1-(cyclohexylmethyl)-2-methyl-5-[2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]acetyl]pyrrole-3-carboxamide

C26H33F3N4O4S — CID 134083273

IUPAC1-(cyclohexylmethyl)-2-methyl-5-[2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]acetyl]pyrrole-3-carboxamide
SMILESCc1c(C(N)=O)cc(C(=O)CN2CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)n1CC1CCCCC1
InChIInChI=1S/C26H33F3N4O4S/c1-18-22(25(30)35)15-23(33(18)16-19-6-3-2-4-7-19)24(34)17-31-10-12-32(13-11-31)38(36,37)21-9-5-8-20(14-21)26(27,28)29/h5,8-9,14-15,19H,2-4,6-7,10-13,16-17H2,1H3,(H2,30,35)
InChIKeyRWKIDBFJBXEERM-UHFFFAOYSA-N
MW554.64 g/mol
LogP3.68
Rot. Bonds8

About 1-(cyclohexylmethyl)-2-methyl-5-[2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]acetyl]pyrrole-3-carboxamide

1-(cyclohexylmethyl)-2-methyl-5-[2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]acetyl]pyrrole-3-carboxamide (PubChem CID 134083273) has the molecular formula C26H33F3N4O4S and a molecular weight of 554.64 g/mol. Its IUPAC name is 1-(cyclohexylmethyl)-2-methyl-5-[2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]acetyl]pyrrole-3-carboxamide.

Molecular Properties

Compound Name1-(cyclohexylmethyl)-2-methyl-5-[2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]acetyl]pyrrole-3-carboxamide
PubChem CID134083273
Molecular FormulaC26H33F3N4O4S
Molecular Weight554.64 g/mol
Exact Mass554.22
IUPAC Name1-(cyclohexylmethyl)-2-methyl-5-[2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]acetyl]pyrrole-3-carboxamide
SMILESCc1c(C(N)=O)cc(C(=O)CN2CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)n1CC1CCCCC1
InChIInChI=1S/C26H33F3N4O4S/c1-18-22(25(30)35)15-23(33(18)16-19-6-3-2-4-7-19)24(34)17-31-10-12-32(13-11-31)38(36,37)21-9-5-8-20(14-21)26(27,28)29/h5,8-9,14-15,19H,2-4,6-7,10-13,16-17H2,1H3,(H2,30,35)
InChIKeyRWKIDBFJBXEERM-UHFFFAOYSA-N
XLogP3.68
TPSA105.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.64
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-(cyclohexylmethyl)-2-methyl-5-[2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]acetyl]pyrrole-3-carboxamide 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

1-(2,5-dimethyl-1H-pyrrol-3-yl)-2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethanone
CID 86917022
5-[2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]acetyl]-2-methyl-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrole-3-carboxamide
CID 134083283
N-propan-2-yl-2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]acetamide
CID 40752351
1-(piperidin-4-ylmethyl)-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine;hydrochloride
CID 119929378
5-[2-[4-(2-cyclohexylacetyl)piperazin-1-yl]acetyl]-2-methyl-1-[[3-(trifluoromethoxy)phenyl]methyl]pyrrole-3-carboxamide
CID 134083175
5-[2-[4-(4-cyanophenyl)sulfonylpiperazin-1-yl]acetyl]-2-methyl-1-[[3-(trifluoromethoxy)phenyl]methyl]pyrrole-3-carboxamide
CID 134083318
N-methyl-N-phenyl-2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]acetamide
CID 27183288
1-(2-chloroprop-2-enyl)-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine
CID 78818186
tert-butyl 2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]acetate
CID 8689315
N-ethyl-2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]acetamide
CID 37307613
2-(4-methylpiperidin-1-yl)-1-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethanone
CID 78822372
4-[[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]benzamide
CID 34686262

Frequently Asked Questions

What is the IUPAC name of 1-(cyclohexylmethyl)-2-methyl-5-[2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]acetyl]pyrrole-3-carboxamide?
The IUPAC name of 1-(cyclohexylmethyl)-2-methyl-5-[2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]acetyl]pyrrole-3-carboxamide (CID 134083273) is 1-(cyclohexylmethyl)-2-methyl-5-[2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]acetyl]pyrrole-3-carboxamide.
What is the SMILES notation for 1-(cyclohexylmethyl)-2-methyl-5-[2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]acetyl]pyrrole-3-carboxamide?
The canonical SMILES for 1-(cyclohexylmethyl)-2-methyl-5-[2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]acetyl]pyrrole-3-carboxamide is Cc1c(C(N)=O)cc(C(=O)CN2CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)n1CC1CCCCC1.
What is the InChIKey of 1-(cyclohexylmethyl)-2-methyl-5-[2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]acetyl]pyrrole-3-carboxamide?
The InChIKey is RWKIDBFJBXEERM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33F3N4O4S/c1-18-22(25(30)35)15-23(33(18)16-19-6-3-2-4-7-19)24(34)17-31-10-12-32(13-11-31)38(36,37)21-9-5-8-20(14-21)26(27,28)29/h5,8-9,14-15,19H,2-4,6-7,10-13,16-17H2,1H3,(H2,30,35).
What are the key properties of 1-(cyclohexylmethyl)-2-methyl-5-[2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]acetyl]pyrrole-3-carboxamide?
1-(cyclohexylmethyl)-2-methyl-5-[2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]acetyl]pyrrole-3-carboxamide has a molecular weight of 554.64 g/mol, XLogP of 3.68, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclohexylmethyl)-2-methyl-5-[2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]acetyl]pyrrole-3-carboxamide is sourced from PubChem (CID 134083273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).