(5S)-4-(4-fluorophenyl)-3-[hydroxy-[4-(trifluoromethyl)phenyl]methyl]-2-(1-methoxyethyl)-7,7-dimethyl-6,8-dihydro-5H-quinolin-5-ol

C28H29F4NO3 — CID 70970192

IUPAC(5S)-4-(4-fluorophenyl)-3-[hydroxy-[4-(trifluoromethyl)phenyl]methyl]-2-(1-methoxyethyl)-7,7-dimethyl-6,8-dihydro-5H-quinolin-5-ol
SMILESCOC(C)c1nc2c(c(-c3ccc(F)cc3)c1C(O)c1ccc(C(F)(F)F)cc1)[C@@H](O)CC(C)(C)C2
InChIInChI=1S/C28H29F4NO3/c1-15(36-4)25-24(26(35)17-5-9-18(10-6-17)28(30,31)32)22(16-7-11-19(29)12-8-16)23-20(33-25)13-27(2,3)14-21(23)34/h5-12,15,21,26,34-35H,13-14H2,1-4H3/t15?,21-,26?/m0/s1
InChIKeyPOUUVMLWQWTHCF-XTZBBMHJSA-N
MW503.54 g/mol
LogP6.70
Rot. Bonds5

About (5S)-4-(4-fluorophenyl)-3-[hydroxy-[4-(trifluoromethyl)phenyl]methyl]-2-(1-methoxyethyl)-7,7-dimethyl-6,8-dihydro-5H-quinolin-5-ol

(5S)-4-(4-fluorophenyl)-3-[hydroxy-[4-(trifluoromethyl)phenyl]methyl]-2-(1-methoxyethyl)-7,7-dimethyl-6,8-dihydro-5H-quinolin-5-ol (PubChem CID 70970192) has the molecular formula C28H29F4NO3 and a molecular weight of 503.54 g/mol. Its IUPAC name is (5S)-4-(4-fluorophenyl)-3-[hydroxy-[4-(trifluoromethyl)phenyl]methyl]-2-(1-methoxyethyl)-7,7-dimethyl-6,8-dihydro-5H-quinolin-5-ol.

Molecular Properties

Compound Name(5S)-4-(4-fluorophenyl)-3-[hydroxy-[4-(trifluoromethyl)phenyl]methyl]-2-(1-methoxyethyl)-7,7-dimethyl-6,8-dihydro-5H-quinolin-5-ol
PubChem CID70970192
Molecular FormulaC28H29F4NO3
Molecular Weight503.54 g/mol
Exact Mass503.21
IUPAC Name(5S)-4-(4-fluorophenyl)-3-[hydroxy-[4-(trifluoromethyl)phenyl]methyl]-2-(1-methoxyethyl)-7,7-dimethyl-6,8-dihydro-5H-quinolin-5-ol
SMILESCOC(C)c1nc2c(c(-c3ccc(F)cc3)c1C(O)c1ccc(C(F)(F)F)cc1)[C@@H](O)CC(C)(C)C2
InChIInChI=1S/C28H29F4NO3/c1-15(36-4)25-24(26(35)17-5-9-18(10-6-17)28(30,31)32)22(16-7-11-19(29)12-8-16)23-20(33-25)13-27(2,3)14-21(23)34/h5-12,15,21,26,34-35H,13-14H2,1-4H3/t15?,21-,26?/m0/s1
InChIKeyPOUUVMLWQWTHCF-XTZBBMHJSA-N
XLogP6.70
TPSA62.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.54
LogP ≤ 56.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5S)-4-(4-fluorophenyl)-3-[hydroxy-[4-(trifluoromethyl)phenyl]methyl]-2-(1-methoxyethyl)-7,7-dimethyl-6,8-dihydro-5H-quinolin-5-ol?
The IUPAC name of (5S)-4-(4-fluorophenyl)-3-[hydroxy-[4-(trifluoromethyl)phenyl]methyl]-2-(1-methoxyethyl)-7,7-dimethyl-6,8-dihydro-5H-quinolin-5-ol (CID 70970192) is (5S)-4-(4-fluorophenyl)-3-[hydroxy-[4-(trifluoromethyl)phenyl]methyl]-2-(1-methoxyethyl)-7,7-dimethyl-6,8-dihydro-5H-quinolin-5-ol.
What is the SMILES notation for (5S)-4-(4-fluorophenyl)-3-[hydroxy-[4-(trifluoromethyl)phenyl]methyl]-2-(1-methoxyethyl)-7,7-dimethyl-6,8-dihydro-5H-quinolin-5-ol?
The canonical SMILES for (5S)-4-(4-fluorophenyl)-3-[hydroxy-[4-(trifluoromethyl)phenyl]methyl]-2-(1-methoxyethyl)-7,7-dimethyl-6,8-dihydro-5H-quinolin-5-ol is COC(C)c1nc2c(c(-c3ccc(F)cc3)c1C(O)c1ccc(C(F)(F)F)cc1)[C@@H](O)CC(C)(C)C2.
What is the InChIKey of (5S)-4-(4-fluorophenyl)-3-[hydroxy-[4-(trifluoromethyl)phenyl]methyl]-2-(1-methoxyethyl)-7,7-dimethyl-6,8-dihydro-5H-quinolin-5-ol?
The InChIKey is POUUVMLWQWTHCF-XTZBBMHJSA-N. The full InChI is InChI=1S/C28H29F4NO3/c1-15(36-4)25-24(26(35)17-5-9-18(10-6-17)28(30,31)32)22(16-7-11-19(29)12-8-16)23-20(33-25)13-27(2,3)14-21(23)34/h5-12,15,21,26,34-35H,13-14H2,1-4H3/t15?,21-,26?/m0/s1.
What are the key properties of (5S)-4-(4-fluorophenyl)-3-[hydroxy-[4-(trifluoromethyl)phenyl]methyl]-2-(1-methoxyethyl)-7,7-dimethyl-6,8-dihydro-5H-quinolin-5-ol?
(5S)-4-(4-fluorophenyl)-3-[hydroxy-[4-(trifluoromethyl)phenyl]methyl]-2-(1-methoxyethyl)-7,7-dimethyl-6,8-dihydro-5H-quinolin-5-ol has a molecular weight of 503.54 g/mol, XLogP of 6.70, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-4-(4-fluorophenyl)-3-[hydroxy-[4-(trifluoromethyl)phenyl]methyl]-2-(1-methoxyethyl)-7,7-dimethyl-6,8-dihydro-5H-quinolin-5-ol is sourced from PubChem (CID 70970192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).