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

C17H16ClF3N4O — CID 91892382

IUPAC(3-chlorophenyl)-[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methanone
SMILESCc1nc(N2CCN(C(=O)c3cccc(Cl)c3)CC2)cc(C(F)(F)F)n1
InChIInChI=1S/C17H16ClF3N4O/c1-11-22-14(17(19,20)21)10-15(23-11)24-5-7-25(8-6-24)16(26)12-3-2-4-13(18)9-12/h2-4,9-10H,5-8H2,1H3
InChIKeyPFIIXORQYUOZSJ-UHFFFAOYSA-N
MW384.79 g/mol
LogP3.42
Rot. Bonds2

About (3-chlorophenyl)-[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methanone

(3-chlorophenyl)-[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methanone (PubChem CID 91892382) has the molecular formula C17H16ClF3N4O and a molecular weight of 384.79 g/mol. Its IUPAC name is (3-chlorophenyl)-[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(3-chlorophenyl)-[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methanone
PubChem CID91892382
Molecular FormulaC17H16ClF3N4O
Molecular Weight384.79 g/mol
Exact Mass384.10
IUPAC Name(3-chlorophenyl)-[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methanone
SMILESCc1nc(N2CCN(C(=O)c3cccc(Cl)c3)CC2)cc(C(F)(F)F)n1
InChIInChI=1S/C17H16ClF3N4O/c1-11-22-14(17(19,20)21)10-15(23-11)24-5-7-25(8-6-24)16(26)12-3-2-4-13(18)9-12/h2-4,9-10H,5-8H2,1H3
InChIKeyPFIIXORQYUOZSJ-UHFFFAOYSA-N
XLogP3.42
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.79
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3-Chloro-4-fluorophenyl)(4-fluoro-4-((((5-methyl-2-pyrimidinyl)methyl)amino)methyl)-1-piperidinyl)methanone
CID 11741361
N-benzyl-3-(2-cyano-6-propylpyrimidin-4-yl)-N-[2-(dimethylamino)ethyl]-5-(trifluoromethyl)benzamide
CID 49867423
(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
(3,4-Dichlorophenyl)-[4-fluoro-4-[[[6-(methylamino)-2-pyridinyl]methylamino]methyl]piperidin-1-yl]methanone
CID 10670050
(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-methylphenyl)-[4-[[[6-(dimethylamino)-2-pyridinyl]methylamino]methyl]-4-fluoropiperidin-1-yl]methanone
CID 10764513
(3,4-Dichlorophenyl)-[4-[[[6-(dimethylamino)-2-pyridinyl]methylamino]methyl]-4-fluoropiperidin-1-yl]methanone
CID 10789182
[4-[[[6-(Azetidin-1-yl)-2-pyridinyl]methylamino]methyl]-4-fluoropiperidin-1-yl]-(3,4-dichlorophenyl)methanone
CID 10789756
(3-Chloro-4-fluorophenyl)-[4-[[[6-(ethylamino)-2-pyridinyl]methylamino]methyl]-4-fluoropiperidin-1-yl]methanone
CID 10812183

Frequently Asked Questions

What is the IUPAC name of (3-chlorophenyl)-[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methanone?
The IUPAC name of (3-chlorophenyl)-[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methanone (CID 91892382) is (3-chlorophenyl)-[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methanone.
What is the SMILES notation for (3-chlorophenyl)-[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methanone?
The canonical SMILES for (3-chlorophenyl)-[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methanone is Cc1nc(N2CCN(C(=O)c3cccc(Cl)c3)CC2)cc(C(F)(F)F)n1.
What is the InChIKey of (3-chlorophenyl)-[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methanone?
The InChIKey is PFIIXORQYUOZSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClF3N4O/c1-11-22-14(17(19,20)21)10-15(23-11)24-5-7-25(8-6-24)16(26)12-3-2-4-13(18)9-12/h2-4,9-10H,5-8H2,1H3.
What are the key properties of (3-chlorophenyl)-[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methanone?
(3-chlorophenyl)-[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methanone has a molecular weight of 384.79 g/mol, XLogP of 3.42, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chlorophenyl)-[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methanone is sourced from PubChem (CID 91892382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).