(4S)-7-cyclopentyl-5-(4-fluorophenyl)-2,2-dimethyl-6-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydrochromen-4-ol;fluoromethane

C31H33F5O2 — CID 143542251

IUPAC(4S)-7-cyclopentyl-5-(4-fluorophenyl)-2,2-dimethyl-6-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydrochromen-4-ol;fluoromethane
SMILESCC1(C)C[C@H](O)c2c(cc(C3CCCC3)c(Cc3ccc(C(F)(F)F)cc3)c2-c2ccc(F)cc2)O1.CF
InChIInChI=1S/C30H30F4O2.CH3F/c1-29(2)17-25(35)28-26(36-29)16-23(19-5-3-4-6-19)24(27(28)20-9-13-22(31)14-10-20)15-18-7-11-21(12-8-18)30(32,33)34;1-2/h7-14,16,19,25,35H,3-6,15,17H2,1-2H3;1H3/t25-;/m0./s1
InChIKeyDHCQKEONDMQQNJ-UQIIZPHYSA-N
MW532.59 g/mol
LogP8.94
Rot. Bonds4

About (4S)-7-cyclopentyl-5-(4-fluorophenyl)-2,2-dimethyl-6-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydrochromen-4-ol;fluoromethane

(4S)-7-cyclopentyl-5-(4-fluorophenyl)-2,2-dimethyl-6-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydrochromen-4-ol;fluoromethane (PubChem CID 143542251) has the molecular formula C31H33F5O2 and a molecular weight of 532.59 g/mol. Its IUPAC name is (4S)-7-cyclopentyl-5-(4-fluorophenyl)-2,2-dimethyl-6-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydrochromen-4-ol;fluoromethane.

Molecular Properties

Compound Name(4S)-7-cyclopentyl-5-(4-fluorophenyl)-2,2-dimethyl-6-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydrochromen-4-ol;fluoromethane
PubChem CID143542251
Molecular FormulaC31H33F5O2
Molecular Weight532.59 g/mol
Exact Mass532.24
IUPAC Name(4S)-7-cyclopentyl-5-(4-fluorophenyl)-2,2-dimethyl-6-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydrochromen-4-ol;fluoromethane
SMILESCC1(C)C[C@H](O)c2c(cc(C3CCCC3)c(Cc3ccc(C(F)(F)F)cc3)c2-c2ccc(F)cc2)O1.CF
InChIInChI=1S/C30H30F4O2.CH3F/c1-29(2)17-25(35)28-26(36-29)16-23(19-5-3-4-6-19)24(27(28)20-9-13-22(31)14-10-20)15-18-7-11-21(12-8-18)30(32,33)34;1-2/h7-14,16,19,25,35H,3-6,15,17H2,1-2H3;1H3/t25-;/m0./s1
InChIKeyDHCQKEONDMQQNJ-UQIIZPHYSA-N
XLogP8.94
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.59
LogP ≤ 58.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(4S)-7-cyclopentyl-5-(4-fluorophenyl)-6-[[4-(trifluoromethyl)phenyl]methyl]spiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-ol
CID 143542263
2-cyclopentyl-4-(4-fluorophenyl)-7,7-dimethyl-3-[[4-(trifluoromethyl)phenyl]methyl]-6,8-dihydro-5H-quinolin-5-ol
CID 15391919
(4S)-5-(4-fluorophenyl)-6-[(S)-fluoro-[4-(trifluoromethyl)phenyl]methyl]-2,2-dimethyl-7-propan-2-yl-3,4-dihydrochromen-4-ol
CID 58003006
tert-butyl-[[(4S)-7-cyclopentyl-5-(4-fluorophenyl)-6-[fluoro-[4-(trifluoromethyl)phenyl]methyl]-2,2-dimethyl-3,4-dihydrochromen-4-yl]oxy]-dimethylsilane;[(4S)-4-[tert-butyl(dimethyl)silyl]oxy-7-cyclopentyl-5-(4-fluorophenyl)-2,2-dimethyl-3,4-dihydrochromen-6-yl]-[4-(trifluoromethyl)phenyl]methanol;[(4S)-4-[tert-butyl(dimethyl)silyl]oxy-7-cyclopentyl-5-(4-fluorophenyl)-2,2-dimethyl-3,4-dihydrochromen-6-yl]-[4-(trifluoromethyl)phenyl]methanone;(4S)-7-cyclopentyl-5-(4-fluorophenyl)-6-[(S)-fluoro-[4-(trifluoromethyl)phenyl]methyl]-2,2-dimethyl-3,4-dihydrochromen-4-ol;[(4S)-7-cyclopentyl-5-(4-fluorophenyl)-4-hydroxy-2,2-dimethyl-3,4-dihydrochromen-6-yl]-[4-(trifluoromethyl)phenyl]methanone;(4S)-7-cyclopentyl-5-(4-fluorophenyl)-6-[(R)-hydroxy-[4-(trifluoromethyl)phenyl]methyl]-2,2-dimethyl-3,4-dihydrochromen-4-ol;(4S)-7-cyclopentyl-5-(4-fluorophenyl)-6-[(S)-hydroxy-[4-(trifluoromethyl)phenyl]methyl]-2,2-dimethyl-3,4-dihydrochromen-4-ol
CID 157073324
(5S)-2-cyclopentyl-4-(4-fluorophenyl)-3-[(R)-hydroxy-[4-(trifluoromethyl)phenyl]methyl]-7,7-dimethyl-6,8-dihydro-5H-quinolin-5-ol
CID 163490270
(4R)-6-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-ol
CID 10888842
2-cyclopentyl-4-(4-fluorophenyl)-7-(phenylmethoxymethyl)-3-[[4-(trifluoromethyl)phenyl]methyl]-5,6,7,8-tetrahydroquinolin-5-ol
CID 59950733
[(4S)-5-(4-fluorophenyl)-4-hydroxy-7-propan-2-ylspiro[3,4-dihydrochromene-2,1'-cyclobutane]-6-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 58003001
methyl (8S)-3-cyclopentyl-1-(4-fluorophenyl)-8-hydroxy-6,6-dimethyl-7,8-dihydro-5H-naphthalene-2-carboxylate
CID 59075920
2-cyclopentyl-4-(4-fluorophenyl)-3-[3-methyl-1-[4-(trifluoromethyl)phenyl]butyl]spiro[6,8-dihydro-5H-quinoline-7,1'-cyclopentane]-5-ol
CID 54117342
2-cyclopentyl-4-(4-fluorophenyl)-3-[fluoro-[4-(trifluoromethyl)phenyl]methyl]spiro[6,8-dihydro-5H-quinoline-7,1'-cyclopropane]-5-ol
CID 54156301
2-cyclopentyl-4-(4-fluorophenyl)-3-[hydroxy-[4-(trifluoromethyl)phenyl]methyl]spiro[6,8-dihydro-5H-quinoline-7,1'-cyclopropane]-5-ol
CID 54323457

Frequently Asked Questions

What is the IUPAC name of (4S)-7-cyclopentyl-5-(4-fluorophenyl)-2,2-dimethyl-6-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydrochromen-4-ol;fluoromethane?
The IUPAC name of (4S)-7-cyclopentyl-5-(4-fluorophenyl)-2,2-dimethyl-6-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydrochromen-4-ol;fluoromethane (CID 143542251) is (4S)-7-cyclopentyl-5-(4-fluorophenyl)-2,2-dimethyl-6-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydrochromen-4-ol;fluoromethane.
What is the SMILES notation for (4S)-7-cyclopentyl-5-(4-fluorophenyl)-2,2-dimethyl-6-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydrochromen-4-ol;fluoromethane?
The canonical SMILES for (4S)-7-cyclopentyl-5-(4-fluorophenyl)-2,2-dimethyl-6-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydrochromen-4-ol;fluoromethane is CC1(C)C[C@H](O)c2c(cc(C3CCCC3)c(Cc3ccc(C(F)(F)F)cc3)c2-c2ccc(F)cc2)O1.CF.
What is the InChIKey of (4S)-7-cyclopentyl-5-(4-fluorophenyl)-2,2-dimethyl-6-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydrochromen-4-ol;fluoromethane?
The InChIKey is DHCQKEONDMQQNJ-UQIIZPHYSA-N. The full InChI is InChI=1S/C30H30F4O2.CH3F/c1-29(2)17-25(35)28-26(36-29)16-23(19-5-3-4-6-19)24(27(28)20-9-13-22(31)14-10-20)15-18-7-11-21(12-8-18)30(32,33)34;1-2/h7-14,16,19,25,35H,3-6,15,17H2,1-2H3;1H3/t25-;/m0./s1.
What are the key properties of (4S)-7-cyclopentyl-5-(4-fluorophenyl)-2,2-dimethyl-6-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydrochromen-4-ol;fluoromethane?
(4S)-7-cyclopentyl-5-(4-fluorophenyl)-2,2-dimethyl-6-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydrochromen-4-ol;fluoromethane has a molecular weight of 532.59 g/mol, XLogP of 8.94, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-7-cyclopentyl-5-(4-fluorophenyl)-2,2-dimethyl-6-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydrochromen-4-ol;fluoromethane is sourced from PubChem (CID 143542251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).