(5S)-4-(4,4-difluorocyclohexyl)-3-[(S)-fluoro-[4-(trifluoromethyl)phenyl]methyl]-7,7-dimethyl-2-[1-[5-(3-methylsulfonylpropoxy)pyrimidin-2-yl]piperidin-4-yl]-6,8-dihydro-5H-quinolin-5-ol

C38H46F6N4O4S — CID 71604910

IUPAC(5S)-4-(4,4-difluorocyclohexyl)-3-[(S)-fluoro-[4-(trifluoromethyl)phenyl]methyl]-7,7-dimethyl-2-[1-[5-(3-methylsulfonylpropoxy)pyrimidin-2-yl]piperidin-4-yl]-6,8-dihydro-5H-quinolin-5-ol
SMILESCC1(C)Cc2nc(C3CCN(c4ncc(OCCCS(C)(=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/C38H46F6N4O4S/c1-36(2)19-28-31(29(49)20-36)30(23-9-13-37(40,41)14-10-23)32(33(39)24-5-7-26(8-6-24)38(42,43)44)34(47-28)25-11-15-48(16-12-25)35-45-21-27(22-46-35)52-17-4-18-53(3,50)51/h5-8,21-23,25,29,33,49H,4,9-20H2,1-3H3/t29-,33-/m0/s1
InChIKeyPBBIETQWWVEHHA-ZQAZVOLISA-N
MW768.86 g/mol
LogP8.45
Rot. Bonds10

About (5S)-4-(4,4-difluorocyclohexyl)-3-[(S)-fluoro-[4-(trifluoromethyl)phenyl]methyl]-7,7-dimethyl-2-[1-[5-(3-methylsulfonylpropoxy)pyrimidin-2-yl]piperidin-4-yl]-6,8-dihydro-5H-quinolin-5-ol

(5S)-4-(4,4-difluorocyclohexyl)-3-[(S)-fluoro-[4-(trifluoromethyl)phenyl]methyl]-7,7-dimethyl-2-[1-[5-(3-methylsulfonylpropoxy)pyrimidin-2-yl]piperidin-4-yl]-6,8-dihydro-5H-quinolin-5-ol (PubChem CID 71604910) has the molecular formula C38H46F6N4O4S and a molecular weight of 768.86 g/mol. Its IUPAC name is (5S)-4-(4,4-difluorocyclohexyl)-3-[(S)-fluoro-[4-(trifluoromethyl)phenyl]methyl]-7,7-dimethyl-2-[1-[5-(3-methylsulfonylpropoxy)pyrimidin-2-yl]piperidin-4-yl]-6,8-dihydro-5H-quinolin-5-ol.

Molecular Properties

Compound Name(5S)-4-(4,4-difluorocyclohexyl)-3-[(S)-fluoro-[4-(trifluoromethyl)phenyl]methyl]-7,7-dimethyl-2-[1-[5-(3-methylsulfonylpropoxy)pyrimidin-2-yl]piperidin-4-yl]-6,8-dihydro-5H-quinolin-5-ol
PubChem CID71604910
Molecular FormulaC38H46F6N4O4S
Molecular Weight768.86 g/mol
Exact Mass768.31
IUPAC Name(5S)-4-(4,4-difluorocyclohexyl)-3-[(S)-fluoro-[4-(trifluoromethyl)phenyl]methyl]-7,7-dimethyl-2-[1-[5-(3-methylsulfonylpropoxy)pyrimidin-2-yl]piperidin-4-yl]-6,8-dihydro-5H-quinolin-5-ol
SMILESCC1(C)Cc2nc(C3CCN(c4ncc(OCCCS(C)(=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/C38H46F6N4O4S/c1-36(2)19-28-31(29(49)20-36)30(23-9-13-37(40,41)14-10-23)32(33(39)24-5-7-26(8-6-24)38(42,43)44)34(47-28)25-11-15-48(16-12-25)35-45-21-27(22-46-35)52-17-4-18-53(3,50)51/h5-8,21-23,25,29,33,49H,4,9-20H2,1-3H3/t29-,33-/m0/s1
InChIKeyPBBIETQWWVEHHA-ZQAZVOLISA-N
XLogP8.45
TPSA105.51 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500768.86
LogP ≤ 58.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (5S)-4-(4,4-difluorocyclohexyl)-3-[(S)-fluoro-[4-(trifluoromethyl)phenyl]methyl]-7,7-dimethyl-2-[1-[5-(3-methylsulfonylpropoxy)pyrimidin-2-yl]piperidin-4-yl]-6,8-dihydro-5H-quinolin-5-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5S)-4-(4,4-difluorocyclohexyl)-3-[(S)-fluoro-[4-(trifluoromethyl)phenyl]methyl]-7,7-dimethyl-2-[1-[5-(3-methylsulfonylpropoxy)pyrimidin-2-yl]piperidin-4-yl]-6,8-dihydro-5H-quinolin-5-ol?
The IUPAC name of (5S)-4-(4,4-difluorocyclohexyl)-3-[(S)-fluoro-[4-(trifluoromethyl)phenyl]methyl]-7,7-dimethyl-2-[1-[5-(3-methylsulfonylpropoxy)pyrimidin-2-yl]piperidin-4-yl]-6,8-dihydro-5H-quinolin-5-ol (CID 71604910) is (5S)-4-(4,4-difluorocyclohexyl)-3-[(S)-fluoro-[4-(trifluoromethyl)phenyl]methyl]-7,7-dimethyl-2-[1-[5-(3-methylsulfonylpropoxy)pyrimidin-2-yl]piperidin-4-yl]-6,8-dihydro-5H-quinolin-5-ol.
What is the SMILES notation for (5S)-4-(4,4-difluorocyclohexyl)-3-[(S)-fluoro-[4-(trifluoromethyl)phenyl]methyl]-7,7-dimethyl-2-[1-[5-(3-methylsulfonylpropoxy)pyrimidin-2-yl]piperidin-4-yl]-6,8-dihydro-5H-quinolin-5-ol?
The canonical SMILES for (5S)-4-(4,4-difluorocyclohexyl)-3-[(S)-fluoro-[4-(trifluoromethyl)phenyl]methyl]-7,7-dimethyl-2-[1-[5-(3-methylsulfonylpropoxy)pyrimidin-2-yl]piperidin-4-yl]-6,8-dihydro-5H-quinolin-5-ol is CC1(C)Cc2nc(C3CCN(c4ncc(OCCCS(C)(=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 (5S)-4-(4,4-difluorocyclohexyl)-3-[(S)-fluoro-[4-(trifluoromethyl)phenyl]methyl]-7,7-dimethyl-2-[1-[5-(3-methylsulfonylpropoxy)pyrimidin-2-yl]piperidin-4-yl]-6,8-dihydro-5H-quinolin-5-ol?
The InChIKey is PBBIETQWWVEHHA-ZQAZVOLISA-N. The full InChI is InChI=1S/C38H46F6N4O4S/c1-36(2)19-28-31(29(49)20-36)30(23-9-13-37(40,41)14-10-23)32(33(39)24-5-7-26(8-6-24)38(42,43)44)34(47-28)25-11-15-48(16-12-25)35-45-21-27(22-46-35)52-17-4-18-53(3,50)51/h5-8,21-23,25,29,33,49H,4,9-20H2,1-3H3/t29-,33-/m0/s1.
What are the key properties of (5S)-4-(4,4-difluorocyclohexyl)-3-[(S)-fluoro-[4-(trifluoromethyl)phenyl]methyl]-7,7-dimethyl-2-[1-[5-(3-methylsulfonylpropoxy)pyrimidin-2-yl]piperidin-4-yl]-6,8-dihydro-5H-quinolin-5-ol?
(5S)-4-(4,4-difluorocyclohexyl)-3-[(S)-fluoro-[4-(trifluoromethyl)phenyl]methyl]-7,7-dimethyl-2-[1-[5-(3-methylsulfonylpropoxy)pyrimidin-2-yl]piperidin-4-yl]-6,8-dihydro-5H-quinolin-5-ol has a molecular weight of 768.86 g/mol, XLogP of 8.45, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-4-(4,4-difluorocyclohexyl)-3-[(S)-fluoro-[4-(trifluoromethyl)phenyl]methyl]-7,7-dimethyl-2-[1-[5-(3-methylsulfonylpropoxy)pyrimidin-2-yl]piperidin-4-yl]-6,8-dihydro-5H-quinolin-5-ol is sourced from PubChem (CID 71604910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).