[4-[5-chloro-2-(trifluoromethyl)phenyl]piperazin-1-yl]-[2-(4-fluorophenyl)cyclopropyl]methanone

C21H19ClF4N2O — CID 137436681

IUPAC[4-[5-chloro-2-(trifluoromethyl)phenyl]piperazin-1-yl]-[2-(4-fluorophenyl)cyclopropyl]methanone
SMILESO=C(C1CC1c1ccc(F)cc1)N1CCN(c2cc(Cl)ccc2C(F)(F)F)CC1
InChIInChI=1S/C21H19ClF4N2O/c22-14-3-6-18(21(24,25)26)19(11-14)27-7-9-28(10-8-27)20(29)17-12-16(17)13-1-4-15(23)5-2-13/h1-6,11,16-17H,7-10,12H2
InChIKeyCTWMSQIXAUAEGK-UHFFFAOYSA-N
MW426.84 g/mol
LogP4.95
Rot. Bonds3

About [4-[5-chloro-2-(trifluoromethyl)phenyl]piperazin-1-yl]-[2-(4-fluorophenyl)cyclopropyl]methanone

[4-[5-chloro-2-(trifluoromethyl)phenyl]piperazin-1-yl]-[2-(4-fluorophenyl)cyclopropyl]methanone (PubChem CID 137436681) has the molecular formula C21H19ClF4N2O and a molecular weight of 426.84 g/mol. Its IUPAC name is [4-[5-chloro-2-(trifluoromethyl)phenyl]piperazin-1-yl]-[2-(4-fluorophenyl)cyclopropyl]methanone.

Molecular Properties

Compound Name[4-[5-chloro-2-(trifluoromethyl)phenyl]piperazin-1-yl]-[2-(4-fluorophenyl)cyclopropyl]methanone
PubChem CID137436681
Molecular FormulaC21H19ClF4N2O
Molecular Weight426.84 g/mol
Exact Mass426.11
IUPAC Name[4-[5-chloro-2-(trifluoromethyl)phenyl]piperazin-1-yl]-[2-(4-fluorophenyl)cyclopropyl]methanone
SMILESO=C(C1CC1c1ccc(F)cc1)N1CCN(c2cc(Cl)ccc2C(F)(F)F)CC1
InChIInChI=1S/C21H19ClF4N2O/c22-14-3-6-18(21(24,25)26)19(11-14)27-7-9-28(10-8-27)20(29)17-12-16(17)13-1-4-15(23)5-2-13/h1-6,11,16-17H,7-10,12H2
InChIKeyCTWMSQIXAUAEGK-UHFFFAOYSA-N
XLogP4.95
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.84
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

[4-(2,5-dimethylphenyl)piperazin-1-yl]-[(2R)-2-(4-fluorophenyl)cyclopropyl]methanone
CID 159187569
[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[(3S,4R)-4-(4-fluorophenyl)piperidin-3-yl]methanone;hydrochloride
CID 68729570
[4-[2,5-bis(trifluoromethyl)phenyl]piperazin-1-yl]-[(1R,2S)-2-(4-methylphenyl)cyclopropyl]methanone;[4-[5-chloro-2-(trifluoromethyl)phenyl]piperazin-1-yl]-[(1R,2S)-2-(3-methylphenyl)cyclopropyl]methanone;[(1R,2S)-2-(3-methylphenyl)cyclopropyl]-[4-[2-methyl-5-(trifluoromethyl)phenyl]piperazin-1-yl]methanone;[(1S,2R)-2-(4-methylphenyl)cyclopropyl]-[4-[2-methyl-5-(trifluoromethyl)phenyl]piperazin-1-yl]methanone;[(1R,2S)-2-(6-methyl-3-pyridinyl)cyclopropyl]-[4-[2-methyl-5-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 159946785
1-[3-fluoro-4-[4-[2-(4-fluorophenyl)cyclopropanecarbonyl]piperazin-1-yl]phenyl]ethanone
CID 51292338
[2-(4-chlorophenyl)cyclopropyl]-[4-(4-chlorophenyl)piperazin-1-yl]methanone
CID 18613656
[2-(4-fluorophenyl)cyclopropyl]-[4-(2-nitrophenyl)piperazin-1-yl]methanone
CID 51291999
[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[(1S,2R)-1,2-dideuterio-2-(4-fluorophenyl)cyclopropyl]methanone;[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[(1R,2S)-1,2-dideuterio-2-(4-fluorophenyl)cyclopropyl]methanone
CID 161376797
[(3aS,6aR)-2-(2,5-dimethylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[(1R,2S)-2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone;[4-[2-chloro-5-(trifluoromethyl)phenyl]piperazin-1-yl]-[(1S,2R)-2-(4-methylphenyl)cyclopropyl]methanone;[4-[5-chloro-2-(trifluoromethyl)phenyl]piperazin-1-yl]-[(1S,2R)-2-(4-methylphenyl)cyclopropyl]methanone;[4-[5-chloro-2-(trifluoromethyl)phenyl]piperazin-1-yl]-[(1R,2S)-2-[4-(pentafluoro-λ6-sulfanyl)phenyl]cyclopropyl]methanone;[4-(2,5-dimethylphenyl)piperazin-1-yl]-[(1S,2S)-2-(4-fluorophenyl)-1-(trifluoromethyl)cyclopropyl]methanone
CID 158090661
[4-[2-methyl-5-(trifluoromethyl)phenyl]piperazin-1-yl]-[2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone
CID 130454988
[4-[4-chloro-2-(trifluoromethyl)phenyl]piperazin-1-yl]-cyclopropylmethanone
CID 113080094
[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]-[4-(4-hydroxyphenyl)piperazin-1-yl]methanone
CID 94525636
2-(4-chlorophenoxy)-1-[4-[(1S,2S)-2-(4-fluorophenyl)cyclopropanecarbonyl]piperazin-1-yl]-2-methylpropan-1-one
CID 51896760

Frequently Asked Questions

What is the IUPAC name of [4-[5-chloro-2-(trifluoromethyl)phenyl]piperazin-1-yl]-[2-(4-fluorophenyl)cyclopropyl]methanone?
The IUPAC name of [4-[5-chloro-2-(trifluoromethyl)phenyl]piperazin-1-yl]-[2-(4-fluorophenyl)cyclopropyl]methanone (CID 137436681) is [4-[5-chloro-2-(trifluoromethyl)phenyl]piperazin-1-yl]-[2-(4-fluorophenyl)cyclopropyl]methanone.
What is the SMILES notation for [4-[5-chloro-2-(trifluoromethyl)phenyl]piperazin-1-yl]-[2-(4-fluorophenyl)cyclopropyl]methanone?
The canonical SMILES for [4-[5-chloro-2-(trifluoromethyl)phenyl]piperazin-1-yl]-[2-(4-fluorophenyl)cyclopropyl]methanone is O=C(C1CC1c1ccc(F)cc1)N1CCN(c2cc(Cl)ccc2C(F)(F)F)CC1.
What is the InChIKey of [4-[5-chloro-2-(trifluoromethyl)phenyl]piperazin-1-yl]-[2-(4-fluorophenyl)cyclopropyl]methanone?
The InChIKey is CTWMSQIXAUAEGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClF4N2O/c22-14-3-6-18(21(24,25)26)19(11-14)27-7-9-28(10-8-27)20(29)17-12-16(17)13-1-4-15(23)5-2-13/h1-6,11,16-17H,7-10,12H2.
What are the key properties of [4-[5-chloro-2-(trifluoromethyl)phenyl]piperazin-1-yl]-[2-(4-fluorophenyl)cyclopropyl]methanone?
[4-[5-chloro-2-(trifluoromethyl)phenyl]piperazin-1-yl]-[2-(4-fluorophenyl)cyclopropyl]methanone has a molecular weight of 426.84 g/mol, XLogP of 4.95, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-chloro-2-(trifluoromethyl)phenyl]piperazin-1-yl]-[2-(4-fluorophenyl)cyclopropyl]methanone is sourced from PubChem (CID 137436681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).