2-(4-chlorophenyl)-1-[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]ethanone

C18H18ClF3N4O — CID 91892364

IUPAC2-(4-chlorophenyl)-1-[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]ethanone
SMILESCc1nc(N2CCN(C(=O)Cc3ccc(Cl)cc3)CC2)cc(C(F)(F)F)n1
InChIInChI=1S/C18H18ClF3N4O/c1-12-23-15(18(20,21)22)11-16(24-12)25-6-8-26(9-7-25)17(27)10-13-2-4-14(19)5-3-13/h2-5,11H,6-10H2,1H3
InChIKeyHSCRPRNRLQPMJT-UHFFFAOYSA-N
MW398.82 g/mol
LogP3.35
Rot. Bonds3

About 2-(4-chlorophenyl)-1-[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]ethanone

2-(4-chlorophenyl)-1-[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]ethanone (PubChem CID 91892364) has the molecular formula C18H18ClF3N4O and a molecular weight of 398.82 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-1-[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-chlorophenyl)-1-[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]ethanone
PubChem CID91892364
Molecular FormulaC18H18ClF3N4O
Molecular Weight398.82 g/mol
Exact Mass398.11
IUPAC Name2-(4-chlorophenyl)-1-[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]ethanone
SMILESCc1nc(N2CCN(C(=O)Cc3ccc(Cl)cc3)CC2)cc(C(F)(F)F)n1
InChIInChI=1S/C18H18ClF3N4O/c1-12-23-15(18(20,21)22)11-16(24-12)25-6-8-26(9-7-25)17(27)10-13-2-4-14(19)5-3-13/h2-5,11H,6-10H2,1H3
InChIKeyHSCRPRNRLQPMJT-UHFFFAOYSA-N
XLogP3.35
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.82
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3-Chloro-4-fluorophenyl)(4-fluoro-4-((((5-methyl-6-(methylamino)pyridin-2-yl)methyl)amino)methyl)piperidin-1-yl)methanone
CID 9802369
(3-Chlorophenyl)-[4-[[[6-(dimethylamino)-2-pyridinyl]methylamino]methyl]-4-fluoropiperidin-1-yl]methanone
CID 10549236
(3-Chloro-4-fluorophenyl)-[4-[[[6-(dimethylamino)-4-methyl-2-pyridinyl]methylamino]methyl]-4-fluoropiperidin-1-yl]methanone
CID 10694238
(3-Chloro-4-fluorophenyl)-[4-[[[6-(dimethylamino)-5-methyl-2-pyridinyl]methylamino]methyl]-4-fluoropiperidin-1-yl]methanone
CID 10694239
(3-Chloro-4-fluorophenyl)-[4-[[[6-(dimethylamino)-2-pyridinyl]methylamino]methyl]-4-fluoropiperidin-1-yl]methanone
CID 10740939
(3-Chloro-4-fluorophenyl)-[4-[[[6-(ethylamino)-2-pyridinyl]methylamino]methyl]-4-fluoropiperidin-1-yl]methanone
CID 10812183
(3-Chloro-4-fluorophenyl)-[4-[[[6-(ethylamino)-5-methyl-2-pyridinyl]methylamino]methyl]-4-fluoropiperidin-1-yl]methanone
CID 10550911
(3-Chloro-4-fluorophenyl)-[4-[[[6-(dimethylamino)-3-methyl-2-pyridinyl]methylamino]methyl]-4-fluoropiperidin-1-yl]methanone
CID 44290346
1-(3-(4-(2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl)piperazin-1-yl)propyl)-3,4-dihydroquinolin-2(1H)-one
CID 11720433
4-chloro-N-((cis)-4-(4-(dimethylamino)-6-methylpyrimidin-2-ylamino)cyclohexyl)benzamide
CID 23027245
(2S)-2-(4-chlorophenyl)-1-[4-[(5R,7R)-7-fluoro-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one
CID 24783593
(2S)-2-(4-chlorophenyl)-1-[4-[(5R,7S)-7-fluoro-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one
CID 24783594

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-1-[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]ethanone?
The IUPAC name of 2-(4-chlorophenyl)-1-[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]ethanone (CID 91892364) is 2-(4-chlorophenyl)-1-[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(4-chlorophenyl)-1-[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-(4-chlorophenyl)-1-[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]ethanone is Cc1nc(N2CCN(C(=O)Cc3ccc(Cl)cc3)CC2)cc(C(F)(F)F)n1.
What is the InChIKey of 2-(4-chlorophenyl)-1-[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]ethanone?
The InChIKey is HSCRPRNRLQPMJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClF3N4O/c1-12-23-15(18(20,21)22)11-16(24-12)25-6-8-26(9-7-25)17(27)10-13-2-4-14(19)5-3-13/h2-5,11H,6-10H2,1H3.
What are the key properties of 2-(4-chlorophenyl)-1-[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]ethanone?
2-(4-chlorophenyl)-1-[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]ethanone has a molecular weight of 398.82 g/mol, XLogP of 3.35, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-1-[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]ethanone is sourced from PubChem (CID 91892364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).