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

C23H22F6N2O — CID 130454988

IUPAC[4-[2-methyl-5-(trifluoromethyl)phenyl]piperazin-1-yl]-[2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone
SMILESCc1ccc(C(F)(F)F)cc1N1CCN(C(=O)C2CC2c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C23H22F6N2O/c1-14-2-5-17(23(27,28)29)12-20(14)30-8-10-31(11-9-30)21(32)19-13-18(19)15-3-6-16(7-4-15)22(24,25)26/h2-7,12,18-19H,8-11,13H2,1H3
InChIKeyKASZIYZBLLWXFZ-UHFFFAOYSA-N
MW456.43 g/mol
LogP5.48
Rot. Bonds3

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

[4-[2-methyl-5-(trifluoromethyl)phenyl]piperazin-1-yl]-[2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone (PubChem CID 130454988) has the molecular formula C23H22F6N2O and a molecular weight of 456.43 g/mol. Its IUPAC name is [4-[2-methyl-5-(trifluoromethyl)phenyl]piperazin-1-yl]-[2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone.

Molecular Properties

Compound Name[4-[2-methyl-5-(trifluoromethyl)phenyl]piperazin-1-yl]-[2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone
PubChem CID130454988
Molecular FormulaC23H22F6N2O
Molecular Weight456.43 g/mol
Exact Mass456.16
IUPAC Name[4-[2-methyl-5-(trifluoromethyl)phenyl]piperazin-1-yl]-[2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone
SMILESCc1ccc(C(F)(F)F)cc1N1CCN(C(=O)C2CC2c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C23H22F6N2O/c1-14-2-5-17(23(27,28)29)12-20(14)30-8-10-31(11-9-30)21(32)19-13-18(19)15-3-6-16(7-4-15)22(24,25)26/h2-7,12,18-19H,8-11,13H2,1H3
InChIKeyKASZIYZBLLWXFZ-UHFFFAOYSA-N
XLogP5.48
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.43
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

[4-[2-methyl-5-(trifluoromethyl)phenyl]piperazin-1-yl]-[(1S)-2-(4-sulfanylphenyl)cyclopropyl]methanone
CID 137436729
[4-[2-methyl-5-(trifluoromethyl)phenyl]piperazin-1-yl]-[2-[3-(trifluoromethyl)phenyl]cyclopropyl]methanone
CID 130471079
[(1S)-2-(5-methylthiophen-2-yl)cyclopropyl]-[4-[2-methyl-5-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 156514471
[4-(2,5-dimethylphenyl)piperazin-1-yl]-[(1S,2R)-2-(4-methylphenyl)cyclopropyl]methanone
CID 170230570
[4-(2,5-dimethylphenyl)piperazin-1-yl]-[(2R)-2-(4-fluorophenyl)cyclopropyl]methanone
CID 159187569
4-bromo-2-[4-[(1S,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]piperazin-1-yl]benzonitrile
CID 130471040
[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
[4-(oxan-4-yl)piperazin-1-yl]-[(2R)-2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone
CID 137436694
[4-[5-chloro-2-(trifluoromethyl)phenyl]piperazin-1-yl]-[2-(4-fluorophenyl)cyclopropyl]methanone
CID 137436681
[4-(2-methylphenyl)piperazin-1-yl]-[4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methanone
CID 42825253
[(3S)-3-aminopyrrolidin-1-yl]-[(1S,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone
CID 124698676
[(3S)-3-aminopyrrolidin-1-yl]-[(1R,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone
CID 124702790

Frequently Asked Questions

What is the IUPAC name of [4-[2-methyl-5-(trifluoromethyl)phenyl]piperazin-1-yl]-[2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone?
The IUPAC name of [4-[2-methyl-5-(trifluoromethyl)phenyl]piperazin-1-yl]-[2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone (CID 130454988) is [4-[2-methyl-5-(trifluoromethyl)phenyl]piperazin-1-yl]-[2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone.
What is the SMILES notation for [4-[2-methyl-5-(trifluoromethyl)phenyl]piperazin-1-yl]-[2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone?
The canonical SMILES for [4-[2-methyl-5-(trifluoromethyl)phenyl]piperazin-1-yl]-[2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone is Cc1ccc(C(F)(F)F)cc1N1CCN(C(=O)C2CC2c2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of [4-[2-methyl-5-(trifluoromethyl)phenyl]piperazin-1-yl]-[2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone?
The InChIKey is KASZIYZBLLWXFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F6N2O/c1-14-2-5-17(23(27,28)29)12-20(14)30-8-10-31(11-9-30)21(32)19-13-18(19)15-3-6-16(7-4-15)22(24,25)26/h2-7,12,18-19H,8-11,13H2,1H3.
What are the key properties of [4-[2-methyl-5-(trifluoromethyl)phenyl]piperazin-1-yl]-[2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone?
[4-[2-methyl-5-(trifluoromethyl)phenyl]piperazin-1-yl]-[2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone has a molecular weight of 456.43 g/mol, XLogP of 5.48, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-methyl-5-(trifluoromethyl)phenyl]piperazin-1-yl]-[2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone is sourced from PubChem (CID 130454988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).