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

C21H17ClF2N4O — CID 56537354

IUPAC(2-chloro-4,5-difluorophenyl)-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]methanone
SMILESO=C(c1cc(F)c(F)cc1Cl)N1CCN(c2ccnc(-c3ccccc3)n2)CC1
InChIInChI=1S/C21H17ClF2N4O/c22-16-13-18(24)17(23)12-15(16)21(29)28-10-8-27(9-11-28)19-6-7-25-20(26-19)14-4-2-1-3-5-14/h1-7,12-13H,8-11H2
InChIKeyORIZUNAUDNZAHD-UHFFFAOYSA-N
MW414.84 g/mol
LogP4.04
Rot. Bonds3

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

(2-chloro-4,5-difluorophenyl)-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]methanone (PubChem CID 56537354) has the molecular formula C21H17ClF2N4O and a molecular weight of 414.84 g/mol. Its IUPAC name is (2-chloro-4,5-difluorophenyl)-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(2-chloro-4,5-difluorophenyl)-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]methanone
PubChem CID56537354
Molecular FormulaC21H17ClF2N4O
Molecular Weight414.84 g/mol
Exact Mass414.11
IUPAC Name(2-chloro-4,5-difluorophenyl)-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]methanone
SMILESO=C(c1cc(F)c(F)cc1Cl)N1CCN(c2ccnc(-c3ccccc3)n2)CC1
InChIInChI=1S/C21H17ClF2N4O/c22-16-13-18(24)17(23)12-15(16)21(29)28-10-8-27(9-11-28)19-6-7-25-20(26-19)14-4-2-1-3-5-14/h1-7,12-13H,8-11H2
InChIKeyORIZUNAUDNZAHD-UHFFFAOYSA-N
XLogP4.04
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.84
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

(5-chloro-2-fluorophenyl)-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 56527948
2-(2-chloro-6-fluorophenyl)-1-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]ethanone
CID 56537530
(5-chloro-1-benzofuran-2-yl)-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 56537516
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
(2,7-dimethylquinolin-3-yl)-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 56537200
(E)-3-(4-chlorophenyl)-1-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]prop-2-en-1-one
CID 56537399
(7-chloro-3-methyl-1-benzofuran-2-yl)-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 56537491
(2-chloro-4-phenylphenyl)-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 68801528
[1-(4-fluorophenyl)cyclopropyl]-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 56537107
[3-(difluoromethoxy)-4-methoxyphenyl]-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 56537246
[4-[ethyl(methyl)amino]phenyl]-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 56537250

Frequently Asked Questions

What is the IUPAC name of (2-chloro-4,5-difluorophenyl)-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]methanone?
The IUPAC name of (2-chloro-4,5-difluorophenyl)-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]methanone (CID 56537354) is (2-chloro-4,5-difluorophenyl)-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]methanone.
What is the SMILES notation for (2-chloro-4,5-difluorophenyl)-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]methanone?
The canonical SMILES for (2-chloro-4,5-difluorophenyl)-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]methanone is O=C(c1cc(F)c(F)cc1Cl)N1CCN(c2ccnc(-c3ccccc3)n2)CC1.
What is the InChIKey of (2-chloro-4,5-difluorophenyl)-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]methanone?
The InChIKey is ORIZUNAUDNZAHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClF2N4O/c22-16-13-18(24)17(23)12-15(16)21(29)28-10-8-27(9-11-28)19-6-7-25-20(26-19)14-4-2-1-3-5-14/h1-7,12-13H,8-11H2.
What are the key properties of (2-chloro-4,5-difluorophenyl)-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]methanone?
(2-chloro-4,5-difluorophenyl)-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]methanone has a molecular weight of 414.84 g/mol, XLogP of 4.04, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-4,5-difluorophenyl)-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]methanone is sourced from PubChem (CID 56537354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).