3-[2-[4-[(5S)-4-(4,4-difluorocyclohexyl)-3-[(S)-fluoro-(4-methylphenyl)methyl]-5-hydroxy-7,7-dimethyl-6,8-dihydro-5H-quinolin-2-yl]piperidin-1-yl]pyrimidin-5-yl]benzoic acid;1-[3-[2-[4-[(5S)-4-(4,4-difluorocyclohexyl)-3-[(S)-fluoro-(4-methylphenyl)methyl]-5-hydroxy-7,7-dimethyl-6,8-dihydro-5H-quinolin-2-yl]piperidin-1-yl]pyrimidin-5-yl]phenyl]ethanone;1-[3-[2-[4-[(5S)-4-(4,4-difluorocyclohexyl)-3-[(S)-fluoro-(4-methylphenyl)methyl]-5-[(4-methoxyphenyl)methoxy]-7,7-dimethyl-6,8-dihydro-5H-quinolin-2-yl]piperidin-1-yl]pyrimidin-5-yl]phenyl]ethanone

C133H147F9N12O8 — CID 158985485

IUPAC3-[2-[4-[(5S)-4-(4,4-difluorocyclohexyl)-3-[(S)-fluoro-(4-methylphenyl)methyl]-5-hydroxy-7,7-dimethyl-6,8-dihydro-5H-quinolin-2-yl]piperidin-1-yl]pyrimidin-5-yl]benzoic acid;1-[3-[2-[4-[(5S)-4-(4,4-difluorocyclohexyl)-3-[(S)-fluoro-(4-methylphenyl)methyl]-5-hydroxy-7,7-dimethyl-6,8-dihydro-5H-quinolin-2-yl]piperidin-1-yl]pyrimidin-5-yl]phenyl]ethanone;1-[3-[2-[4-[(5S)-4-(4,4-difluorocyclohexyl)-3-[(S)-fluoro-(4-methylphenyl)methyl]-5-[(4-methoxyphenyl)methoxy]-7,7-dimethyl-6,8-dihydro-5H-quinolin-2-yl]piperidin-1-yl]pyrimidin-5-yl]phenyl]ethanone
SMILESCC(=O)c1cccc(-c2cnc(N3CCC(c4nc5c(c(C6CCC(F)(F)CC6)c4[C@@H](F)c4ccc(C)cc4)[C@@H](O)CC(C)(C)C5)CC3)nc2)c1.COc1ccc(CO[C@H]2CC(C)(C)Cc3nc(C4CCN(c5ncc(-c6cccc(C(C)=O)c6)cn5)CC4)c([C@@H](F)c4ccc(C)cc4)c(C4CCC(F)(F)CC4)c32)cc1.Cc1ccc([C@H](F)c2c(C3CCN(c4ncc(-c5cccc(C(=O)O)c5)cn4)CC3)nc3c(c2C2CCC(F)(F)CC2)[C@@H](O)CC(C)(C)C3)cc1
InChIInChI=1S/C50H55F3N4O3.C42H47F3N4O2.C41H45F3N4O3/c1-31-9-13-35(14-10-31)46(51)45-43(34-17-21-50(52,53)22-18-34)44-41(26-49(3,4)27-42(44)60-30-33-11-15-40(59-5)16-12-33)56-47(45)36-19-23-57(24-20-36)48-54-28-39(29-55-48)38-8-6-7-37(25-38)32(2)58;1-25-8-10-28(11-9-25)38(43)37-35(27-12-16-42(44,45)17-13-27)36-33(21-41(3,4)22-34(36)51)48-39(37)29-14-18-49(19-15-29)40-46-23-32(24-47-40)31-7-5-6-30(20-31)26(2)50;1-24-7-9-26(10-8-24)36(42)35-33(25-11-15-41(43,44)16-12-25)34-31(20-40(2,3)21-32(34)49)47-37(35)27-13-17-48(18-14-27)39-45-22-30(23-46-39)28-5-4-6-29(19-28)38(50)51/h6-16,25,28-29,34,36,42,46H,17-24,26-27,30H2,1-5H3;5-11,20,23-24,27,29,34,38,51H,12-19,21-22H2,1-4H3;4-10,19,22-23,25,27,32,36,49H,11-18,20-21H2,1-3H3,(H,50,51)/t42-,46-;34-,38-;32-,36-/m000/s1
InChIKeyJPNDJOSBVFEOTG-GETRHGMJSA-N
MW2212.70 g/mol
LogP31.10
Rot. Bonds25

About 3-[2-[4-[(5S)-4-(4,4-difluorocyclohexyl)-3-[(S)-fluoro-(4-methylphenyl)methyl]-5-hydroxy-7,7-dimethyl-6,8-dihydro-5H-quinolin-2-yl]piperidin-1-yl]pyrimidin-5-yl]benzoic acid;1-[3-[2-[4-[(5S)-4-(4,4-difluorocyclohexyl)-3-[(S)-fluoro-(4-methylphenyl)methyl]-5-hydroxy-7,7-dimethyl-6,8-dihydro-5H-quinolin-2-yl]piperidin-1-yl]pyrimidin-5-yl]phenyl]ethanone;1-[3-[2-[4-[(5S)-4-(4,4-difluorocyclohexyl)-3-[(S)-fluoro-(4-methylphenyl)methyl]-5-[(4-methoxyphenyl)methoxy]-7,7-dimethyl-6,8-dihydro-5H-quinolin-2-yl]piperidin-1-yl]pyrimidin-5-yl]phenyl]ethanone

3-[2-[4-[(5S)-4-(4,4-difluorocyclohexyl)-3-[(S)-fluoro-(4-methylphenyl)methyl]-5-hydroxy-7,7-dimethyl-6,8-dihydro-5H-quinolin-2-yl]piperidin-1-yl]pyrimidin-5-yl]benzoic acid;1-[3-[2-[4-[(5S)-4-(4,4-difluorocyclohexyl)-3-[(S)-fluoro-(4-methylphenyl)methyl]-5-hydroxy-7,7-dimethyl-6,8-dihydro-5H-quinolin-2-yl]piperidin-1-yl]pyrimidin-5-yl]phenyl]ethanone;1-[3-[2-[4-[(5S)-4-(4,4-difluorocyclohexyl)-3-[(S)-fluoro-(4-methylphenyl)methyl]-5-[(4-methoxyphenyl)methoxy]-7,7-dimethyl-6,8-dihydro-5H-quinolin-2-yl]piperidin-1-yl]pyrimidin-5-yl]phenyl]ethanone (PubChem CID 158985485) has the molecular formula C133H147F9N12O8 and a molecular weight of 2212.70 g/mol. Its IUPAC name is 3-[2-[4-[(5S)-4-(4,4-difluorocyclohexyl)-3-[(S)-fluoro-(4-methylphenyl)methyl]-5-hydroxy-7,7-dimethyl-6,8-dihydro-5H-quinolin-2-yl]piperidin-1-yl]pyrimidin-5-yl]benzoic acid;1-[3-[2-[4-[(5S)-4-(4,4-difluorocyclohexyl)-3-[(S)-fluoro-(4-methylphenyl)methyl]-5-hydroxy-7,7-dimethyl-6,8-dihydro-5H-quinolin-2-yl]piperidin-1-yl]pyrimidin-5-yl]phenyl]ethanone;1-[3-[2-[4-[(5S)-4-(4,4-difluorocyclohexyl)-3-[(S)-fluoro-(4-methylphenyl)methyl]-5-[(4-methoxyphenyl)methoxy]-7,7-dimethyl-6,8-dihydro-5H-quinolin-2-yl]piperidin-1-yl]pyrimidin-5-yl]phenyl]ethanone.

Molecular Properties

Compound Name3-[2-[4-[(5S)-4-(4,4-difluorocyclohexyl)-3-[(S)-fluoro-(4-methylphenyl)methyl]-5-hydroxy-7,7-dimethyl-6,8-dihydro-5H-quinolin-2-yl]piperidin-1-yl]pyrimidin-5-yl]benzoic acid;1-[3-[2-[4-[(5S)-4-(4,4-difluorocyclohexyl)-3-[(S)-fluoro-(4-methylphenyl)methyl]-5-hydroxy-7,7-dimethyl-6,8-dihydro-5H-quinolin-2-yl]piperidin-1-yl]pyrimidin-5-yl]phenyl]ethanone;1-[3-[2-[4-[(5S)-4-(4,4-difluorocyclohexyl)-3-[(S)-fluoro-(4-methylphenyl)methyl]-5-[(4-methoxyphenyl)methoxy]-7,7-dimethyl-6,8-dihydro-5H-quinolin-2-yl]piperidin-1-yl]pyrimidin-5-yl]phenyl]ethanone
PubChem CID158985485
Molecular FormulaC133H147F9N12O8
Molecular Weight2212.70 g/mol
Exact Mass2211.13
IUPAC Name3-[2-[4-[(5S)-4-(4,4-difluorocyclohexyl)-3-[(S)-fluoro-(4-methylphenyl)methyl]-5-hydroxy-7,7-dimethyl-6,8-dihydro-5H-quinolin-2-yl]piperidin-1-yl]pyrimidin-5-yl]benzoic acid;1-[3-[2-[4-[(5S)-4-(4,4-difluorocyclohexyl)-3-[(S)-fluoro-(4-methylphenyl)methyl]-5-hydroxy-7,7-dimethyl-6,8-dihydro-5H-quinolin-2-yl]piperidin-1-yl]pyrimidin-5-yl]phenyl]ethanone;1-[3-[2-[4-[(5S)-4-(4,4-difluorocyclohexyl)-3-[(S)-fluoro-(4-methylphenyl)methyl]-5-[(4-methoxyphenyl)methoxy]-7,7-dimethyl-6,8-dihydro-5H-quinolin-2-yl]piperidin-1-yl]pyrimidin-5-yl]phenyl]ethanone
SMILESCC(=O)c1cccc(-c2cnc(N3CCC(c4nc5c(c(C6CCC(F)(F)CC6)c4[C@@H](F)c4ccc(C)cc4)[C@@H](O)CC(C)(C)C5)CC3)nc2)c1.COc1ccc(CO[C@H]2CC(C)(C)Cc3nc(C4CCN(c5ncc(-c6cccc(C(C)=O)c6)cn5)CC4)c([C@@H](F)c4ccc(C)cc4)c(C4CCC(F)(F)CC4)c32)cc1.Cc1ccc([C@H](F)c2c(C3CCN(c4ncc(-c5cccc(C(=O)O)c5)cn4)CC3)nc3c(c2C2CCC(F)(F)CC2)[C@@H](O)CC(C)(C)C3)cc1
InChIInChI=1S/C50H55F3N4O3.C42H47F3N4O2.C41H45F3N4O3/c1-31-9-13-35(14-10-31)46(51)45-43(34-17-21-50(52,53)22-18-34)44-41(26-49(3,4)27-42(44)60-30-33-11-15-40(59-5)16-12-33)56-47(45)36-19-23-57(24-20-36)48-54-28-39(29-55-48)38-8-6-7-37(25-38)32(2)58;1-25-8-10-28(11-9-25)38(43)37-35(27-12-16-42(44,45)17-13-27)36-33(21-41(3,4)22-34(36)51)48-39(37)29-14-18-49(19-15-29)40-46-23-32(24-47-40)31-7-5-6-30(20-31)26(2)50;1-24-7-9-26(10-8-24)36(42)35-33(25-11-15-41(43,44)16-12-25)34-31(20-40(2,3)21-32(34)49)47-37(35)27-13-17-48(18-14-27)39-45-22-30(23-46-39)28-5-4-6-29(19-28)38(50)51/h6-16,25,28-29,34,36,42,46H,17-24,26-27,30H2,1-5H3;5-11,20,23-24,27,29,34,38,51H,12-19,21-22H2,1-4H3;4-10,19,22-23,25,27,32,36,49H,11-18,20-21H2,1-3H3,(H,50,51)/t42-,46-;34-,38-;32-,36-/m000/s1
InChIKeyJPNDJOSBVFEOTG-GETRHGMJSA-N
XLogP31.10
TPSA256.09 Ų
H-Bond Donors3
H-Bond Acceptors19
Rotatable Bonds25
Heavy Atoms162
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002212.70
LogP ≤ 531.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1019

Analyze 3-[2-[4-[(5S)-4-(4,4-difluorocyclohexyl)-3-[(S)-fluoro-(4-methylphenyl)methyl]-5-hydroxy-7,7-dimethyl-6,8-dihydro-5H-quinolin-2-yl]piperidin-1-yl]pyrimidin-5-yl]benzoic acid;1-[3-[2-[4-[(5S)-4-(4,4-difluorocyclohexyl)-3-[(S)-fluoro-(4-methylphenyl)methyl]-5-hydroxy-7,7-dimethyl-6,8-dihydro-5H-quinolin-2-yl]piperidin-1-yl]pyrimidin-5-yl]phenyl]ethanone;1-[3-[2-[4-[(5S)-4-(4,4-difluorocyclohexyl)-3-[(S)-fluoro-(4-methylphenyl)methyl]-5-[(4-methoxyphenyl)methoxy]-7,7-dimethyl-6,8-dihydro-5H-quinolin-2-yl]piperidin-1-yl]pyrimidin-5-yl]phenyl]ethanone with MolForge

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Related Compounds

(5S)-2-{1-[5-(3-Carboxyphenyl)pyrimidin-2-yl]piperidin-4-yl}-4-(4,4-difluorocyclohexyl)-3-{(S)-fluoro[4-(trifluoromethyl)phenyl]methyl}-7,7-dimethyl-5,6,7,8-tetrahydroquinolin-5-ol
CID 71657276
(5S)-4-(4,4-Difluorocyclohexyl)-3-{(S)-fluoro[4-(trifluoromethyl)phenyl]methyl}-2-{1-[5-(3-hydroxy-3-methylbutoxy)pyrimidin-2-yl]piperidin-4-yl}-7,7-dimethyl-5,6,7,8-tetrahydroquinolin-5-ol hemifumarate
CID 71657068
(5S)-2-{1-[5-(3-Carboxyphenyl)pyrimidin-2-yl]piperidin-4-yl}-4-(4,4-difluorocyclohexyl)-3-{(S)-fluoro[4-(trifluoromethyl)phenyl]methyl}-7,7-dimethyl-5,6,7,8-tetrahydroquinolin-5-ol dihydrochloride
CID 71657275
3-[2-[4-[4-(4,4-difluorocyclohexyl)-3-[fluoro-[4-(trifluoromethyl)phenyl]methyl]-5-hydroxy-7,7-dimethyl-6,8-dihydro-5H-quinolin-2-yl]piperidin-1-yl]pyrimidin-5-yl]benzoic acid
CID 78140799
4-(4,4-Difluorocyclohexyl)-3-{fluoro[4-(trifluoromethyl)phenyl]methyl}-5-[(4-methoxybenzyl)oxy]-7,7-dimethyl-2-[1-(pyrimidin-2-yl)piperidin-4-yl]-5,6,7,8-tetrahydroquinoline
CID 86682424
4-(4,4-Difluorocyclohexyl)-2-(1-{5-[4-(ethoxycarbonyl)piperidin-1-yl]pyrimidin-2-yl}piperidin-4-yl)-3-{fluoro[4-(trifluoromethyl)phenyl]methyl}-5-[(4-methoxybenzyl)oxy]-7,7-dimethyl-5,6,7,8-tetrahydroquinoline
CID 86682428
2-{1-[5-(Cyclohex-1-en-1-yl)pyrimidin-2-yl]piperidin-4-yl}-4-(4,4-difluorocyclohexyl)-3-{fluoro[4-(trifluoromethyl)phenyl]methyl}-5-[(4-methoxybenzyl)oxy]-7,7-dimethyl-5,6,7,8-tetrahydroquinoline
CID 86682430
(-)-4-(4,4-Difluorocyclohexyl)-3-{fluoro[4-(trifluoromethyl)phenyl]methyl}-2-[1-[5-(hydroxymethyl)pyrimidin-2-yl]piperidin-4-yl]-5-[(4-methoxybenzyl)oxy]-7,7-dimethyl-5,6,7,8-tetrahydroquinoline
CID 86682431
4-(4,4-Difluorocyclohexyl)-3-{fluoro[4-(trifluoromethyl)phenyl]methyl}-2-[1-(5-formylpyrimidin-2-yl)piperidin-4-yl]-5-[(4-methoxybenzyl)oxy]-7,7-dimethyl-5,6,7,8-tetrahydroquinoline
CID 86682432
4-(4,4-Difluorocyclohexyl)-3-{fluoro[4-(trifluoromethyl)phenyl]methyl}-2-{1-[5-(1-hydroxy-2-methylpropyl)pyrimidin-2-yl]piperidin-4-yl}-5-[(4-methoxybenzyl)oxy]-7,7-dimethyl-5,6,7,8-tetrahydroquinoline
CID 86682434
4-(4,4-Difluorocyclohexyl)-2-{1-[5-(ethoxymethyl)pyrimidin-2-yl]piperidin-4-yl}-3-{fluoro[4-(trifluoromethyl)phenyl]methyl}-5-[(4-methoxybenzyl)oxy]-7,7-dimethyl-5,6,7,8-tetrahydroquinoline
CID 86682435
4-(4,4-Difluorocyclohexyl)-3-{fluoro[4-(trifluoromethyl)phenyl]methyl}-5-[(4-methoxybenzyl)oxy]-2-{1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl}-7,7-dimethyl-5,6,7,8-tetrahydroquinoline
CID 86682437

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-[(5S)-4-(4,4-difluorocyclohexyl)-3-[(S)-fluoro-(4-methylphenyl)methyl]-5-hydroxy-7,7-dimethyl-6,8-dihydro-5H-quinolin-2-yl]piperidin-1-yl]pyrimidin-5-yl]benzoic acid;1-[3-[2-[4-[(5S)-4-(4,4-difluorocyclohexyl)-3-[(S)-fluoro-(4-methylphenyl)methyl]-5-hydroxy-7,7-dimethyl-6,8-dihydro-5H-quinolin-2-yl]piperidin-1-yl]pyrimidin-5-yl]phenyl]ethanone;1-[3-[2-[4-[(5S)-4-(4,4-difluorocyclohexyl)-3-[(S)-fluoro-(4-methylphenyl)methyl]-5-[(4-methoxyphenyl)methoxy]-7,7-dimethyl-6,8-dihydro-5H-quinolin-2-yl]piperidin-1-yl]pyrimidin-5-yl]phenyl]ethanone?
The IUPAC name of 3-[2-[4-[(5S)-4-(4,4-difluorocyclohexyl)-3-[(S)-fluoro-(4-methylphenyl)methyl]-5-hydroxy-7,7-dimethyl-6,8-dihydro-5H-quinolin-2-yl]piperidin-1-yl]pyrimidin-5-yl]benzoic acid;1-[3-[2-[4-[(5S)-4-(4,4-difluorocyclohexyl)-3-[(S)-fluoro-(4-methylphenyl)methyl]-5-hydroxy-7,7-dimethyl-6,8-dihydro-5H-quinolin-2-yl]piperidin-1-yl]pyrimidin-5-yl]phenyl]ethanone;1-[3-[2-[4-[(5S)-4-(4,4-difluorocyclohexyl)-3-[(S)-fluoro-(4-methylphenyl)methyl]-5-[(4-methoxyphenyl)methoxy]-7,7-dimethyl-6,8-dihydro-5H-quinolin-2-yl]piperidin-1-yl]pyrimidin-5-yl]phenyl]ethanone (CID 158985485) is 3-[2-[4-[(5S)-4-(4,4-difluorocyclohexyl)-3-[(S)-fluoro-(4-methylphenyl)methyl]-5-hydroxy-7,7-dimethyl-6,8-dihydro-5H-quinolin-2-yl]piperidin-1-yl]pyrimidin-5-yl]benzoic acid;1-[3-[2-[4-[(5S)-4-(4,4-difluorocyclohexyl)-3-[(S)-fluoro-(4-methylphenyl)methyl]-5-hydroxy-7,7-dimethyl-6,8-dihydro-5H-quinolin-2-yl]piperidin-1-yl]pyrimidin-5-yl]phenyl]ethanone;1-[3-[2-[4-[(5S)-4-(4,4-difluorocyclohexyl)-3-[(S)-fluoro-(4-methylphenyl)methyl]-5-[(4-methoxyphenyl)methoxy]-7,7-dimethyl-6,8-dihydro-5H-quinolin-2-yl]piperidin-1-yl]pyrimidin-5-yl]phenyl]ethanone.
What is the SMILES notation for 3-[2-[4-[(5S)-4-(4,4-difluorocyclohexyl)-3-[(S)-fluoro-(4-methylphenyl)methyl]-5-hydroxy-7,7-dimethyl-6,8-dihydro-5H-quinolin-2-yl]piperidin-1-yl]pyrimidin-5-yl]benzoic acid;1-[3-[2-[4-[(5S)-4-(4,4-difluorocyclohexyl)-3-[(S)-fluoro-(4-methylphenyl)methyl]-5-hydroxy-7,7-dimethyl-6,8-dihydro-5H-quinolin-2-yl]piperidin-1-yl]pyrimidin-5-yl]phenyl]ethanone;1-[3-[2-[4-[(5S)-4-(4,4-difluorocyclohexyl)-3-[(S)-fluoro-(4-methylphenyl)methyl]-5-[(4-methoxyphenyl)methoxy]-7,7-dimethyl-6,8-dihydro-5H-quinolin-2-yl]piperidin-1-yl]pyrimidin-5-yl]phenyl]ethanone?
The canonical SMILES for 3-[2-[4-[(5S)-4-(4,4-difluorocyclohexyl)-3-[(S)-fluoro-(4-methylphenyl)methyl]-5-hydroxy-7,7-dimethyl-6,8-dihydro-5H-quinolin-2-yl]piperidin-1-yl]pyrimidin-5-yl]benzoic acid;1-[3-[2-[4-[(5S)-4-(4,4-difluorocyclohexyl)-3-[(S)-fluoro-(4-methylphenyl)methyl]-5-hydroxy-7,7-dimethyl-6,8-dihydro-5H-quinolin-2-yl]piperidin-1-yl]pyrimidin-5-yl]phenyl]ethanone;1-[3-[2-[4-[(5S)-4-(4,4-difluorocyclohexyl)-3-[(S)-fluoro-(4-methylphenyl)methyl]-5-[(4-methoxyphenyl)methoxy]-7,7-dimethyl-6,8-dihydro-5H-quinolin-2-yl]piperidin-1-yl]pyrimidin-5-yl]phenyl]ethanone is CC(=O)c1cccc(-c2cnc(N3CCC(c4nc5c(c(C6CCC(F)(F)CC6)c4[C@@H](F)c4ccc(C)cc4)[C@@H](O)CC(C)(C)C5)CC3)nc2)c1.COc1ccc(CO[C@H]2CC(C)(C)Cc3nc(C4CCN(c5ncc(-c6cccc(C(C)=O)c6)cn5)CC4)c([C@@H](F)c4ccc(C)cc4)c(C4CCC(F)(F)CC4)c32)cc1.Cc1ccc([C@H](F)c2c(C3CCN(c4ncc(-c5cccc(C(=O)O)c5)cn4)CC3)nc3c(c2C2CCC(F)(F)CC2)[C@@H](O)CC(C)(C)C3)cc1.
What is the InChIKey of 3-[2-[4-[(5S)-4-(4,4-difluorocyclohexyl)-3-[(S)-fluoro-(4-methylphenyl)methyl]-5-hydroxy-7,7-dimethyl-6,8-dihydro-5H-quinolin-2-yl]piperidin-1-yl]pyrimidin-5-yl]benzoic acid;1-[3-[2-[4-[(5S)-4-(4,4-difluorocyclohexyl)-3-[(S)-fluoro-(4-methylphenyl)methyl]-5-hydroxy-7,7-dimethyl-6,8-dihydro-5H-quinolin-2-yl]piperidin-1-yl]pyrimidin-5-yl]phenyl]ethanone;1-[3-[2-[4-[(5S)-4-(4,4-difluorocyclohexyl)-3-[(S)-fluoro-(4-methylphenyl)methyl]-5-[(4-methoxyphenyl)methoxy]-7,7-dimethyl-6,8-dihydro-5H-quinolin-2-yl]piperidin-1-yl]pyrimidin-5-yl]phenyl]ethanone?
The InChIKey is JPNDJOSBVFEOTG-GETRHGMJSA-N. The full InChI is InChI=1S/C50H55F3N4O3.C42H47F3N4O2.C41H45F3N4O3/c1-31-9-13-35(14-10-31)46(51)45-43(34-17-21-50(52,53)22-18-34)44-41(26-49(3,4)27-42(44)60-30-33-11-15-40(59-5)16-12-33)56-47(45)36-19-23-57(24-20-36)48-54-28-39(29-55-48)38-8-6-7-37(25-38)32(2)58;1-25-8-10-28(11-9-25)38(43)37-35(27-12-16-42(44,45)17-13-27)36-33(21-41(3,4)22-34(36)51)48-39(37)29-14-18-49(19-15-29)40-46-23-32(24-47-40)31-7-5-6-30(20-31)26(2)50;1-24-7-9-26(10-8-24)36(42)35-33(25-11-15-41(43,44)16-12-25)34-31(20-40(2,3)21-32(34)49)47-37(35)27-13-17-48(18-14-27)39-45-22-30(23-46-39)28-5-4-6-29(19-28)38(50)51/h6-16,25,28-29,34,36,42,46H,17-24,26-27,30H2,1-5H3;5-11,20,23-24,27,29,34,38,51H,12-19,21-22H2,1-4H3;4-10,19,22-23,25,27,32,36,49H,11-18,20-21H2,1-3H3,(H,50,51)/t42-,46-;34-,38-;32-,36-/m000/s1.
What are the key properties of 3-[2-[4-[(5S)-4-(4,4-difluorocyclohexyl)-3-[(S)-fluoro-(4-methylphenyl)methyl]-5-hydroxy-7,7-dimethyl-6,8-dihydro-5H-quinolin-2-yl]piperidin-1-yl]pyrimidin-5-yl]benzoic acid;1-[3-[2-[4-[(5S)-4-(4,4-difluorocyclohexyl)-3-[(S)-fluoro-(4-methylphenyl)methyl]-5-hydroxy-7,7-dimethyl-6,8-dihydro-5H-quinolin-2-yl]piperidin-1-yl]pyrimidin-5-yl]phenyl]ethanone;1-[3-[2-[4-[(5S)-4-(4,4-difluorocyclohexyl)-3-[(S)-fluoro-(4-methylphenyl)methyl]-5-[(4-methoxyphenyl)methoxy]-7,7-dimethyl-6,8-dihydro-5H-quinolin-2-yl]piperidin-1-yl]pyrimidin-5-yl]phenyl]ethanone?
3-[2-[4-[(5S)-4-(4,4-difluorocyclohexyl)-3-[(S)-fluoro-(4-methylphenyl)methyl]-5-hydroxy-7,7-dimethyl-6,8-dihydro-5H-quinolin-2-yl]piperidin-1-yl]pyrimidin-5-yl]benzoic acid;1-[3-[2-[4-[(5S)-4-(4,4-difluorocyclohexyl)-3-[(S)-fluoro-(4-methylphenyl)methyl]-5-hydroxy-7,7-dimethyl-6,8-dihydro-5H-quinolin-2-yl]piperidin-1-yl]pyrimidin-5-yl]phenyl]ethanone;1-[3-[2-[4-[(5S)-4-(4,4-difluorocyclohexyl)-3-[(S)-fluoro-(4-methylphenyl)methyl]-5-[(4-methoxyphenyl)methoxy]-7,7-dimethyl-6,8-dihydro-5H-quinolin-2-yl]piperidin-1-yl]pyrimidin-5-yl]phenyl]ethanone has a molecular weight of 2212.70 g/mol, XLogP of 31.10, 25 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-[(5S)-4-(4,4-difluorocyclohexyl)-3-[(S)-fluoro-(4-methylphenyl)methyl]-5-hydroxy-7,7-dimethyl-6,8-dihydro-5H-quinolin-2-yl]piperidin-1-yl]pyrimidin-5-yl]benzoic acid;1-[3-[2-[4-[(5S)-4-(4,4-difluorocyclohexyl)-3-[(S)-fluoro-(4-methylphenyl)methyl]-5-hydroxy-7,7-dimethyl-6,8-dihydro-5H-quinolin-2-yl]piperidin-1-yl]pyrimidin-5-yl]phenyl]ethanone;1-[3-[2-[4-[(5S)-4-(4,4-difluorocyclohexyl)-3-[(S)-fluoro-(4-methylphenyl)methyl]-5-[(4-methoxyphenyl)methoxy]-7,7-dimethyl-6,8-dihydro-5H-quinolin-2-yl]piperidin-1-yl]pyrimidin-5-yl]phenyl]ethanone is sourced from PubChem (CID 158985485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).