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

C28H35F4NO — CID 11554734

IUPAC(5S)-4-cyclohexyl-3-[(S)-fluoro-[4-(trifluoromethyl)phenyl]methyl]-7,7-dimethyl-2-propan-2-yl-6,8-dihydro-5H-quinolin-5-ol
SMILESCC(C)c1nc2c(c(C3CCCCC3)c1[C@@H](F)c1ccc(C(F)(F)F)cc1)[C@@H](O)CC(C)(C)C2
InChIInChI=1S/C28H35F4NO/c1-16(2)26-24(25(29)18-10-12-19(13-11-18)28(30,31)32)22(17-8-6-5-7-9-17)23-20(33-26)14-27(3,4)15-21(23)34/h10-13,16-17,21,25,34H,5-9,14-15H2,1-4H3/t21-,25-/m0/s1
InChIKeyLKISIMKAWPWFFM-OFVILXPXSA-N
MW477.59 g/mol
LogP8.34
Rot. Bonds4

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

(5S)-4-cyclohexyl-3-[(S)-fluoro-[4-(trifluoromethyl)phenyl]methyl]-7,7-dimethyl-2-propan-2-yl-6,8-dihydro-5H-quinolin-5-ol (PubChem CID 11554734) has the molecular formula C28H35F4NO and a molecular weight of 477.59 g/mol. Its IUPAC name is (5S)-4-cyclohexyl-3-[(S)-fluoro-[4-(trifluoromethyl)phenyl]methyl]-7,7-dimethyl-2-propan-2-yl-6,8-dihydro-5H-quinolin-5-ol.

Molecular Properties

Compound Name(5S)-4-cyclohexyl-3-[(S)-fluoro-[4-(trifluoromethyl)phenyl]methyl]-7,7-dimethyl-2-propan-2-yl-6,8-dihydro-5H-quinolin-5-ol
PubChem CID11554734
Molecular FormulaC28H35F4NO
Molecular Weight477.59 g/mol
Exact Mass477.27
IUPAC Name(5S)-4-cyclohexyl-3-[(S)-fluoro-[4-(trifluoromethyl)phenyl]methyl]-7,7-dimethyl-2-propan-2-yl-6,8-dihydro-5H-quinolin-5-ol
SMILESCC(C)c1nc2c(c(C3CCCCC3)c1[C@@H](F)c1ccc(C(F)(F)F)cc1)[C@@H](O)CC(C)(C)C2
InChIInChI=1S/C28H35F4NO/c1-16(2)26-24(25(29)18-10-12-19(13-11-18)28(30,31)32)22(17-8-6-5-7-9-17)23-20(33-26)14-27(3,4)15-21(23)34/h10-13,16-17,21,25,34H,5-9,14-15H2,1-4H3/t21-,25-/m0/s1
InChIKeyLKISIMKAWPWFFM-OFVILXPXSA-N
XLogP8.34
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.59
LogP ≤ 58.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (5S)-4-cyclohexyl-3-[(S)-fluoro-[4-(trifluoromethyl)phenyl]methyl]-7,7-dimethyl-2-propan-2-yl-6,8-dihydro-5H-quinolin-5-ol?
The IUPAC name of (5S)-4-cyclohexyl-3-[(S)-fluoro-[4-(trifluoromethyl)phenyl]methyl]-7,7-dimethyl-2-propan-2-yl-6,8-dihydro-5H-quinolin-5-ol (CID 11554734) is (5S)-4-cyclohexyl-3-[(S)-fluoro-[4-(trifluoromethyl)phenyl]methyl]-7,7-dimethyl-2-propan-2-yl-6,8-dihydro-5H-quinolin-5-ol.
What is the SMILES notation for (5S)-4-cyclohexyl-3-[(S)-fluoro-[4-(trifluoromethyl)phenyl]methyl]-7,7-dimethyl-2-propan-2-yl-6,8-dihydro-5H-quinolin-5-ol?
The canonical SMILES for (5S)-4-cyclohexyl-3-[(S)-fluoro-[4-(trifluoromethyl)phenyl]methyl]-7,7-dimethyl-2-propan-2-yl-6,8-dihydro-5H-quinolin-5-ol is CC(C)c1nc2c(c(C3CCCCC3)c1[C@@H](F)c1ccc(C(F)(F)F)cc1)[C@@H](O)CC(C)(C)C2.
What is the InChIKey of (5S)-4-cyclohexyl-3-[(S)-fluoro-[4-(trifluoromethyl)phenyl]methyl]-7,7-dimethyl-2-propan-2-yl-6,8-dihydro-5H-quinolin-5-ol?
The InChIKey is LKISIMKAWPWFFM-OFVILXPXSA-N. The full InChI is InChI=1S/C28H35F4NO/c1-16(2)26-24(25(29)18-10-12-19(13-11-18)28(30,31)32)22(17-8-6-5-7-9-17)23-20(33-26)14-27(3,4)15-21(23)34/h10-13,16-17,21,25,34H,5-9,14-15H2,1-4H3/t21-,25-/m0/s1.
What are the key properties of (5S)-4-cyclohexyl-3-[(S)-fluoro-[4-(trifluoromethyl)phenyl]methyl]-7,7-dimethyl-2-propan-2-yl-6,8-dihydro-5H-quinolin-5-ol?
(5S)-4-cyclohexyl-3-[(S)-fluoro-[4-(trifluoromethyl)phenyl]methyl]-7,7-dimethyl-2-propan-2-yl-6,8-dihydro-5H-quinolin-5-ol has a molecular weight of 477.59 g/mol, XLogP of 8.34, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-4-cyclohexyl-3-[(S)-fluoro-[4-(trifluoromethyl)phenyl]methyl]-7,7-dimethyl-2-propan-2-yl-6,8-dihydro-5H-quinolin-5-ol is sourced from PubChem (CID 11554734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).