(5S)-4-(4-fluorophenyl)-3-[(S)-fluoro-[4-(trifluoromethyl)phenyl]methyl]-2-propan-2-ylspiro[6,8-dihydro-5H-quinoline-7,1'-cyclobutane]-5-ol

C29H28F5NO — CID 46880878

IUPAC(5S)-4-(4-fluorophenyl)-3-[(S)-fluoro-[4-(trifluoromethyl)phenyl]methyl]-2-propan-2-ylspiro[6,8-dihydro-5H-quinoline-7,1'-cyclobutane]-5-ol
SMILESCC(C)c1nc2c(c(-c3ccc(F)cc3)c1[C@@H](F)c1ccc(C(F)(F)F)cc1)[C@@H](O)CC1(CCC1)C2
InChIInChI=1S/C29H28F5NO/c1-16(2)27-25(26(31)18-4-8-19(9-5-18)29(32,33)34)23(17-6-10-20(30)11-7-17)24-21(35-27)14-28(12-3-13-28)15-22(24)36/h4-11,16,22,26,36H,3,12-15H2,1-2H3/t22-,26-/m0/s1
InChIKeyHNPNOKPKJPAVPV-NVQXNPDNSA-N
MW501.54 g/mol
LogP8.24
Rot. Bonds4

About (5S)-4-(4-fluorophenyl)-3-[(S)-fluoro-[4-(trifluoromethyl)phenyl]methyl]-2-propan-2-ylspiro[6,8-dihydro-5H-quinoline-7,1'-cyclobutane]-5-ol

(5S)-4-(4-fluorophenyl)-3-[(S)-fluoro-[4-(trifluoromethyl)phenyl]methyl]-2-propan-2-ylspiro[6,8-dihydro-5H-quinoline-7,1'-cyclobutane]-5-ol (PubChem CID 46880878) has the molecular formula C29H28F5NO and a molecular weight of 501.54 g/mol. Its IUPAC name is (5S)-4-(4-fluorophenyl)-3-[(S)-fluoro-[4-(trifluoromethyl)phenyl]methyl]-2-propan-2-ylspiro[6,8-dihydro-5H-quinoline-7,1'-cyclobutane]-5-ol.

Molecular Properties

Compound Name(5S)-4-(4-fluorophenyl)-3-[(S)-fluoro-[4-(trifluoromethyl)phenyl]methyl]-2-propan-2-ylspiro[6,8-dihydro-5H-quinoline-7,1'-cyclobutane]-5-ol
PubChem CID46880878
Molecular FormulaC29H28F5NO
Molecular Weight501.54 g/mol
Exact Mass501.21
IUPAC Name(5S)-4-(4-fluorophenyl)-3-[(S)-fluoro-[4-(trifluoromethyl)phenyl]methyl]-2-propan-2-ylspiro[6,8-dihydro-5H-quinoline-7,1'-cyclobutane]-5-ol
SMILESCC(C)c1nc2c(c(-c3ccc(F)cc3)c1[C@@H](F)c1ccc(C(F)(F)F)cc1)[C@@H](O)CC1(CCC1)C2
InChIInChI=1S/C29H28F5NO/c1-16(2)27-25(26(31)18-4-8-19(9-5-18)29(32,33)34)23(17-6-10-20(30)11-7-17)24-21(35-27)14-28(12-3-13-28)15-22(24)36/h4-11,16,22,26,36H,3,12-15H2,1-2H3/t22-,26-/m0/s1
InChIKeyHNPNOKPKJPAVPV-NVQXNPDNSA-N
XLogP8.24
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.54
LogP ≤ 58.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (5S)-4-(4-fluorophenyl)-3-[(S)-fluoro-[4-(trifluoromethyl)phenyl]methyl]-2-propan-2-ylspiro[6,8-dihydro-5H-quinoline-7,1'-cyclobutane]-5-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5S)-4-(4-fluorophenyl)-3-[(S)-fluoro-[4-(trifluoromethyl)phenyl]methyl]-2-propan-2-ylspiro[6,8-dihydro-5H-quinoline-7,1'-cyclobutane]-5-ol?
The IUPAC name of (5S)-4-(4-fluorophenyl)-3-[(S)-fluoro-[4-(trifluoromethyl)phenyl]methyl]-2-propan-2-ylspiro[6,8-dihydro-5H-quinoline-7,1'-cyclobutane]-5-ol (CID 46880878) is (5S)-4-(4-fluorophenyl)-3-[(S)-fluoro-[4-(trifluoromethyl)phenyl]methyl]-2-propan-2-ylspiro[6,8-dihydro-5H-quinoline-7,1'-cyclobutane]-5-ol.
What is the SMILES notation for (5S)-4-(4-fluorophenyl)-3-[(S)-fluoro-[4-(trifluoromethyl)phenyl]methyl]-2-propan-2-ylspiro[6,8-dihydro-5H-quinoline-7,1'-cyclobutane]-5-ol?
The canonical SMILES for (5S)-4-(4-fluorophenyl)-3-[(S)-fluoro-[4-(trifluoromethyl)phenyl]methyl]-2-propan-2-ylspiro[6,8-dihydro-5H-quinoline-7,1'-cyclobutane]-5-ol is CC(C)c1nc2c(c(-c3ccc(F)cc3)c1[C@@H](F)c1ccc(C(F)(F)F)cc1)[C@@H](O)CC1(CCC1)C2.
What is the InChIKey of (5S)-4-(4-fluorophenyl)-3-[(S)-fluoro-[4-(trifluoromethyl)phenyl]methyl]-2-propan-2-ylspiro[6,8-dihydro-5H-quinoline-7,1'-cyclobutane]-5-ol?
The InChIKey is HNPNOKPKJPAVPV-NVQXNPDNSA-N. The full InChI is InChI=1S/C29H28F5NO/c1-16(2)27-25(26(31)18-4-8-19(9-5-18)29(32,33)34)23(17-6-10-20(30)11-7-17)24-21(35-27)14-28(12-3-13-28)15-22(24)36/h4-11,16,22,26,36H,3,12-15H2,1-2H3/t22-,26-/m0/s1.
What are the key properties of (5S)-4-(4-fluorophenyl)-3-[(S)-fluoro-[4-(trifluoromethyl)phenyl]methyl]-2-propan-2-ylspiro[6,8-dihydro-5H-quinoline-7,1'-cyclobutane]-5-ol?
(5S)-4-(4-fluorophenyl)-3-[(S)-fluoro-[4-(trifluoromethyl)phenyl]methyl]-2-propan-2-ylspiro[6,8-dihydro-5H-quinoline-7,1'-cyclobutane]-5-ol has a molecular weight of 501.54 g/mol, XLogP of 8.24, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-4-(4-fluorophenyl)-3-[(S)-fluoro-[4-(trifluoromethyl)phenyl]methyl]-2-propan-2-ylspiro[6,8-dihydro-5H-quinoline-7,1'-cyclobutane]-5-ol is sourced from PubChem (CID 46880878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).