5-[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]pentanoic acid

C39H46F6N4O3 — CID 56599045

IUPAC5-[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]pentanoic acid
SMILESCC1(C)Cc2nc(C3CCN(c4ncc(CCCCC(=O)O)cn4)CC3)c([C@@H](F)c3ccc(C(F)(F)F)cc3)c(C3CCC(F)(F)CC3)c2[C@@H](O)C1
InChIInChI=1S/C39H46F6N4O3/c1-37(2)19-28-32(29(50)20-37)31(24-11-15-38(41,42)16-12-24)33(34(40)25-7-9-27(10-8-25)39(43,44)45)35(48-28)26-13-17-49(18-14-26)36-46-21-23(22-47-36)5-3-4-6-30(51)52/h7-10,21-22,24,26,29,34,50H,3-6,11-20H2,1-2H3,(H,51,52)/t29-,34-/m0/s1
InChIKeyWLWTUSIXNDINEV-DODOAAEWSA-N
MW732.81 g/mol
LogP9.43
Rot. Bonds10

About 5-[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]pentanoic acid

5-[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]pentanoic acid (PubChem CID 56599045) has the molecular formula C39H46F6N4O3 and a molecular weight of 732.81 g/mol. Its IUPAC name is 5-[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]pentanoic acid.

Molecular Properties

Compound Name5-[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]pentanoic acid
PubChem CID56599045
Molecular FormulaC39H46F6N4O3
Molecular Weight732.81 g/mol
Exact Mass732.35
IUPAC Name5-[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]pentanoic acid
SMILESCC1(C)Cc2nc(C3CCN(c4ncc(CCCCC(=O)O)cn4)CC3)c([C@@H](F)c3ccc(C(F)(F)F)cc3)c(C3CCC(F)(F)CC3)c2[C@@H](O)C1
InChIInChI=1S/C39H46F6N4O3/c1-37(2)19-28-32(29(50)20-37)31(24-11-15-38(41,42)16-12-24)33(34(40)25-7-9-27(10-8-25)39(43,44)45)35(48-28)26-13-17-49(18-14-26)36-46-21-23(22-47-36)5-3-4-6-30(51)52/h7-10,21-22,24,26,29,34,50H,3-6,11-20H2,1-2H3,(H,51,52)/t29-,34-/m0/s1
InChIKeyWLWTUSIXNDINEV-DODOAAEWSA-N
XLogP9.43
TPSA99.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500732.81
LogP ≤ 59.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 5-[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]pentanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[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]pentanoic acid?
The IUPAC name of 5-[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]pentanoic acid (CID 56599045) is 5-[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]pentanoic acid.
What is the SMILES notation for 5-[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]pentanoic acid?
The canonical SMILES for 5-[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]pentanoic acid is CC1(C)Cc2nc(C3CCN(c4ncc(CCCCC(=O)O)cn4)CC3)c([C@@H](F)c3ccc(C(F)(F)F)cc3)c(C3CCC(F)(F)CC3)c2[C@@H](O)C1.
What is the InChIKey of 5-[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]pentanoic acid?
The InChIKey is WLWTUSIXNDINEV-DODOAAEWSA-N. The full InChI is InChI=1S/C39H46F6N4O3/c1-37(2)19-28-32(29(50)20-37)31(24-11-15-38(41,42)16-12-24)33(34(40)25-7-9-27(10-8-25)39(43,44)45)35(48-28)26-13-17-49(18-14-26)36-46-21-23(22-47-36)5-3-4-6-30(51)52/h7-10,21-22,24,26,29,34,50H,3-6,11-20H2,1-2H3,(H,51,52)/t29-,34-/m0/s1.
What are the key properties of 5-[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]pentanoic acid?
5-[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]pentanoic acid has a molecular weight of 732.81 g/mol, XLogP of 9.43, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[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]pentanoic acid is sourced from PubChem (CID 56599045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).