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

C21H17ClF3N5O — CID 133329963

IUPAC(3-chlorophenyl)-[4-[2-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methanone
SMILESO=C(c1cccc(Cl)c1)N1CCN(c2cc(C(F)(F)F)nc(-c3ccncc3)n2)CC1
InChIInChI=1S/C21H17ClF3N5O/c22-16-3-1-2-15(12-16)20(31)30-10-8-29(9-11-30)18-13-17(21(23,24)25)27-19(28-18)14-4-6-26-7-5-14/h1-7,12-13H,8-11H2
InChIKeyNIDYLNFDGXSKJT-UHFFFAOYSA-N
MW447.85 g/mol
LogP4.17
Rot. Bonds3

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

(3-chlorophenyl)-[4-[2-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methanone (PubChem CID 133329963) has the molecular formula C21H17ClF3N5O and a molecular weight of 447.85 g/mol. Its IUPAC name is (3-chlorophenyl)-[4-[2-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(3-chlorophenyl)-[4-[2-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methanone
PubChem CID133329963
Molecular FormulaC21H17ClF3N5O
Molecular Weight447.85 g/mol
Exact Mass447.11
IUPAC Name(3-chlorophenyl)-[4-[2-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methanone
SMILESO=C(c1cccc(Cl)c1)N1CCN(c2cc(C(F)(F)F)nc(-c3ccncc3)n2)CC1
InChIInChI=1S/C21H17ClF3N5O/c22-16-3-1-2-15(12-16)20(31)30-10-8-29(9-11-30)18-13-17(21(23,24)25)27-19(28-18)14-4-6-26-7-5-14/h1-7,12-13H,8-11H2
InChIKeyNIDYLNFDGXSKJT-UHFFFAOYSA-N
XLogP4.17
TPSA62.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.85
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(3-fluoro-4-methylphenyl)-[4-[2-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 133319211
2,2-dimethyl-1-[4-[2-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]propan-1-one
CID 133310194
(3-chlorophenyl)-[4-[6-methyl-2-(3-methylphenyl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 42802457
(3-chlorophenyl)-[4-(2-methyl-6-phenylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 108759795
(4-pyridin-4-ylpiperazin-1-yl)-[3-(trifluoromethyl)phenyl]methanone
CID 9048304
6-[4-(3-chlorobenzoyl)piperazin-1-yl]pyrazine-2-carboxamide
CID 133335007
4-[4-(2-methylpyrimidin-4-yl)piperazin-1-yl]-2-pyridin-4-yl-6-(trifluoromethyl)pyrimidine
CID 133458800
(3-chlorophenyl)-[4-(6-methoxy-2-methylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 42473262
N-[6-[4-(3-chlorobenzoyl)piperazin-1-yl]-3-pyridinyl]-3-(trifluoromethyl)benzamide
CID 42856885
N-(2-hydroxyphenyl)-1-[2-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-4-yl]piperidine-4-carboxamide
CID 133329180
(4-chlorophenyl)-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 91892346
2-pyridin-4-yl-4-(4-pyrrolidin-1-ylpiperidin-1-yl)-6-(trifluoromethyl)pyrimidine
CID 133318191

Frequently Asked Questions

What is the IUPAC name of (3-chlorophenyl)-[4-[2-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methanone?
The IUPAC name of (3-chlorophenyl)-[4-[2-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methanone (CID 133329963) is (3-chlorophenyl)-[4-[2-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methanone.
What is the SMILES notation for (3-chlorophenyl)-[4-[2-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methanone?
The canonical SMILES for (3-chlorophenyl)-[4-[2-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methanone is O=C(c1cccc(Cl)c1)N1CCN(c2cc(C(F)(F)F)nc(-c3ccncc3)n2)CC1.
What is the InChIKey of (3-chlorophenyl)-[4-[2-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methanone?
The InChIKey is NIDYLNFDGXSKJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClF3N5O/c22-16-3-1-2-15(12-16)20(31)30-10-8-29(9-11-30)18-13-17(21(23,24)25)27-19(28-18)14-4-6-26-7-5-14/h1-7,12-13H,8-11H2.
What are the key properties of (3-chlorophenyl)-[4-[2-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methanone?
(3-chlorophenyl)-[4-[2-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methanone has a molecular weight of 447.85 g/mol, XLogP of 4.17, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chlorophenyl)-[4-[2-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methanone is sourced from PubChem (CID 133329963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).