(1S)-6-cyclopentyl-8-(4-fluorophenyl)-7-[(S)-fluoro-[4-(trifluoromethyl)phenyl]methyl]-3,3-dimethyl-2,4-dihydro-1H-naphthalen-1-ol

C31H31F5O — CID 15859794

IUPAC(1S)-6-cyclopentyl-8-(4-fluorophenyl)-7-[(S)-fluoro-[4-(trifluoromethyl)phenyl]methyl]-3,3-dimethyl-2,4-dihydro-1H-naphthalen-1-ol
SMILESCC1(C)Cc2cc(C3CCCC3)c([C@@H](F)c3ccc(C(F)(F)F)cc3)c(-c3ccc(F)cc3)c2[C@@H](O)C1
InChIInChI=1S/C31H31F5O/c1-30(2)16-21-15-24(18-5-3-4-6-18)28(29(33)20-7-11-22(12-8-20)31(34,35)36)27(26(21)25(37)17-30)19-9-13-23(32)14-10-19/h7-15,18,25,29,37H,3-6,16-17H2,1-2H3/t25-,29-/m0/s1
InChIKeyFZMXUPWVPIQCLP-SVEHJYQDSA-N
MW514.58 g/mol
LogP9.23
Rot. Bonds4

About (1S)-6-cyclopentyl-8-(4-fluorophenyl)-7-[(S)-fluoro-[4-(trifluoromethyl)phenyl]methyl]-3,3-dimethyl-2,4-dihydro-1H-naphthalen-1-ol

(1S)-6-cyclopentyl-8-(4-fluorophenyl)-7-[(S)-fluoro-[4-(trifluoromethyl)phenyl]methyl]-3,3-dimethyl-2,4-dihydro-1H-naphthalen-1-ol (PubChem CID 15859794) has the molecular formula C31H31F5O and a molecular weight of 514.58 g/mol. Its IUPAC name is (1S)-6-cyclopentyl-8-(4-fluorophenyl)-7-[(S)-fluoro-[4-(trifluoromethyl)phenyl]methyl]-3,3-dimethyl-2,4-dihydro-1H-naphthalen-1-ol.

Molecular Properties

Compound Name(1S)-6-cyclopentyl-8-(4-fluorophenyl)-7-[(S)-fluoro-[4-(trifluoromethyl)phenyl]methyl]-3,3-dimethyl-2,4-dihydro-1H-naphthalen-1-ol
PubChem CID15859794
Molecular FormulaC31H31F5O
Molecular Weight514.58 g/mol
Exact Mass514.23
IUPAC Name(1S)-6-cyclopentyl-8-(4-fluorophenyl)-7-[(S)-fluoro-[4-(trifluoromethyl)phenyl]methyl]-3,3-dimethyl-2,4-dihydro-1H-naphthalen-1-ol
SMILESCC1(C)Cc2cc(C3CCCC3)c([C@@H](F)c3ccc(C(F)(F)F)cc3)c(-c3ccc(F)cc3)c2[C@@H](O)C1
InChIInChI=1S/C31H31F5O/c1-30(2)16-21-15-24(18-5-3-4-6-18)28(29(33)20-7-11-22(12-8-20)31(34,35)36)27(26(21)25(37)17-30)19-9-13-23(32)14-10-19/h7-15,18,25,29,37H,3-6,16-17H2,1-2H3/t25-,29-/m0/s1
InChIKeyFZMXUPWVPIQCLP-SVEHJYQDSA-N
XLogP9.23
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.58
LogP ≤ 59.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (1S)-6-cyclopentyl-8-(4-fluorophenyl)-7-[(S)-fluoro-[4-(trifluoromethyl)phenyl]methyl]-3,3-dimethyl-2,4-dihydro-1H-naphthalen-1-ol?
The IUPAC name of (1S)-6-cyclopentyl-8-(4-fluorophenyl)-7-[(S)-fluoro-[4-(trifluoromethyl)phenyl]methyl]-3,3-dimethyl-2,4-dihydro-1H-naphthalen-1-ol (CID 15859794) is (1S)-6-cyclopentyl-8-(4-fluorophenyl)-7-[(S)-fluoro-[4-(trifluoromethyl)phenyl]methyl]-3,3-dimethyl-2,4-dihydro-1H-naphthalen-1-ol.
What is the SMILES notation for (1S)-6-cyclopentyl-8-(4-fluorophenyl)-7-[(S)-fluoro-[4-(trifluoromethyl)phenyl]methyl]-3,3-dimethyl-2,4-dihydro-1H-naphthalen-1-ol?
The canonical SMILES for (1S)-6-cyclopentyl-8-(4-fluorophenyl)-7-[(S)-fluoro-[4-(trifluoromethyl)phenyl]methyl]-3,3-dimethyl-2,4-dihydro-1H-naphthalen-1-ol is CC1(C)Cc2cc(C3CCCC3)c([C@@H](F)c3ccc(C(F)(F)F)cc3)c(-c3ccc(F)cc3)c2[C@@H](O)C1.
What is the InChIKey of (1S)-6-cyclopentyl-8-(4-fluorophenyl)-7-[(S)-fluoro-[4-(trifluoromethyl)phenyl]methyl]-3,3-dimethyl-2,4-dihydro-1H-naphthalen-1-ol?
The InChIKey is FZMXUPWVPIQCLP-SVEHJYQDSA-N. The full InChI is InChI=1S/C31H31F5O/c1-30(2)16-21-15-24(18-5-3-4-6-18)28(29(33)20-7-11-22(12-8-20)31(34,35)36)27(26(21)25(37)17-30)19-9-13-23(32)14-10-19/h7-15,18,25,29,37H,3-6,16-17H2,1-2H3/t25-,29-/m0/s1.
What are the key properties of (1S)-6-cyclopentyl-8-(4-fluorophenyl)-7-[(S)-fluoro-[4-(trifluoromethyl)phenyl]methyl]-3,3-dimethyl-2,4-dihydro-1H-naphthalen-1-ol?
(1S)-6-cyclopentyl-8-(4-fluorophenyl)-7-[(S)-fluoro-[4-(trifluoromethyl)phenyl]methyl]-3,3-dimethyl-2,4-dihydro-1H-naphthalen-1-ol has a molecular weight of 514.58 g/mol, XLogP of 9.23, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-6-cyclopentyl-8-(4-fluorophenyl)-7-[(S)-fluoro-[4-(trifluoromethyl)phenyl]methyl]-3,3-dimethyl-2,4-dihydro-1H-naphthalen-1-ol is sourced from PubChem (CID 15859794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).