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

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Related Compounds

6-[1-(2,6-dimethyl-3-pyridinyl)ethyl]-2-ethyl-3-[(4-fluorophenyl)methyl]-4-methylquinoline
CID 138700344
[2-(azetidin-1-yl)-4-chloro-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(2,3-dimethylimidazol-4-yl)methanol;[2-(azetidin-1-yl)-4-chloro-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-(2,3-dimethylimidazol-4-yl)methanol;[2-(azetidin-1-yl)-4-chloro-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)methanol;(3-benzyl-2,4-dichloroquinolin-6-yl)-pyridin-4-ylmethanol;[4-chloro-3-[[4-(1,1-difluoroethyl)phenyl]methyl]-2-methoxyquinolin-6-yl]-(3,5-dimethyl-1,2-oxazol-4-yl)methanol;(2,4-dichloro-3-phenylquinolin-6-yl)-pyridin-4-ylmethanol
CID 158772689
2-[4-chloro-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-2-(2,3-dimethylimidazol-4-yl)acetonitrile
CID 162594709
[4-chloro-2-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-(2,3-diethylimidazol-4-yl)methanol
CID 118026114
4-chloro-6-(2,3-dimethylimidazol-4-yl)-2-ethyl-3-[[4-(trifluoromethyl)phenyl]methyl]quinoline
CID 118013606
1-[4-chloro-2-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-1-(2,6-dimethyl-3-pyridinyl)-N,N-dimethyl-1-(3-methyltriazol-4-yl)methanamine
CID 118006095
4-(azepan-1-yl)-2-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]quinolin-7-amine
CID 69285284
4-chloro-6-(2,3-dimethylimidazol-4-yl)-2-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]quinoline
CID 118013611
[4-chloro-2-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-bis(1,2,5-trimethylimidazol-4-yl)methanol
CID 90102948
[4-[5-[(3-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-1,4-diazepan-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 4277761
3-[1-[4-chloro-2-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-1-hydroxyprop-2-ynyl]azetidine-1-carboxylic acid
CID 130404797
[4-chloro-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol
CID 118006170

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).