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

C21H23F3N2OS — CID 156514471

IUPAC[(1S)-2-(5-methylthiophen-2-yl)cyclopropyl]-[4-[2-methyl-5-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
SMILESCc1ccc(C2C[C@@H]2C(=O)N2CCN(c3cc(C(F)(F)F)ccc3C)CC2)s1
InChIInChI=1S/C21H23F3N2OS/c1-13-3-5-15(21(22,23)24)11-18(13)25-7-9-26(10-8-25)20(27)17-12-16(17)19-6-4-14(2)28-19/h3-6,11,16-17H,7-10,12H2,1-2H3/t16?,17-/m0/s1
InChIKeyBPBIUPZTBIEAJB-DJNXLDHESA-N
MW408.49 g/mol
LogP4.84
Rot. Bonds3

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

[(1S)-2-(5-methylthiophen-2-yl)cyclopropyl]-[4-[2-methyl-5-(trifluoromethyl)phenyl]piperazin-1-yl]methanone (PubChem CID 156514471) has the molecular formula C21H23F3N2OS and a molecular weight of 408.49 g/mol. Its IUPAC name is [(1S)-2-(5-methylthiophen-2-yl)cyclopropyl]-[4-[2-methyl-5-(trifluoromethyl)phenyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[(1S)-2-(5-methylthiophen-2-yl)cyclopropyl]-[4-[2-methyl-5-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
PubChem CID156514471
Molecular FormulaC21H23F3N2OS
Molecular Weight408.49 g/mol
Exact Mass408.15
IUPAC Name[(1S)-2-(5-methylthiophen-2-yl)cyclopropyl]-[4-[2-methyl-5-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
SMILESCc1ccc(C2C[C@@H]2C(=O)N2CCN(c3cc(C(F)(F)F)ccc3C)CC2)s1
InChIInChI=1S/C21H23F3N2OS/c1-13-3-5-15(21(22,23)24)11-18(13)25-7-9-26(10-8-25)20(27)17-12-16(17)19-6-4-14(2)28-19/h3-6,11,16-17H,7-10,12H2,1-2H3/t16?,17-/m0/s1
InChIKeyBPBIUPZTBIEAJB-DJNXLDHESA-N
XLogP4.84
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.49
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [(1S)-2-(5-methylthiophen-2-yl)cyclopropyl]-[4-[2-methyl-5-(trifluoromethyl)phenyl]piperazin-1-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
[4-[2-methyl-5-(trifluoromethyl)phenyl]piperazin-1-yl]-[(1S)-2-(4-sulfanylphenyl)cyclopropyl]methanone
CID 137436729
3-(5-methylthiophen-2-yl)-1-[4-[2-methyl-5-(trifluoromethyl)phenyl]piperazin-1-yl]prop-2-yn-1-one
CID 130455005
[4-(2,5-dimethylphenyl)piperazin-1-yl]-[(1S,2R)-2-(4-methylphenyl)cyclopropyl]methanone
CID 170230570
cis-(1S,2R)-N-methyl-2-(5-methylthiophen-2-yl)-N-[1-[(1S,2R)-2-(5-methylthiophen-2-yl)cyclopropanecarbonyl]piperidin-4-yl]cyclopropane-1-carboxamide
CID 124860150
[4-(2,5-dimethylphenyl)piperazin-1-yl]-[(2R)-2-(4-fluorophenyl)cyclopropyl]methanone
CID 159187569
[4-[(1R,2S)-2-hydroxycyclopentyl]piperazin-1-yl]-[(1S,2R)-2-(5-methylthiophen-2-yl)cyclopropyl]methanone
CID 95759192
1-methyl-4-[2-methyl-5-(trifluoromethyl)phenyl]piperazine
CID 70812559
[4-(2-methylphenyl)piperazin-1-yl]-[4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methanone
CID 42825253
[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
N-cyclopropyl-1-[(1R,2S)-2-(5-methylthiophen-2-yl)cyclopropanecarbonyl]piperidine-4-carboxamide
CID 95282747

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-(5-methylthiophen-2-yl)cyclopropyl]-[4-[2-methyl-5-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?
The IUPAC name of [(1S)-2-(5-methylthiophen-2-yl)cyclopropyl]-[4-[2-methyl-5-(trifluoromethyl)phenyl]piperazin-1-yl]methanone (CID 156514471) is [(1S)-2-(5-methylthiophen-2-yl)cyclopropyl]-[4-[2-methyl-5-(trifluoromethyl)phenyl]piperazin-1-yl]methanone.
What is the SMILES notation for [(1S)-2-(5-methylthiophen-2-yl)cyclopropyl]-[4-[2-methyl-5-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?
The canonical SMILES for [(1S)-2-(5-methylthiophen-2-yl)cyclopropyl]-[4-[2-methyl-5-(trifluoromethyl)phenyl]piperazin-1-yl]methanone is Cc1ccc(C2C[C@@H]2C(=O)N2CCN(c3cc(C(F)(F)F)ccc3C)CC2)s1.
What is the InChIKey of [(1S)-2-(5-methylthiophen-2-yl)cyclopropyl]-[4-[2-methyl-5-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?
The InChIKey is BPBIUPZTBIEAJB-DJNXLDHESA-N. The full InChI is InChI=1S/C21H23F3N2OS/c1-13-3-5-15(21(22,23)24)11-18(13)25-7-9-26(10-8-25)20(27)17-12-16(17)19-6-4-14(2)28-19/h3-6,11,16-17H,7-10,12H2,1-2H3/t16?,17-/m0/s1.
What are the key properties of [(1S)-2-(5-methylthiophen-2-yl)cyclopropyl]-[4-[2-methyl-5-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?
[(1S)-2-(5-methylthiophen-2-yl)cyclopropyl]-[4-[2-methyl-5-(trifluoromethyl)phenyl]piperazin-1-yl]methanone has a molecular weight of 408.49 g/mol, XLogP of 4.84, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-(5-methylthiophen-2-yl)cyclopropyl]-[4-[2-methyl-5-(trifluoromethyl)phenyl]piperazin-1-yl]methanone is sourced from PubChem (CID 156514471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).