2-(azetidin-1-yl)-4-chloro-6-[1-(2,6-dimethyl-3-pyridinyl)ethyl]-3-[[4-(trifluoromethyl)phenyl]methyl]quinoline

C29H27ClF3N3 — CID 138700301

IUPAC2-(azetidin-1-yl)-4-chloro-6-[1-(2,6-dimethyl-3-pyridinyl)ethyl]-3-[[4-(trifluoromethyl)phenyl]methyl]quinoline
SMILESCc1ccc(C(C)c2ccc3nc(N4CCC4)c(Cc4ccc(C(F)(F)F)cc4)c(Cl)c3c2)c(C)n1
InChIInChI=1S/C29H27ClF3N3/c1-17-5-11-23(19(3)34-17)18(2)21-8-12-26-24(16-21)27(30)25(28(35-26)36-13-4-14-36)15-20-6-9-22(10-7-20)29(31,32)33/h5-12,16,18H,4,13-15H2,1-3H3
InChIKeyBUKWMAPHUNTKOJ-UHFFFAOYSA-N
MW510.00 g/mol
LogP7.87
Rot. Bonds5

About 2-(azetidin-1-yl)-4-chloro-6-[1-(2,6-dimethyl-3-pyridinyl)ethyl]-3-[[4-(trifluoromethyl)phenyl]methyl]quinoline

2-(azetidin-1-yl)-4-chloro-6-[1-(2,6-dimethyl-3-pyridinyl)ethyl]-3-[[4-(trifluoromethyl)phenyl]methyl]quinoline (PubChem CID 138700301) has the molecular formula C29H27ClF3N3 and a molecular weight of 510.00 g/mol. Its IUPAC name is 2-(azetidin-1-yl)-4-chloro-6-[1-(2,6-dimethyl-3-pyridinyl)ethyl]-3-[[4-(trifluoromethyl)phenyl]methyl]quinoline.

Molecular Properties

Compound Name2-(azetidin-1-yl)-4-chloro-6-[1-(2,6-dimethyl-3-pyridinyl)ethyl]-3-[[4-(trifluoromethyl)phenyl]methyl]quinoline
PubChem CID138700301
Molecular FormulaC29H27ClF3N3
Molecular Weight510.00 g/mol
Exact Mass509.18
IUPAC Name2-(azetidin-1-yl)-4-chloro-6-[1-(2,6-dimethyl-3-pyridinyl)ethyl]-3-[[4-(trifluoromethyl)phenyl]methyl]quinoline
SMILESCc1ccc(C(C)c2ccc3nc(N4CCC4)c(Cc4ccc(C(F)(F)F)cc4)c(Cl)c3c2)c(C)n1
InChIInChI=1S/C29H27ClF3N3/c1-17-5-11-23(19(3)34-17)18(2)21-8-12-26-24(16-21)27(30)25(28(35-26)36-13-4-14-36)15-20-6-9-22(10-7-20)29(31,32)33/h5-12,16,18H,4,13-15H2,1-3H3
InChIKeyBUKWMAPHUNTKOJ-UHFFFAOYSA-N
XLogP7.87
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.00
LogP ≤ 57.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-(azetidin-1-yl)-4-chloro-6-[1-(2,6-dimethyl-3-pyridinyl)ethyl]-3-[[4-(trifluoromethyl)phenyl]methyl]quinoline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(azetidin-1-yl)-4-chloro-6-[1-(2,6-dimethyl-3-pyridinyl)ethyl]-3-[[4-(trifluoromethyl)phenyl]methyl]quinoline?
The IUPAC name of 2-(azetidin-1-yl)-4-chloro-6-[1-(2,6-dimethyl-3-pyridinyl)ethyl]-3-[[4-(trifluoromethyl)phenyl]methyl]quinoline (CID 138700301) is 2-(azetidin-1-yl)-4-chloro-6-[1-(2,6-dimethyl-3-pyridinyl)ethyl]-3-[[4-(trifluoromethyl)phenyl]methyl]quinoline.
What is the SMILES notation for 2-(azetidin-1-yl)-4-chloro-6-[1-(2,6-dimethyl-3-pyridinyl)ethyl]-3-[[4-(trifluoromethyl)phenyl]methyl]quinoline?
The canonical SMILES for 2-(azetidin-1-yl)-4-chloro-6-[1-(2,6-dimethyl-3-pyridinyl)ethyl]-3-[[4-(trifluoromethyl)phenyl]methyl]quinoline is Cc1ccc(C(C)c2ccc3nc(N4CCC4)c(Cc4ccc(C(F)(F)F)cc4)c(Cl)c3c2)c(C)n1.
What is the InChIKey of 2-(azetidin-1-yl)-4-chloro-6-[1-(2,6-dimethyl-3-pyridinyl)ethyl]-3-[[4-(trifluoromethyl)phenyl]methyl]quinoline?
The InChIKey is BUKWMAPHUNTKOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27ClF3N3/c1-17-5-11-23(19(3)34-17)18(2)21-8-12-26-24(16-21)27(30)25(28(35-26)36-13-4-14-36)15-20-6-9-22(10-7-20)29(31,32)33/h5-12,16,18H,4,13-15H2,1-3H3.
What are the key properties of 2-(azetidin-1-yl)-4-chloro-6-[1-(2,6-dimethyl-3-pyridinyl)ethyl]-3-[[4-(trifluoromethyl)phenyl]methyl]quinoline?
2-(azetidin-1-yl)-4-chloro-6-[1-(2,6-dimethyl-3-pyridinyl)ethyl]-3-[[4-(trifluoromethyl)phenyl]methyl]quinoline has a molecular weight of 510.00 g/mol, XLogP of 7.87, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azetidin-1-yl)-4-chloro-6-[1-(2,6-dimethyl-3-pyridinyl)ethyl]-3-[[4-(trifluoromethyl)phenyl]methyl]quinoline is sourced from PubChem (CID 138700301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).