(5-chloro-2-fluorophenyl)-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]methanone

C21H18ClFN4O — CID 56527948

IUPAC(5-chloro-2-fluorophenyl)-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]methanone
SMILESO=C(c1cc(Cl)ccc1F)N1CCN(c2ccnc(-c3ccccc3)n2)CC1
InChIInChI=1S/C21H18ClFN4O/c22-16-6-7-18(23)17(14-16)21(28)27-12-10-26(11-13-27)19-8-9-24-20(25-19)15-4-2-1-3-5-15/h1-9,14H,10-13H2
InChIKeyFMZATJQSKQIQIG-UHFFFAOYSA-N
MW396.85 g/mol
LogP3.90
Rot. Bonds3

About (5-chloro-2-fluorophenyl)-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]methanone

(5-chloro-2-fluorophenyl)-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]methanone (PubChem CID 56527948) has the molecular formula C21H18ClFN4O and a molecular weight of 396.85 g/mol. Its IUPAC name is (5-chloro-2-fluorophenyl)-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(5-chloro-2-fluorophenyl)-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]methanone
PubChem CID56527948
Molecular FormulaC21H18ClFN4O
Molecular Weight396.85 g/mol
Exact Mass396.12
IUPAC Name(5-chloro-2-fluorophenyl)-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]methanone
SMILESO=C(c1cc(Cl)ccc1F)N1CCN(c2ccnc(-c3ccccc3)n2)CC1
InChIInChI=1S/C21H18ClFN4O/c22-16-6-7-18(23)17(14-16)21(28)27-12-10-26(11-13-27)19-8-9-24-20(25-19)15-4-2-1-3-5-15/h1-9,14H,10-13H2
InChIKeyFMZATJQSKQIQIG-UHFFFAOYSA-N
XLogP3.90
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.85
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2-chloro-4,5-difluorophenyl)-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 56537354
(5-chloro-1-benzofuran-2-yl)-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 56537516
(E)-3-(4-chlorophenyl)-1-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]prop-2-en-1-one
CID 56537399
2-(2-chloro-6-fluorophenyl)-1-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]ethanone
CID 56537530
(2,7-dimethylquinolin-3-yl)-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 56537200
[4-(5-chloro-2-fluorobenzoyl)-1,4-diazepan-1-yl]-phenylmethanone
CID 36615888
3-(3-chlorophenoxy)-1-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]propan-1-one
CID 56537192
2-(2-chlorophenyl)-1-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]ethanone
CID 56528341
2,3-dihydro-1,4-benzodioxin-6-yl-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 56537119
(2,5-dichlorophenyl)-(4-quinoxalin-2-ylpiperazin-1-yl)methanone
CID 108741335
[1-(4-fluorophenyl)cyclopropyl]-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 56537107
[4-(ethylsulfanylmethyl)phenyl]-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 56537305

Frequently Asked Questions

What is the IUPAC name of (5-chloro-2-fluorophenyl)-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]methanone?
The IUPAC name of (5-chloro-2-fluorophenyl)-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]methanone (CID 56527948) is (5-chloro-2-fluorophenyl)-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]methanone.
What is the SMILES notation for (5-chloro-2-fluorophenyl)-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]methanone?
The canonical SMILES for (5-chloro-2-fluorophenyl)-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]methanone is O=C(c1cc(Cl)ccc1F)N1CCN(c2ccnc(-c3ccccc3)n2)CC1.
What is the InChIKey of (5-chloro-2-fluorophenyl)-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]methanone?
The InChIKey is FMZATJQSKQIQIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClFN4O/c22-16-6-7-18(23)17(14-16)21(28)27-12-10-26(11-13-27)19-8-9-24-20(25-19)15-4-2-1-3-5-15/h1-9,14H,10-13H2.
What are the key properties of (5-chloro-2-fluorophenyl)-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]methanone?
(5-chloro-2-fluorophenyl)-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]methanone has a molecular weight of 396.85 g/mol, XLogP of 3.90, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-2-fluorophenyl)-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]methanone is sourced from PubChem (CID 56527948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).