(2-chloro-4-fluorophenyl)-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methanone

C16H13ClF4N4O — CID 91892338

IUPAC(2-chloro-4-fluorophenyl)-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methanone
SMILESO=C(c1ccc(F)cc1Cl)N1CCN(c2cc(C(F)(F)F)ncn2)CC1
InChIInChI=1S/C16H13ClF4N4O/c17-12-7-10(18)1-2-11(12)15(26)25-5-3-24(4-6-25)14-8-13(16(19,20)21)22-9-23-14/h1-2,7-9H,3-6H2
InChIKeySZFRIYSEFWXIIZ-UHFFFAOYSA-N
MW388.75 g/mol
LogP3.25
Rot. Bonds2

About (2-chloro-4-fluorophenyl)-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methanone

(2-chloro-4-fluorophenyl)-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methanone (PubChem CID 91892338) has the molecular formula C16H13ClF4N4O and a molecular weight of 388.75 g/mol. Its IUPAC name is (2-chloro-4-fluorophenyl)-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(2-chloro-4-fluorophenyl)-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methanone
PubChem CID91892338
Molecular FormulaC16H13ClF4N4O
Molecular Weight388.75 g/mol
Exact Mass388.07
IUPAC Name(2-chloro-4-fluorophenyl)-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methanone
SMILESO=C(c1ccc(F)cc1Cl)N1CCN(c2cc(C(F)(F)F)ncn2)CC1
InChIInChI=1S/C16H13ClF4N4O/c17-12-7-10(18)1-2-11(12)15(26)25-5-3-24(4-6-25)14-8-13(16(19,20)21)22-9-23-14/h1-2,7-9H,3-6H2
InChIKeySZFRIYSEFWXIIZ-UHFFFAOYSA-N
XLogP3.25
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.75
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(4-chlorophenyl)-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 91892346
(2-chloro-4-fluorophenyl)-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone
CID 46628408
(2,3-dimethoxyphenyl)-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 91892334
(2-chloro-4-fluorophenyl)-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 46797435
2-(2-chloro-6-fluorophenyl)-1-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 91631571
(2-methylpyrazol-3-yl)-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 91631552
(2-chloro-4-fluorophenyl)-[4-(5-phenyl-1H-pyrazol-3-yl)piperazin-1-yl]methanone
CID 91904740
2,1,3-benzothiadiazol-5-yl-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 119102259
(2-chloro-4-fluorophenyl)-[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]methanone
CID 133469270
(2-chloro-4-fluorophenyl)-[4-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)piperazin-1-yl]methanone
CID 121031867
(2-chloro-4-fluorophenyl)-[4-[5-(5-methyl-1,2,4-oxadiazol-3-yl)-2-pyridinyl]piperazin-1-yl]methanone
CID 90491256
tert-butyl 4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazine-1-carboxylate
CID 70812514

Frequently Asked Questions

What is the IUPAC name of (2-chloro-4-fluorophenyl)-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methanone?
The IUPAC name of (2-chloro-4-fluorophenyl)-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methanone (CID 91892338) is (2-chloro-4-fluorophenyl)-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methanone.
What is the SMILES notation for (2-chloro-4-fluorophenyl)-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methanone?
The canonical SMILES for (2-chloro-4-fluorophenyl)-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methanone is O=C(c1ccc(F)cc1Cl)N1CCN(c2cc(C(F)(F)F)ncn2)CC1.
What is the InChIKey of (2-chloro-4-fluorophenyl)-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methanone?
The InChIKey is SZFRIYSEFWXIIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClF4N4O/c17-12-7-10(18)1-2-11(12)15(26)25-5-3-24(4-6-25)14-8-13(16(19,20)21)22-9-23-14/h1-2,7-9H,3-6H2.
What are the key properties of (2-chloro-4-fluorophenyl)-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methanone?
(2-chloro-4-fluorophenyl)-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methanone has a molecular weight of 388.75 g/mol, XLogP of 3.25, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-4-fluorophenyl)-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methanone is sourced from PubChem (CID 91892338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).