3-[2-[4-[(5S)-4-(4,4-difluorocyclohexyl)-3-[(S)-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;dihydrochloride

C41H44Cl2F6N4O3 — CID 71657275

IUPAC3-[2-[4-[(5S)-4-(4,4-difluorocyclohexyl)-3-[(S)-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;dihydrochloride
SMILESCC1(C)Cc2nc(C3CCN(c4ncc(-c5cccc(C(=O)O)c5)cn4)CC3)c([C@@H](F)c3ccc(C(F)(F)F)cc3)c(C3CCC(F)(F)CC3)c2[C@@H](O)C1.Cl.Cl
InChIInChI=1S/C41H42F6N4O3.2ClH/c1-39(2)19-30-33(31(52)20-39)32(23-10-14-40(43,44)15-11-23)34(35(42)24-6-8-29(9-7-24)41(45,46)47)36(50-30)25-12-16-51(17-13-25)38-48-21-28(22-49-38)26-4-3-5-27(18-26)37(53)54;;/h3-9,18,21-23,25,31,35,52H,10-17,19-20H2,1-2H3,(H,53,54);2*1H/t31-,35-;;/m0../s1
InChIKeyPVYHDXGYENVIPT-WTGGAJLFSA-N
MW825.72 g/mol
LogP10.84
Rot. Bonds7

About 3-[2-[4-[(5S)-4-(4,4-difluorocyclohexyl)-3-[(S)-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;dihydrochloride

3-[2-[4-[(5S)-4-(4,4-difluorocyclohexyl)-3-[(S)-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;dihydrochloride (PubChem CID 71657275) has the molecular formula C41H44Cl2F6N4O3 and a molecular weight of 825.72 g/mol. Its IUPAC name is 3-[2-[4-[(5S)-4-(4,4-difluorocyclohexyl)-3-[(S)-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;dihydrochloride.

Molecular Properties

Compound Name3-[2-[4-[(5S)-4-(4,4-difluorocyclohexyl)-3-[(S)-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;dihydrochloride
PubChem CID71657275
Molecular FormulaC41H44Cl2F6N4O3
Molecular Weight825.72 g/mol
Exact Mass824.27
IUPAC Name3-[2-[4-[(5S)-4-(4,4-difluorocyclohexyl)-3-[(S)-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;dihydrochloride
SMILESCC1(C)Cc2nc(C3CCN(c4ncc(-c5cccc(C(=O)O)c5)cn4)CC3)c([C@@H](F)c3ccc(C(F)(F)F)cc3)c(C3CCC(F)(F)CC3)c2[C@@H](O)C1.Cl.Cl
InChIInChI=1S/C41H42F6N4O3.2ClH/c1-39(2)19-30-33(31(52)20-39)32(23-10-14-40(43,44)15-11-23)34(35(42)24-6-8-29(9-7-24)41(45,46)47)36(50-30)25-12-16-51(17-13-25)38-48-21-28(22-49-38)26-4-3-5-27(18-26)37(53)54;;/h3-9,18,21-23,25,31,35,52H,10-17,19-20H2,1-2H3,(H,53,54);2*1H/t31-,35-;;/m0../s1
InChIKeyPVYHDXGYENVIPT-WTGGAJLFSA-N
XLogP10.84
TPSA99.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500825.72
LogP ≤ 510.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-[2-[4-[(5S)-4-(4,4-difluorocyclohexyl)-3-[(S)-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;dihydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-[(5S)-4-(4,4-difluorocyclohexyl)-3-[(S)-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;dihydrochloride?
The IUPAC name of 3-[2-[4-[(5S)-4-(4,4-difluorocyclohexyl)-3-[(S)-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;dihydrochloride (CID 71657275) is 3-[2-[4-[(5S)-4-(4,4-difluorocyclohexyl)-3-[(S)-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;dihydrochloride.
What is the SMILES notation for 3-[2-[4-[(5S)-4-(4,4-difluorocyclohexyl)-3-[(S)-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;dihydrochloride?
The canonical SMILES for 3-[2-[4-[(5S)-4-(4,4-difluorocyclohexyl)-3-[(S)-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;dihydrochloride is CC1(C)Cc2nc(C3CCN(c4ncc(-c5cccc(C(=O)O)c5)cn4)CC3)c([C@@H](F)c3ccc(C(F)(F)F)cc3)c(C3CCC(F)(F)CC3)c2[C@@H](O)C1.Cl.Cl.
What is the InChIKey of 3-[2-[4-[(5S)-4-(4,4-difluorocyclohexyl)-3-[(S)-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;dihydrochloride?
The InChIKey is PVYHDXGYENVIPT-WTGGAJLFSA-N. The full InChI is InChI=1S/C41H42F6N4O3.2ClH/c1-39(2)19-30-33(31(52)20-39)32(23-10-14-40(43,44)15-11-23)34(35(42)24-6-8-29(9-7-24)41(45,46)47)36(50-30)25-12-16-51(17-13-25)38-48-21-28(22-49-38)26-4-3-5-27(18-26)37(53)54;;/h3-9,18,21-23,25,31,35,52H,10-17,19-20H2,1-2H3,(H,53,54);2*1H/t31-,35-;;/m0../s1.
What are the key properties of 3-[2-[4-[(5S)-4-(4,4-difluorocyclohexyl)-3-[(S)-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;dihydrochloride?
3-[2-[4-[(5S)-4-(4,4-difluorocyclohexyl)-3-[(S)-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;dihydrochloride has a molecular weight of 825.72 g/mol, XLogP of 10.84, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-[(5S)-4-(4,4-difluorocyclohexyl)-3-[(S)-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;dihydrochloride is sourced from PubChem (CID 71657275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).