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

C22H23F3N2OS — CID 137436729

IUPAC[4-[2-methyl-5-(trifluoromethyl)phenyl]piperazin-1-yl]-[(1S)-2-(4-sulfanylphenyl)cyclopropyl]methanone
SMILESCc1ccc(C(F)(F)F)cc1N1CCN(C(=O)[C@H]2CC2c2ccc(S)cc2)CC1
InChIInChI=1S/C22H23F3N2OS/c1-14-2-5-16(22(23,24)25)12-20(14)26-8-10-27(11-9-26)21(28)19-13-18(19)15-3-6-17(29)7-4-15/h2-7,12,18-19,29H,8-11,13H2,1H3/t18?,19-/m0/s1
InChIKeyBYXTYYITJAPBTH-GGYWPGCISA-N
MW420.50 g/mol
LogP4.75
Rot. Bonds3

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

[4-[2-methyl-5-(trifluoromethyl)phenyl]piperazin-1-yl]-[(1S)-2-(4-sulfanylphenyl)cyclopropyl]methanone (PubChem CID 137436729) has the molecular formula C22H23F3N2OS and a molecular weight of 420.50 g/mol. Its IUPAC name is [4-[2-methyl-5-(trifluoromethyl)phenyl]piperazin-1-yl]-[(1S)-2-(4-sulfanylphenyl)cyclopropyl]methanone.

Molecular Properties

Compound Name[4-[2-methyl-5-(trifluoromethyl)phenyl]piperazin-1-yl]-[(1S)-2-(4-sulfanylphenyl)cyclopropyl]methanone
PubChem CID137436729
Molecular FormulaC22H23F3N2OS
Molecular Weight420.50 g/mol
Exact Mass420.15
IUPAC Name[4-[2-methyl-5-(trifluoromethyl)phenyl]piperazin-1-yl]-[(1S)-2-(4-sulfanylphenyl)cyclopropyl]methanone
SMILESCc1ccc(C(F)(F)F)cc1N1CCN(C(=O)[C@H]2CC2c2ccc(S)cc2)CC1
InChIInChI=1S/C22H23F3N2OS/c1-14-2-5-16(22(23,24)25)12-20(14)26-8-10-27(11-9-26)21(28)19-13-18(19)15-3-6-17(29)7-4-15/h2-7,12,18-19,29H,8-11,13H2,1H3/t18?,19-/m0/s1
InChIKeyBYXTYYITJAPBTH-GGYWPGCISA-N
XLogP4.75
TPSA23.55 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.50
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

[4-[2-methyl-5-(trifluoromethyl)phenyl]piperazin-1-yl]-[2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone
CID 130454988
[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-[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-bromo-2-[4-[(1S,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]piperazin-1-yl]benzonitrile
CID 130471040
[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
1-[3-fluoro-4-[4-[2-(4-fluorophenyl)cyclopropanecarbonyl]piperazin-1-yl]phenyl]ethanone
CID 51292338
[4-(oxan-4-yl)piperazin-1-yl]-[(2R)-2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone
CID 137436694
1-methyl-4-[2-methyl-5-(trifluoromethyl)phenyl]piperazine
CID 70812559

Frequently Asked Questions

What is the IUPAC name of [4-[2-methyl-5-(trifluoromethyl)phenyl]piperazin-1-yl]-[(1S)-2-(4-sulfanylphenyl)cyclopropyl]methanone?
The IUPAC name of [4-[2-methyl-5-(trifluoromethyl)phenyl]piperazin-1-yl]-[(1S)-2-(4-sulfanylphenyl)cyclopropyl]methanone (CID 137436729) is [4-[2-methyl-5-(trifluoromethyl)phenyl]piperazin-1-yl]-[(1S)-2-(4-sulfanylphenyl)cyclopropyl]methanone.
What is the SMILES notation for [4-[2-methyl-5-(trifluoromethyl)phenyl]piperazin-1-yl]-[(1S)-2-(4-sulfanylphenyl)cyclopropyl]methanone?
The canonical SMILES for [4-[2-methyl-5-(trifluoromethyl)phenyl]piperazin-1-yl]-[(1S)-2-(4-sulfanylphenyl)cyclopropyl]methanone is Cc1ccc(C(F)(F)F)cc1N1CCN(C(=O)[C@H]2CC2c2ccc(S)cc2)CC1.
What is the InChIKey of [4-[2-methyl-5-(trifluoromethyl)phenyl]piperazin-1-yl]-[(1S)-2-(4-sulfanylphenyl)cyclopropyl]methanone?
The InChIKey is BYXTYYITJAPBTH-GGYWPGCISA-N. The full InChI is InChI=1S/C22H23F3N2OS/c1-14-2-5-16(22(23,24)25)12-20(14)26-8-10-27(11-9-26)21(28)19-13-18(19)15-3-6-17(29)7-4-15/h2-7,12,18-19,29H,8-11,13H2,1H3/t18?,19-/m0/s1.
What are the key properties of [4-[2-methyl-5-(trifluoromethyl)phenyl]piperazin-1-yl]-[(1S)-2-(4-sulfanylphenyl)cyclopropyl]methanone?
[4-[2-methyl-5-(trifluoromethyl)phenyl]piperazin-1-yl]-[(1S)-2-(4-sulfanylphenyl)cyclopropyl]methanone has a molecular weight of 420.50 g/mol, XLogP of 4.75, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-methyl-5-(trifluoromethyl)phenyl]piperazin-1-yl]-[(1S)-2-(4-sulfanylphenyl)cyclopropyl]methanone is sourced from PubChem (CID 137436729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).