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]oxypentanoic acid

C39H46F6N4O4 — CID 56598912

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]oxypentanoic acid
SMILESCC1(C)Cc2nc(C3CCN(c4ncc(OCCCCC(=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/C39H46F6N4O4/c1-37(2)19-28-32(29(50)20-37)31(23-10-14-38(41,42)15-11-23)33(34(40)24-6-8-26(9-7-24)39(43,44)45)35(48-28)25-12-16-49(17-13-25)36-46-21-27(22-47-36)53-18-4-3-5-30(51)52/h6-9,21-23,25,29,34,50H,3-5,10-20H2,1-2H3,(H,51,52)/t29-,34-/m0/s1
InChIKeyVMEJAMYBFBMTSY-DODOAAEWSA-N
MW748.81 g/mol
LogP9.27
Rot. Bonds11

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]oxypentanoic 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]oxypentanoic acid (PubChem CID 56598912) has the molecular formula C39H46F6N4O4 and a molecular weight of 748.81 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]oxypentanoic 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]oxypentanoic acid
PubChem CID56598912
Molecular FormulaC39H46F6N4O4
Molecular Weight748.81 g/mol
Exact Mass748.34
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]oxypentanoic acid
SMILESCC1(C)Cc2nc(C3CCN(c4ncc(OCCCCC(=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/C39H46F6N4O4/c1-37(2)19-28-32(29(50)20-37)31(23-10-14-38(41,42)15-11-23)33(34(40)24-6-8-26(9-7-24)39(43,44)45)35(48-28)25-12-16-49(17-13-25)36-46-21-27(22-47-36)53-18-4-3-5-30(51)52/h6-9,21-23,25,29,34,50H,3-5,10-20H2,1-2H3,(H,51,52)/t29-,34-/m0/s1
InChIKeyVMEJAMYBFBMTSY-DODOAAEWSA-N
XLogP9.27
TPSA108.67 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500748.81
LogP ≤ 59.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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]oxypentanoic 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]oxypentanoic 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]oxypentanoic acid (CID 56598912) 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]oxypentanoic 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]oxypentanoic 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]oxypentanoic acid is CC1(C)Cc2nc(C3CCN(c4ncc(OCCCCC(=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]oxypentanoic acid?
The InChIKey is VMEJAMYBFBMTSY-DODOAAEWSA-N. The full InChI is InChI=1S/C39H46F6N4O4/c1-37(2)19-28-32(29(50)20-37)31(23-10-14-38(41,42)15-11-23)33(34(40)24-6-8-26(9-7-24)39(43,44)45)35(48-28)25-12-16-49(17-13-25)36-46-21-27(22-47-36)53-18-4-3-5-30(51)52/h6-9,21-23,25,29,34,50H,3-5,10-20H2,1-2H3,(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]oxypentanoic 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]oxypentanoic acid has a molecular weight of 748.81 g/mol, XLogP of 9.27, 11 rotatable bonds, 2 hydrogen bond donors, and 7 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]oxypentanoic acid is sourced from PubChem (CID 56598912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).