[4-(6-chloro-2-methylquinoline-3-carbonyl)piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone

C23H19ClF3N3O2 — CID 46413333

IUPAC[4-(6-chloro-2-methylquinoline-3-carbonyl)piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
SMILESCc1nc2ccc(Cl)cc2cc1C(=O)N1CCN(C(=O)c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C23H19ClF3N3O2/c1-14-19(13-16-12-18(24)6-7-20(16)28-14)22(32)30-10-8-29(9-11-30)21(31)15-2-4-17(5-3-15)23(25,26)27/h2-7,12-13H,8-11H2,1H3
InChIKeyPXVGKFHWQCZWPA-UHFFFAOYSA-N
MW461.87 g/mol
LogP4.81
Rot. Bonds2

About [4-(6-chloro-2-methylquinoline-3-carbonyl)piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone

[4-(6-chloro-2-methylquinoline-3-carbonyl)piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone (PubChem CID 46413333) has the molecular formula C23H19ClF3N3O2 and a molecular weight of 461.87 g/mol. Its IUPAC name is [4-(6-chloro-2-methylquinoline-3-carbonyl)piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name[4-(6-chloro-2-methylquinoline-3-carbonyl)piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
PubChem CID46413333
Molecular FormulaC23H19ClF3N3O2
Molecular Weight461.87 g/mol
Exact Mass461.11
IUPAC Name[4-(6-chloro-2-methylquinoline-3-carbonyl)piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
SMILESCc1nc2ccc(Cl)cc2cc1C(=O)N1CCN(C(=O)c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C23H19ClF3N3O2/c1-14-19(13-16-12-18(24)6-7-20(16)28-14)22(32)30-10-8-29(9-11-30)21(31)15-2-4-17(5-3-15)23(25,26)27/h2-7,12-13H,8-11H2,1H3
InChIKeyPXVGKFHWQCZWPA-UHFFFAOYSA-N
XLogP4.81
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.87
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(6-chloro-2-methylquinolin-3-yl)-[4-(2-hydroxyphenyl)piperazin-1-yl]methanone
CID 41337289
[4-(2,5-dichlorobenzoyl)piperazin-1-yl]-(2,3-dimethylquinoxalin-6-yl)methanone
CID 108536485
[4-(2,6-dimethylquinoline-3-carbonyl)piperazin-1-yl]-(4-ethylphenyl)methanone
CID 32772160
(4-chlorophenyl)-[4-(2,3-dimethylquinoxaline-6-carbonyl)-1,4-diazepan-1-yl]methanone
CID 108544797
[4-(3-methylquinoxalin-2-yl)piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 108741320
[4-(4-chloro-2-methylbenzoyl)piperazin-1-yl]-pyridin-4-ylmethanone
CID 86814208
(6-chloro-2-methylquinolin-3-yl)-[4-(furan-2-ylmethyl)piperazin-1-yl]methanone
CID 46536259
4-[4-(6-chloro-2-methylquinoline-3-carbonyl)piperazin-1-yl]sulfonylbenzonitrile
CID 41447194
[4-(2-hydroxy-4-methylbenzoyl)piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 38583412
[4-(2H-benzotriazole-5-carbonyl)piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 37092246
(3,4-difluorophenyl)-[4-(2,3-dimethylquinoxaline-6-carbonyl)piperazin-1-yl]methanone
CID 55586065
[1-(6-chloro-2-methylquinoline-3-carbonyl)piperidin-4-yl]-(3-methylpiperidin-1-yl)methanone
CID 55662060

Frequently Asked Questions

What is the IUPAC name of [4-(6-chloro-2-methylquinoline-3-carbonyl)piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone?
The IUPAC name of [4-(6-chloro-2-methylquinoline-3-carbonyl)piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone (CID 46413333) is [4-(6-chloro-2-methylquinoline-3-carbonyl)piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for [4-(6-chloro-2-methylquinoline-3-carbonyl)piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for [4-(6-chloro-2-methylquinoline-3-carbonyl)piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone is Cc1nc2ccc(Cl)cc2cc1C(=O)N1CCN(C(=O)c2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of [4-(6-chloro-2-methylquinoline-3-carbonyl)piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone?
The InChIKey is PXVGKFHWQCZWPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClF3N3O2/c1-14-19(13-16-12-18(24)6-7-20(16)28-14)22(32)30-10-8-29(9-11-30)21(31)15-2-4-17(5-3-15)23(25,26)27/h2-7,12-13H,8-11H2,1H3.
What are the key properties of [4-(6-chloro-2-methylquinoline-3-carbonyl)piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone?
[4-(6-chloro-2-methylquinoline-3-carbonyl)piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone has a molecular weight of 461.87 g/mol, XLogP of 4.81, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(6-chloro-2-methylquinoline-3-carbonyl)piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 46413333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).