(5S)-4-cyclohexyl-2-cyclopentyl-3-[(S)-fluoro-[4-(trifluoromethyl)phenyl]methyl]-7,7-dimethyl-6,8-dihydro-5H-quinolin-5-ol

C30H37F4NO — CID 11691871

IUPAC(5S)-4-cyclohexyl-2-cyclopentyl-3-[(S)-fluoro-[4-(trifluoromethyl)phenyl]methyl]-7,7-dimethyl-6,8-dihydro-5H-quinolin-5-ol
SMILESCC1(C)Cc2nc(C3CCCC3)c([C@@H](F)c3ccc(C(F)(F)F)cc3)c(C3CCCCC3)c2[C@@H](O)C1
InChIInChI=1S/C30H37F4NO/c1-29(2)16-22-25(23(36)17-29)24(18-8-4-3-5-9-18)26(28(35-22)20-10-6-7-11-20)27(31)19-12-14-21(15-13-19)30(32,33)34/h12-15,18,20,23,27,36H,3-11,16-17H2,1-2H3/t23-,27-/m0/s1
InChIKeyBHKIPHICFOJGLD-HOFKKMOUSA-N
MW503.62 g/mol
LogP8.87
Rot. Bonds4

About (5S)-4-cyclohexyl-2-cyclopentyl-3-[(S)-fluoro-[4-(trifluoromethyl)phenyl]methyl]-7,7-dimethyl-6,8-dihydro-5H-quinolin-5-ol

(5S)-4-cyclohexyl-2-cyclopentyl-3-[(S)-fluoro-[4-(trifluoromethyl)phenyl]methyl]-7,7-dimethyl-6,8-dihydro-5H-quinolin-5-ol (PubChem CID 11691871) has the molecular formula C30H37F4NO and a molecular weight of 503.62 g/mol. Its IUPAC name is (5S)-4-cyclohexyl-2-cyclopentyl-3-[(S)-fluoro-[4-(trifluoromethyl)phenyl]methyl]-7,7-dimethyl-6,8-dihydro-5H-quinolin-5-ol.

Molecular Properties

Compound Name(5S)-4-cyclohexyl-2-cyclopentyl-3-[(S)-fluoro-[4-(trifluoromethyl)phenyl]methyl]-7,7-dimethyl-6,8-dihydro-5H-quinolin-5-ol
PubChem CID11691871
Molecular FormulaC30H37F4NO
Molecular Weight503.62 g/mol
Exact Mass503.28
IUPAC Name(5S)-4-cyclohexyl-2-cyclopentyl-3-[(S)-fluoro-[4-(trifluoromethyl)phenyl]methyl]-7,7-dimethyl-6,8-dihydro-5H-quinolin-5-ol
SMILESCC1(C)Cc2nc(C3CCCC3)c([C@@H](F)c3ccc(C(F)(F)F)cc3)c(C3CCCCC3)c2[C@@H](O)C1
InChIInChI=1S/C30H37F4NO/c1-29(2)16-22-25(23(36)17-29)24(18-8-4-3-5-9-18)26(28(35-22)20-10-6-7-11-20)27(31)19-12-14-21(15-13-19)30(32,33)34/h12-15,18,20,23,27,36H,3-11,16-17H2,1-2H3/t23-,27-/m0/s1
InChIKeyBHKIPHICFOJGLD-HOFKKMOUSA-N
XLogP8.87
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.62
LogP ≤ 58.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (5S)-4-cyclohexyl-2-cyclopentyl-3-[(S)-fluoro-[4-(trifluoromethyl)phenyl]methyl]-7,7-dimethyl-6,8-dihydro-5H-quinolin-5-ol?
The IUPAC name of (5S)-4-cyclohexyl-2-cyclopentyl-3-[(S)-fluoro-[4-(trifluoromethyl)phenyl]methyl]-7,7-dimethyl-6,8-dihydro-5H-quinolin-5-ol (CID 11691871) is (5S)-4-cyclohexyl-2-cyclopentyl-3-[(S)-fluoro-[4-(trifluoromethyl)phenyl]methyl]-7,7-dimethyl-6,8-dihydro-5H-quinolin-5-ol.
What is the SMILES notation for (5S)-4-cyclohexyl-2-cyclopentyl-3-[(S)-fluoro-[4-(trifluoromethyl)phenyl]methyl]-7,7-dimethyl-6,8-dihydro-5H-quinolin-5-ol?
The canonical SMILES for (5S)-4-cyclohexyl-2-cyclopentyl-3-[(S)-fluoro-[4-(trifluoromethyl)phenyl]methyl]-7,7-dimethyl-6,8-dihydro-5H-quinolin-5-ol is CC1(C)Cc2nc(C3CCCC3)c([C@@H](F)c3ccc(C(F)(F)F)cc3)c(C3CCCCC3)c2[C@@H](O)C1.
What is the InChIKey of (5S)-4-cyclohexyl-2-cyclopentyl-3-[(S)-fluoro-[4-(trifluoromethyl)phenyl]methyl]-7,7-dimethyl-6,8-dihydro-5H-quinolin-5-ol?
The InChIKey is BHKIPHICFOJGLD-HOFKKMOUSA-N. The full InChI is InChI=1S/C30H37F4NO/c1-29(2)16-22-25(23(36)17-29)24(18-8-4-3-5-9-18)26(28(35-22)20-10-6-7-11-20)27(31)19-12-14-21(15-13-19)30(32,33)34/h12-15,18,20,23,27,36H,3-11,16-17H2,1-2H3/t23-,27-/m0/s1.
What are the key properties of (5S)-4-cyclohexyl-2-cyclopentyl-3-[(S)-fluoro-[4-(trifluoromethyl)phenyl]methyl]-7,7-dimethyl-6,8-dihydro-5H-quinolin-5-ol?
(5S)-4-cyclohexyl-2-cyclopentyl-3-[(S)-fluoro-[4-(trifluoromethyl)phenyl]methyl]-7,7-dimethyl-6,8-dihydro-5H-quinolin-5-ol has a molecular weight of 503.62 g/mol, XLogP of 8.87, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-4-cyclohexyl-2-cyclopentyl-3-[(S)-fluoro-[4-(trifluoromethyl)phenyl]methyl]-7,7-dimethyl-6,8-dihydro-5H-quinolin-5-ol is sourced from PubChem (CID 11691871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).