5-[4-cyclopropyl-8-[4-(trifluoromethoxy)phenyl]quinolin-3-yl]-N-(2,3-dimethylpentyl)-N-(2-methylpropyl)pyridin-2-amine

C35H40F3N3O — CID 139470633

IUPAC5-[4-cyclopropyl-8-[4-(trifluoromethoxy)phenyl]quinolin-3-yl]-N-(2,3-dimethylpentyl)-N-(2-methylpropyl)pyridin-2-amine
SMILESCCC(C)C(C)CN(CC(C)C)c1ccc(-c2cnc3c(-c4ccc(OC(F)(F)F)cc4)cccc3c2C2CC2)cn1
InChIInChI=1S/C35H40F3N3O/c1-6-23(4)24(5)21-41(20-22(2)3)32-17-14-27(18-39-32)31-19-40-34-29(8-7-9-30(34)33(31)26-10-11-26)25-12-15-28(16-13-25)42-35(36,37)38/h7-9,12-19,22-24,26H,6,10-11,20-21H2,1-5H3
InChIKeyYQNSRXINTOIJMY-UHFFFAOYSA-N
MW575.72 g/mol
LogP9.88
Rot. Bonds11

About 5-[4-cyclopropyl-8-[4-(trifluoromethoxy)phenyl]quinolin-3-yl]-N-(2,3-dimethylpentyl)-N-(2-methylpropyl)pyridin-2-amine

5-[4-cyclopropyl-8-[4-(trifluoromethoxy)phenyl]quinolin-3-yl]-N-(2,3-dimethylpentyl)-N-(2-methylpropyl)pyridin-2-amine (PubChem CID 139470633) has the molecular formula C35H40F3N3O and a molecular weight of 575.72 g/mol. Its IUPAC name is 5-[4-cyclopropyl-8-[4-(trifluoromethoxy)phenyl]quinolin-3-yl]-N-(2,3-dimethylpentyl)-N-(2-methylpropyl)pyridin-2-amine.

Molecular Properties

Compound Name5-[4-cyclopropyl-8-[4-(trifluoromethoxy)phenyl]quinolin-3-yl]-N-(2,3-dimethylpentyl)-N-(2-methylpropyl)pyridin-2-amine
PubChem CID139470633
Molecular FormulaC35H40F3N3O
Molecular Weight575.72 g/mol
Exact Mass575.31
IUPAC Name5-[4-cyclopropyl-8-[4-(trifluoromethoxy)phenyl]quinolin-3-yl]-N-(2,3-dimethylpentyl)-N-(2-methylpropyl)pyridin-2-amine
SMILESCCC(C)C(C)CN(CC(C)C)c1ccc(-c2cnc3c(-c4ccc(OC(F)(F)F)cc4)cccc3c2C2CC2)cn1
InChIInChI=1S/C35H40F3N3O/c1-6-23(4)24(5)21-41(20-22(2)3)32-17-14-27(18-39-32)31-19-40-34-29(8-7-9-30(34)33(31)26-10-11-26)25-12-15-28(16-13-25)42-35(36,37)38/h7-9,12-19,22-24,26H,6,10-11,20-21H2,1-5H3
InChIKeyYQNSRXINTOIJMY-UHFFFAOYSA-N
XLogP9.88
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.72
LogP ≤ 59.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[4-cyclopropyl-8-[4-(trifluoromethoxy)phenyl]quinolin-3-yl]-N-(2,3-dimethylpentyl)-N-(2-methylpropyl)pyridin-2-amine?
The IUPAC name of 5-[4-cyclopropyl-8-[4-(trifluoromethoxy)phenyl]quinolin-3-yl]-N-(2,3-dimethylpentyl)-N-(2-methylpropyl)pyridin-2-amine (CID 139470633) is 5-[4-cyclopropyl-8-[4-(trifluoromethoxy)phenyl]quinolin-3-yl]-N-(2,3-dimethylpentyl)-N-(2-methylpropyl)pyridin-2-amine.
What is the SMILES notation for 5-[4-cyclopropyl-8-[4-(trifluoromethoxy)phenyl]quinolin-3-yl]-N-(2,3-dimethylpentyl)-N-(2-methylpropyl)pyridin-2-amine?
The canonical SMILES for 5-[4-cyclopropyl-8-[4-(trifluoromethoxy)phenyl]quinolin-3-yl]-N-(2,3-dimethylpentyl)-N-(2-methylpropyl)pyridin-2-amine is CCC(C)C(C)CN(CC(C)C)c1ccc(-c2cnc3c(-c4ccc(OC(F)(F)F)cc4)cccc3c2C2CC2)cn1.
What is the InChIKey of 5-[4-cyclopropyl-8-[4-(trifluoromethoxy)phenyl]quinolin-3-yl]-N-(2,3-dimethylpentyl)-N-(2-methylpropyl)pyridin-2-amine?
The InChIKey is YQNSRXINTOIJMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40F3N3O/c1-6-23(4)24(5)21-41(20-22(2)3)32-17-14-27(18-39-32)31-19-40-34-29(8-7-9-30(34)33(31)26-10-11-26)25-12-15-28(16-13-25)42-35(36,37)38/h7-9,12-19,22-24,26H,6,10-11,20-21H2,1-5H3.
What are the key properties of 5-[4-cyclopropyl-8-[4-(trifluoromethoxy)phenyl]quinolin-3-yl]-N-(2,3-dimethylpentyl)-N-(2-methylpropyl)pyridin-2-amine?
5-[4-cyclopropyl-8-[4-(trifluoromethoxy)phenyl]quinolin-3-yl]-N-(2,3-dimethylpentyl)-N-(2-methylpropyl)pyridin-2-amine has a molecular weight of 575.72 g/mol, XLogP of 9.88, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-cyclopropyl-8-[4-(trifluoromethoxy)phenyl]quinolin-3-yl]-N-(2,3-dimethylpentyl)-N-(2-methylpropyl)pyridin-2-amine is sourced from PubChem (CID 139470633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).