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

C27H34F3NO2 — CID 72571160

IUPAC4-cyclopentyl-3-[hydroxy-[4-(trifluoromethyl)phenyl]methyl]-7,7-dimethyl-2-propan-2-yl-6,8-dihydro-5H-quinolin-5-ol
SMILESCC(C)c1nc2c(c(C3CCCC3)c1C(O)c1ccc(C(F)(F)F)cc1)C(O)CC(C)(C)C2
InChIInChI=1S/C27H34F3NO2/c1-15(2)24-23(25(33)17-9-11-18(12-10-17)27(28,29)30)21(16-7-5-6-8-16)22-19(31-24)13-26(3,4)14-20(22)32/h9-12,15-16,20,25,32-33H,5-8,13-14H2,1-4H3
InChIKeyLVJOJWVHSPMRDK-UHFFFAOYSA-N
MW461.57 g/mol
LogP6.97
Rot. Bonds4

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

4-cyclopentyl-3-[hydroxy-[4-(trifluoromethyl)phenyl]methyl]-7,7-dimethyl-2-propan-2-yl-6,8-dihydro-5H-quinolin-5-ol (PubChem CID 72571160) has the molecular formula C27H34F3NO2 and a molecular weight of 461.57 g/mol. Its IUPAC name is 4-cyclopentyl-3-[hydroxy-[4-(trifluoromethyl)phenyl]methyl]-7,7-dimethyl-2-propan-2-yl-6,8-dihydro-5H-quinolin-5-ol.

Molecular Properties

Compound Name4-cyclopentyl-3-[hydroxy-[4-(trifluoromethyl)phenyl]methyl]-7,7-dimethyl-2-propan-2-yl-6,8-dihydro-5H-quinolin-5-ol
PubChem CID72571160
Molecular FormulaC27H34F3NO2
Molecular Weight461.57 g/mol
Exact Mass461.25
IUPAC Name4-cyclopentyl-3-[hydroxy-[4-(trifluoromethyl)phenyl]methyl]-7,7-dimethyl-2-propan-2-yl-6,8-dihydro-5H-quinolin-5-ol
SMILESCC(C)c1nc2c(c(C3CCCC3)c1C(O)c1ccc(C(F)(F)F)cc1)C(O)CC(C)(C)C2
InChIInChI=1S/C27H34F3NO2/c1-15(2)24-23(25(33)17-9-11-18(12-10-17)27(28,29)30)21(16-7-5-6-8-16)22-19(31-24)13-26(3,4)14-20(22)32/h9-12,15-16,20,25,32-33H,5-8,13-14H2,1-4H3
InChIKeyLVJOJWVHSPMRDK-UHFFFAOYSA-N
XLogP6.97
TPSA53.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.57
LogP ≤ 56.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-cyclopentyl-3-[hydroxy-[4-(trifluoromethyl)phenyl]methyl]-7,7-dimethyl-2-propan-2-yl-6,8-dihydro-5H-quinolin-5-ol?
The IUPAC name of 4-cyclopentyl-3-[hydroxy-[4-(trifluoromethyl)phenyl]methyl]-7,7-dimethyl-2-propan-2-yl-6,8-dihydro-5H-quinolin-5-ol (CID 72571160) is 4-cyclopentyl-3-[hydroxy-[4-(trifluoromethyl)phenyl]methyl]-7,7-dimethyl-2-propan-2-yl-6,8-dihydro-5H-quinolin-5-ol.
What is the SMILES notation for 4-cyclopentyl-3-[hydroxy-[4-(trifluoromethyl)phenyl]methyl]-7,7-dimethyl-2-propan-2-yl-6,8-dihydro-5H-quinolin-5-ol?
The canonical SMILES for 4-cyclopentyl-3-[hydroxy-[4-(trifluoromethyl)phenyl]methyl]-7,7-dimethyl-2-propan-2-yl-6,8-dihydro-5H-quinolin-5-ol is CC(C)c1nc2c(c(C3CCCC3)c1C(O)c1ccc(C(F)(F)F)cc1)C(O)CC(C)(C)C2.
What is the InChIKey of 4-cyclopentyl-3-[hydroxy-[4-(trifluoromethyl)phenyl]methyl]-7,7-dimethyl-2-propan-2-yl-6,8-dihydro-5H-quinolin-5-ol?
The InChIKey is LVJOJWVHSPMRDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34F3NO2/c1-15(2)24-23(25(33)17-9-11-18(12-10-17)27(28,29)30)21(16-7-5-6-8-16)22-19(31-24)13-26(3,4)14-20(22)32/h9-12,15-16,20,25,32-33H,5-8,13-14H2,1-4H3.
What are the key properties of 4-cyclopentyl-3-[hydroxy-[4-(trifluoromethyl)phenyl]methyl]-7,7-dimethyl-2-propan-2-yl-6,8-dihydro-5H-quinolin-5-ol?
4-cyclopentyl-3-[hydroxy-[4-(trifluoromethyl)phenyl]methyl]-7,7-dimethyl-2-propan-2-yl-6,8-dihydro-5H-quinolin-5-ol has a molecular weight of 461.57 g/mol, XLogP of 6.97, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopentyl-3-[hydroxy-[4-(trifluoromethyl)phenyl]methyl]-7,7-dimethyl-2-propan-2-yl-6,8-dihydro-5H-quinolin-5-ol is sourced from PubChem (CID 72571160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).