2-cyclopentyl-4-(3,4-difluorophenyl)-7,7-dimethyl-3-[4-(trifluoromethyl)benzoyl]-1,4,6,8-tetrahydroquinolin-5-one

C30H28F5NO2 — CID 15859008

IUPAC2-cyclopentyl-4-(3,4-difluorophenyl)-7,7-dimethyl-3-[4-(trifluoromethyl)benzoyl]-1,4,6,8-tetrahydroquinolin-5-one
SMILESCC1(C)CC(=O)C2=C(C1)NC(C1CCCC1)=C(C(=O)c1ccc(C(F)(F)F)cc1)C2c1ccc(F)c(F)c1
InChIInChI=1S/C30H28F5NO2/c1-29(2)14-22-25(23(37)15-29)24(18-9-12-20(31)21(32)13-18)26(27(36-22)16-5-3-4-6-16)28(38)17-7-10-19(11-8-17)30(33,34)35/h7-13,16,24,36H,3-6,14-15H2,1-2H3
InChIKeyJEAKNJAFXNQNFC-UHFFFAOYSA-N
MW529.55 g/mol
LogP7.64
Rot. Bonds4

About 2-cyclopentyl-4-(3,4-difluorophenyl)-7,7-dimethyl-3-[4-(trifluoromethyl)benzoyl]-1,4,6,8-tetrahydroquinolin-5-one

2-cyclopentyl-4-(3,4-difluorophenyl)-7,7-dimethyl-3-[4-(trifluoromethyl)benzoyl]-1,4,6,8-tetrahydroquinolin-5-one (PubChem CID 15859008) has the molecular formula C30H28F5NO2 and a molecular weight of 529.55 g/mol. Its IUPAC name is 2-cyclopentyl-4-(3,4-difluorophenyl)-7,7-dimethyl-3-[4-(trifluoromethyl)benzoyl]-1,4,6,8-tetrahydroquinolin-5-one.

Molecular Properties

Compound Name2-cyclopentyl-4-(3,4-difluorophenyl)-7,7-dimethyl-3-[4-(trifluoromethyl)benzoyl]-1,4,6,8-tetrahydroquinolin-5-one
PubChem CID15859008
Molecular FormulaC30H28F5NO2
Molecular Weight529.55 g/mol
Exact Mass529.20
IUPAC Name2-cyclopentyl-4-(3,4-difluorophenyl)-7,7-dimethyl-3-[4-(trifluoromethyl)benzoyl]-1,4,6,8-tetrahydroquinolin-5-one
SMILESCC1(C)CC(=O)C2=C(C1)NC(C1CCCC1)=C(C(=O)c1ccc(C(F)(F)F)cc1)C2c1ccc(F)c(F)c1
InChIInChI=1S/C30H28F5NO2/c1-29(2)14-22-25(23(37)15-29)24(18-9-12-20(31)21(32)13-18)26(27(36-22)16-5-3-4-6-16)28(38)17-7-10-19(11-8-17)30(33,34)35/h7-13,16,24,36H,3-6,14-15H2,1-2H3
InChIKeyJEAKNJAFXNQNFC-UHFFFAOYSA-N
XLogP7.64
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.55
LogP ≤ 57.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopentyl-4-(3,4-difluorophenyl)-7,7-dimethyl-3-[4-(trifluoromethyl)benzoyl]-1,4,6,8-tetrahydroquinolin-5-one?
The IUPAC name of 2-cyclopentyl-4-(3,4-difluorophenyl)-7,7-dimethyl-3-[4-(trifluoromethyl)benzoyl]-1,4,6,8-tetrahydroquinolin-5-one (CID 15859008) is 2-cyclopentyl-4-(3,4-difluorophenyl)-7,7-dimethyl-3-[4-(trifluoromethyl)benzoyl]-1,4,6,8-tetrahydroquinolin-5-one.
What is the SMILES notation for 2-cyclopentyl-4-(3,4-difluorophenyl)-7,7-dimethyl-3-[4-(trifluoromethyl)benzoyl]-1,4,6,8-tetrahydroquinolin-5-one?
The canonical SMILES for 2-cyclopentyl-4-(3,4-difluorophenyl)-7,7-dimethyl-3-[4-(trifluoromethyl)benzoyl]-1,4,6,8-tetrahydroquinolin-5-one is CC1(C)CC(=O)C2=C(C1)NC(C1CCCC1)=C(C(=O)c1ccc(C(F)(F)F)cc1)C2c1ccc(F)c(F)c1.
What is the InChIKey of 2-cyclopentyl-4-(3,4-difluorophenyl)-7,7-dimethyl-3-[4-(trifluoromethyl)benzoyl]-1,4,6,8-tetrahydroquinolin-5-one?
The InChIKey is JEAKNJAFXNQNFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28F5NO2/c1-29(2)14-22-25(23(37)15-29)24(18-9-12-20(31)21(32)13-18)26(27(36-22)16-5-3-4-6-16)28(38)17-7-10-19(11-8-17)30(33,34)35/h7-13,16,24,36H,3-6,14-15H2,1-2H3.
What are the key properties of 2-cyclopentyl-4-(3,4-difluorophenyl)-7,7-dimethyl-3-[4-(trifluoromethyl)benzoyl]-1,4,6,8-tetrahydroquinolin-5-one?
2-cyclopentyl-4-(3,4-difluorophenyl)-7,7-dimethyl-3-[4-(trifluoromethyl)benzoyl]-1,4,6,8-tetrahydroquinolin-5-one has a molecular weight of 529.55 g/mol, XLogP of 7.64, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopentyl-4-(3,4-difluorophenyl)-7,7-dimethyl-3-[4-(trifluoromethyl)benzoyl]-1,4,6,8-tetrahydroquinolin-5-one is sourced from PubChem (CID 15859008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).