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

C133H147F9N12O10 — CID 158001099

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

3-[2-[4-[4-(4,4-difluorocyclohexyl)-3-[fluoro-(4-methylphenyl)methyl]-5-hydroxy-7,7-dimethyl-6,8-dihydro-5H-quinolin-2-yl]piperidin-1-yl]pyrimidin-5-yl]benzoic acid;methyl 3-[2-[4-[4-(4,4-difluorocyclohexyl)-3-[fluoro-(4-methylphenyl)methyl]-5-hydroxy-7,7-dimethyl-6,8-dihydro-5H-quinolin-2-yl]piperidin-1-yl]pyrimidin-5-yl]benzoate;methyl 3-[2-[4-[4-(4,4-difluorocyclohexyl)-3-[fluoro-(4-methylphenyl)methyl]-5-[(4-methoxyphenyl)methoxy]-7,7-dimethyl-6,8-dihydro-5H-quinolin-2-yl]piperidin-1-yl]pyrimidin-5-yl]benzoate (PubChem CID 158001099) has the molecular formula C133H147F9N12O10 and a molecular weight of 2244.69 g/mol. Its IUPAC name is 3-[2-[4-[4-(4,4-difluorocyclohexyl)-3-[fluoro-(4-methylphenyl)methyl]-5-hydroxy-7,7-dimethyl-6,8-dihydro-5H-quinolin-2-yl]piperidin-1-yl]pyrimidin-5-yl]benzoic acid;methyl 3-[2-[4-[4-(4,4-difluorocyclohexyl)-3-[fluoro-(4-methylphenyl)methyl]-5-hydroxy-7,7-dimethyl-6,8-dihydro-5H-quinolin-2-yl]piperidin-1-yl]pyrimidin-5-yl]benzoate;methyl 3-[2-[4-[4-(4,4-difluorocyclohexyl)-3-[fluoro-(4-methylphenyl)methyl]-5-[(4-methoxyphenyl)methoxy]-7,7-dimethyl-6,8-dihydro-5H-quinolin-2-yl]piperidin-1-yl]pyrimidin-5-yl]benzoate.

Molecular Properties

• Compound Name: 3-[2-[4-[4-(4,4-difluorocyclohexyl)-3-[fluoro-(4-methylphenyl)methyl]-5-hydroxy-7,7-dimethyl-6,8-dihydro-5H-quinolin-2-yl]piperidin-1-yl]pyrimidin-5-yl]benzoic acid;methyl 3-[2-[4-[4-(4,4-difluorocyclohexyl)-3-[fluoro-(4-methylphenyl)methyl]-5-hydroxy-7,7-dimethyl-6,8-dihydro-5H-quinolin-2-yl]piperidin-1-yl]pyrimidin-5-yl]benzoate;methyl 3-[2-[4-[4-(4,4-difluorocyclohexyl)-3-[fluoro-(4-methylphenyl)methyl]-5-[(4-methoxyphenyl)methoxy]-7,7-dimethyl-6,8-dihydro-5H-quinolin-2-yl]piperidin-1-yl]pyrimidin-5-yl]benzoate
• PubChem CID: 158001099
• Molecular Formula: C133H147F9N12O10
• Molecular Weight: 2244.69 g/mol
• Exact Mass: 2243.12
• IUPAC Name: 3-[2-[4-[4-(4,4-difluorocyclohexyl)-3-[fluoro-(4-methylphenyl)methyl]-5-hydroxy-7,7-dimethyl-6,8-dihydro-5H-quinolin-2-yl]piperidin-1-yl]pyrimidin-5-yl]benzoic acid;methyl 3-[2-[4-[4-(4,4-difluorocyclohexyl)-3-[fluoro-(4-methylphenyl)methyl]-5-hydroxy-7,7-dimethyl-6,8-dihydro-5H-quinolin-2-yl]piperidin-1-yl]pyrimidin-5-yl]benzoate;methyl 3-[2-[4-[4-(4,4-difluorocyclohexyl)-3-[fluoro-(4-methylphenyl)methyl]-5-[(4-methoxyphenyl)methoxy]-7,7-dimethyl-6,8-dihydro-5H-quinolin-2-yl]piperidin-1-yl]pyrimidin-5-yl]benzoate
• SMILES: COC(=O)c1cccc(-c2cnc(N3CCC(c4nc5c(c(C6CCC(F)(F)CC6)c4C(F)c4ccc(C)cc4)C(O)CC(C)(C)C5)CC3)nc2)c1.COC(=O)c1cccc(-c2cnc(N3CCC(c4nc5c(c(C6CCC(F)(F)CC6)c4C(F)c4ccc(C)cc4)C(OCc4ccc(OC)cc4)CC(C)(C)C5)CC3)nc2)c1.Cc1ccc(C(F)c2c(C3CCN(c4ncc(-c5cccc(C(=O)O)c5)cn4)CC3)nc3c(c2C2CCC(F)(F)CC2)C(O)CC(C)(C)C3)cc1
• InChI: InChI=1S/C50H55F3N4O4.C42H47F3N4O3.C41H45F3N4O3/c1-31-9-13-34(14-10-31)45(51)44-42(33-17-21-50(52,53)22-18-33)43-40(26-49(2,3)27-41(43)61-30-32-11-15-39(59-4)16-12-32)56-46(44)35-19-23-57(24-20-35)48-54-28-38(29-55-48)36-7-6-8-37(25-36)47(58)60-5;1-25-8-10-27(11-9-25)37(43)36-34(26-12-16-42(44,45)17-13-26)35-32(21-41(2,3)22-33(35)50)48-38(36)28-14-18-49(19-15-28)40-46-23-31(24-47-40)29-6-5-7-30(20-29)39(51)52-4;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/h6-16,25,28-29,33,35,41,45H,17-24,26-27,30H2,1-5H3;5-11,20,23-24,26,28,33,37,50H,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)
• InChIKey: FDTAUZINSRFSFU-UHFFFAOYSA-N
• XLogP: 30.27
• TPSA: 274.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 21
• Rotatable Bonds: 25
• Heavy Atoms: 164
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2244.69
LogP ≤ 5	30.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	21

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-[4-(4,4-difluorocyclohexyl)-3-[fluoro-(4-methylphenyl)methyl]-5-hydroxy-7,7-dimethyl-6,8-dihydro-5H-quinolin-2-yl]piperidin-1-yl]pyrimidin-5-yl]benzoic acid;methyl 3-[2-[4-[4-(4,4-difluorocyclohexyl)-3-[fluoro-(4-methylphenyl)methyl]-5-hydroxy-7,7-dimethyl-6,8-dihydro-5H-quinolin-2-yl]piperidin-1-yl]pyrimidin-5-yl]benzoate;methyl 3-[2-[4-[4-(4,4-difluorocyclohexyl)-3-[fluoro-(4-methylphenyl)methyl]-5-[(4-methoxyphenyl)methoxy]-7,7-dimethyl-6,8-dihydro-5H-quinolin-2-yl]piperidin-1-yl]pyrimidin-5-yl]benzoate?

The IUPAC name of 3-[2-[4-[4-(4,4-difluorocyclohexyl)-3-[fluoro-(4-methylphenyl)methyl]-5-hydroxy-7,7-dimethyl-6,8-dihydro-5H-quinolin-2-yl]piperidin-1-yl]pyrimidin-5-yl]benzoic acid;methyl 3-[2-[4-[4-(4,4-difluorocyclohexyl)-3-[fluoro-(4-methylphenyl)methyl]-5-hydroxy-7,7-dimethyl-6,8-dihydro-5H-quinolin-2-yl]piperidin-1-yl]pyrimidin-5-yl]benzoate;methyl 3-[2-[4-[4-(4,4-difluorocyclohexyl)-3-[fluoro-(4-methylphenyl)methyl]-5-[(4-methoxyphenyl)methoxy]-7,7-dimethyl-6,8-dihydro-5H-quinolin-2-yl]piperidin-1-yl]pyrimidin-5-yl]benzoate (CID 158001099) is 3-[2-[4-[4-(4,4-difluorocyclohexyl)-3-[fluoro-(4-methylphenyl)methyl]-5-hydroxy-7,7-dimethyl-6,8-dihydro-5H-quinolin-2-yl]piperidin-1-yl]pyrimidin-5-yl]benzoic acid;methyl 3-[2-[4-[4-(4,4-difluorocyclohexyl)-3-[fluoro-(4-methylphenyl)methyl]-5-hydroxy-7,7-dimethyl-6,8-dihydro-5H-quinolin-2-yl]piperidin-1-yl]pyrimidin-5-yl]benzoate;methyl 3-[2-[4-[4-(4,4-difluorocyclohexyl)-3-[fluoro-(4-methylphenyl)methyl]-5-[(4-methoxyphenyl)methoxy]-7,7-dimethyl-6,8-dihydro-5H-quinolin-2-yl]piperidin-1-yl]pyrimidin-5-yl]benzoate.

What is the SMILES notation for 3-[2-[4-[4-(4,4-difluorocyclohexyl)-3-[fluoro-(4-methylphenyl)methyl]-5-hydroxy-7,7-dimethyl-6,8-dihydro-5H-quinolin-2-yl]piperidin-1-yl]pyrimidin-5-yl]benzoic acid;methyl 3-[2-[4-[4-(4,4-difluorocyclohexyl)-3-[fluoro-(4-methylphenyl)methyl]-5-hydroxy-7,7-dimethyl-6,8-dihydro-5H-quinolin-2-yl]piperidin-1-yl]pyrimidin-5-yl]benzoate;methyl 3-[2-[4-[4-(4,4-difluorocyclohexyl)-3-[fluoro-(4-methylphenyl)methyl]-5-[(4-methoxyphenyl)methoxy]-7,7-dimethyl-6,8-dihydro-5H-quinolin-2-yl]piperidin-1-yl]pyrimidin-5-yl]benzoate?

The canonical SMILES for 3-[2-[4-[4-(4,4-difluorocyclohexyl)-3-[fluoro-(4-methylphenyl)methyl]-5-hydroxy-7,7-dimethyl-6,8-dihydro-5H-quinolin-2-yl]piperidin-1-yl]pyrimidin-5-yl]benzoic acid;methyl 3-[2-[4-[4-(4,4-difluorocyclohexyl)-3-[fluoro-(4-methylphenyl)methyl]-5-hydroxy-7,7-dimethyl-6,8-dihydro-5H-quinolin-2-yl]piperidin-1-yl]pyrimidin-5-yl]benzoate;methyl 3-[2-[4-[4-(4,4-difluorocyclohexyl)-3-[fluoro-(4-methylphenyl)methyl]-5-[(4-methoxyphenyl)methoxy]-7,7-dimethyl-6,8-dihydro-5H-quinolin-2-yl]piperidin-1-yl]pyrimidin-5-yl]benzoate is COC(=O)c1cccc(-c2cnc(N3CCC(c4nc5c(c(C6CCC(F)(F)CC6)c4C(F)c4ccc(C)cc4)C(O)CC(C)(C)C5)CC3)nc2)c1.COC(=O)c1cccc(-c2cnc(N3CCC(c4nc5c(c(C6CCC(F)(F)CC6)c4C(F)c4ccc(C)cc4)C(OCc4ccc(OC)cc4)CC(C)(C)C5)CC3)nc2)c1.Cc1ccc(C(F)c2c(C3CCN(c4ncc(-c5cccc(C(=O)O)c5)cn4)CC3)nc3c(c2C2CCC(F)(F)CC2)C(O)CC(C)(C)C3)cc1.

What is the InChIKey of 3-[2-[4-[4-(4,4-difluorocyclohexyl)-3-[fluoro-(4-methylphenyl)methyl]-5-hydroxy-7,7-dimethyl-6,8-dihydro-5H-quinolin-2-yl]piperidin-1-yl]pyrimidin-5-yl]benzoic acid;methyl 3-[2-[4-[4-(4,4-difluorocyclohexyl)-3-[fluoro-(4-methylphenyl)methyl]-5-hydroxy-7,7-dimethyl-6,8-dihydro-5H-quinolin-2-yl]piperidin-1-yl]pyrimidin-5-yl]benzoate;methyl 3-[2-[4-[4-(4,4-difluorocyclohexyl)-3-[fluoro-(4-methylphenyl)methyl]-5-[(4-methoxyphenyl)methoxy]-7,7-dimethyl-6,8-dihydro-5H-quinolin-2-yl]piperidin-1-yl]pyrimidin-5-yl]benzoate?

The InChIKey is FDTAUZINSRFSFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H55F3N4O4.C42H47F3N4O3.C41H45F3N4O3/c1-31-9-13-34(14-10-31)45(51)44-42(33-17-21-50(52,53)22-18-33)43-40(26-49(2,3)27-41(43)61-30-32-11-15-39(59-4)16-12-32)56-46(44)35-19-23-57(24-20-35)48-54-28-38(29-55-48)36-7-6-8-37(25-36)47(58)60-5;1-25-8-10-27(11-9-25)37(43)36-34(26-12-16-42(44,45)17-13-26)35-32(21-41(2,3)22-33(35)50)48-38(36)28-14-18-49(19-15-28)40-46-23-31(24-47-40)29-6-5-7-30(20-29)39(51)52-4;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/h6-16,25,28-29,33,35,41,45H,17-24,26-27,30H2,1-5H3;5-11,20,23-24,26,28,33,37,50H,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).

What are the key properties of 3-[2-[4-[4-(4,4-difluorocyclohexyl)-3-[fluoro-(4-methylphenyl)methyl]-5-hydroxy-7,7-dimethyl-6,8-dihydro-5H-quinolin-2-yl]piperidin-1-yl]pyrimidin-5-yl]benzoic acid;methyl 3-[2-[4-[4-(4,4-difluorocyclohexyl)-3-[fluoro-(4-methylphenyl)methyl]-5-hydroxy-7,7-dimethyl-6,8-dihydro-5H-quinolin-2-yl]piperidin-1-yl]pyrimidin-5-yl]benzoate;methyl 3-[2-[4-[4-(4,4-difluorocyclohexyl)-3-[fluoro-(4-methylphenyl)methyl]-5-[(4-methoxyphenyl)methoxy]-7,7-dimethyl-6,8-dihydro-5H-quinolin-2-yl]piperidin-1-yl]pyrimidin-5-yl]benzoate?

3-[2-[4-[4-(4,4-difluorocyclohexyl)-3-[fluoro-(4-methylphenyl)methyl]-5-hydroxy-7,7-dimethyl-6,8-dihydro-5H-quinolin-2-yl]piperidin-1-yl]pyrimidin-5-yl]benzoic acid;methyl 3-[2-[4-[4-(4,4-difluorocyclohexyl)-3-[fluoro-(4-methylphenyl)methyl]-5-hydroxy-7,7-dimethyl-6,8-dihydro-5H-quinolin-2-yl]piperidin-1-yl]pyrimidin-5-yl]benzoate;methyl 3-[2-[4-[4-(4,4-difluorocyclohexyl)-3-[fluoro-(4-methylphenyl)methyl]-5-[(4-methoxyphenyl)methoxy]-7,7-dimethyl-6,8-dihydro-5H-quinolin-2-yl]piperidin-1-yl]pyrimidin-5-yl]benzoate has a molecular weight of 2244.69 g/mol, XLogP of 30.27, 25 rotatable bonds, 3 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[4-[4-(4,4-difluorocyclohexyl)-3-[fluoro-(4-methylphenyl)methyl]-5-hydroxy-7,7-dimethyl-6,8-dihydro-5H-quinolin-2-yl]piperidin-1-yl]pyrimidin-5-yl]benzoic acid;methyl 3-[2-[4-[4-(4,4-difluorocyclohexyl)-3-[fluoro-(4-methylphenyl)methyl]-5-hydroxy-7,7-dimethyl-6,8-dihydro-5H-quinolin-2-yl]piperidin-1-yl]pyrimidin-5-yl]benzoate;methyl 3-[2-[4-[4-(4,4-difluorocyclohexyl)-3-[fluoro-(4-methylphenyl)methyl]-5-[(4-methoxyphenyl)methoxy]-7,7-dimethyl-6,8-dihydro-5H-quinolin-2-yl]piperidin-1-yl]pyrimidin-5-yl]benzoate is sourced from PubChem (CID 158001099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).