(2S)-2-(4-chlorophenyl)-2-pyridin-3-yl-1-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone

C24H21ClF3N3O — CID 71720882

IUPAC(2S)-2-(4-chlorophenyl)-2-pyridin-3-yl-1-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
SMILESO=C([C@@H](c1ccc(Cl)cc1)c1cccnc1)N1CCN(c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C24H21ClF3N3O/c25-20-7-3-17(4-8-20)22(18-2-1-11-29-16-18)23(32)31-14-12-30(13-15-31)21-9-5-19(6-10-21)24(26,27)28/h1-11,16,22H,12-15H2/t22-/m0/s1
InChIKeyOJFZYAQGMWSUID-QFIPXVFZSA-N
MW459.90 g/mol
LogP5.23
Rot. Bonds4

About (2S)-2-(4-chlorophenyl)-2-pyridin-3-yl-1-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone

(2S)-2-(4-chlorophenyl)-2-pyridin-3-yl-1-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone (PubChem CID 71720882) has the molecular formula C24H21ClF3N3O and a molecular weight of 459.90 g/mol. Its IUPAC name is (2S)-2-(4-chlorophenyl)-2-pyridin-3-yl-1-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name(2S)-2-(4-chlorophenyl)-2-pyridin-3-yl-1-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
PubChem CID71720882
Molecular FormulaC24H21ClF3N3O
Molecular Weight459.90 g/mol
Exact Mass459.13
IUPAC Name(2S)-2-(4-chlorophenyl)-2-pyridin-3-yl-1-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
SMILESO=C([C@@H](c1ccc(Cl)cc1)c1cccnc1)N1CCN(c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C24H21ClF3N3O/c25-20-7-3-17(4-8-20)22(18-2-1-11-29-16-18)23(32)31-14-12-30(13-15-31)21-9-5-19(6-10-21)24(26,27)28/h1-11,16,22H,12-15H2/t22-/m0/s1
InChIKeyOJFZYAQGMWSUID-QFIPXVFZSA-N
XLogP5.23
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.90
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-(3,4-difluorophenyl)piperazin-1-yl]-2,2-diphenylethanone
CID 113081358
2-[4-(4-chlorophenyl)piperazin-1-yl]-1-pyridin-3-ylethanol
CID 3044996
(2R)-2-amino-1-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one
CID 97341723
1-[4-[5-(4-chlorophenyl)pyrimidin-2-yl]piperazin-1-yl]-2,2-diphenylethanone
CID 5065522
2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(4-chlorophenyl)piperazin-1-yl]-2-phenylethanone
CID 21071093
2-[4-(2,2-diphenylacetyl)piperazin-1-yl]-2-pyridin-3-ylpropanenitrile
CID 10092996
1-[4-(4-chlorobenzoyl)piperazin-1-yl]-2,2-diphenylethanone
CID 108533859
1-(4-chlorophenyl)-2-phenyl-2-[4-(trifluoromethyl)phenyl]ethanone
CID 118130022
2-bromo-1-[4-(4-chlorophenyl)piperazin-1-yl]propan-1-one
CID 15786018
1-[4-(4-chlorophenyl)piperazin-1-yl]-3-methyl-2-sulfanylbutan-1-one
CID 107022223
2-hydroxy-2-phenyl-1-(4-pyridin-4-ylpiperazin-1-yl)ethanone
CID 110879969
2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(4-chlorophenyl)piperazin-1-yl]propan-1-one
CID 110281475

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-chlorophenyl)-2-pyridin-3-yl-1-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone?
The IUPAC name of (2S)-2-(4-chlorophenyl)-2-pyridin-3-yl-1-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone (CID 71720882) is (2S)-2-(4-chlorophenyl)-2-pyridin-3-yl-1-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone.
What is the SMILES notation for (2S)-2-(4-chlorophenyl)-2-pyridin-3-yl-1-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone?
The canonical SMILES for (2S)-2-(4-chlorophenyl)-2-pyridin-3-yl-1-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone is O=C([C@@H](c1ccc(Cl)cc1)c1cccnc1)N1CCN(c2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of (2S)-2-(4-chlorophenyl)-2-pyridin-3-yl-1-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone?
The InChIKey is OJFZYAQGMWSUID-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H21ClF3N3O/c25-20-7-3-17(4-8-20)22(18-2-1-11-29-16-18)23(32)31-14-12-30(13-15-31)21-9-5-19(6-10-21)24(26,27)28/h1-11,16,22H,12-15H2/t22-/m0/s1.
What are the key properties of (2S)-2-(4-chlorophenyl)-2-pyridin-3-yl-1-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone?
(2S)-2-(4-chlorophenyl)-2-pyridin-3-yl-1-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone has a molecular weight of 459.90 g/mol, XLogP of 5.23, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-chlorophenyl)-2-pyridin-3-yl-1-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 71720882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).