2-[4-[2,5-dimethyl-1-(2-methylphenyl)pyrrole-3-carbonyl]piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide

C27H29F3N4O2 — CID 39760038

IUPAC2-[4-[2,5-dimethyl-1-(2-methylphenyl)pyrrole-3-carbonyl]piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
SMILESCc1ccccc1-n1c(C)cc(C(=O)N2CCN(CC(=O)Nc3ccccc3C(F)(F)F)CC2)c1C
InChIInChI=1S/C27H29F3N4O2/c1-18-8-4-7-11-24(18)34-19(2)16-21(20(34)3)26(36)33-14-12-32(13-15-33)17-25(35)31-23-10-6-5-9-22(23)27(28,29)30/h4-11,16H,12-15,17H2,1-3H3,(H,31,35)
InChIKeyKCJVBOSHTIPTKY-UHFFFAOYSA-N
MW498.55 g/mol
LogP4.82
Rot. Bonds5

About 2-[4-[2,5-dimethyl-1-(2-methylphenyl)pyrrole-3-carbonyl]piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide

2-[4-[2,5-dimethyl-1-(2-methylphenyl)pyrrole-3-carbonyl]piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide (PubChem CID 39760038) has the molecular formula C27H29F3N4O2 and a molecular weight of 498.55 g/mol. Its IUPAC name is 2-[4-[2,5-dimethyl-1-(2-methylphenyl)pyrrole-3-carbonyl]piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[4-[2,5-dimethyl-1-(2-methylphenyl)pyrrole-3-carbonyl]piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
PubChem CID39760038
Molecular FormulaC27H29F3N4O2
Molecular Weight498.55 g/mol
Exact Mass498.22
IUPAC Name2-[4-[2,5-dimethyl-1-(2-methylphenyl)pyrrole-3-carbonyl]piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
SMILESCc1ccccc1-n1c(C)cc(C(=O)N2CCN(CC(=O)Nc3ccccc3C(F)(F)F)CC2)c1C
InChIInChI=1S/C27H29F3N4O2/c1-18-8-4-7-11-24(18)34-19(2)16-21(20(34)3)26(36)33-14-12-32(13-15-33)17-25(35)31-23-10-6-5-9-22(23)27(28,29)30/h4-11,16H,12-15,17H2,1-3H3,(H,31,35)
InChIKeyKCJVBOSHTIPTKY-UHFFFAOYSA-N
XLogP4.82
TPSA57.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.55
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Related Compounds

N-[2-(trifluoromethyl)phenyl]-2-[4-(1,2,5-trimethylpyrrole-3-carbonyl)-1,4-diazepan-1-yl]acetamide
CID 5165836
N-(2,6-dimethylphenyl)-2-[4-[1-(2-fluorophenyl)-2,5-dimethylpyrrole-3-carbonyl]piperazin-1-yl]acetamide
CID 37213673
2-[4-(3,4-dimethylbenzoyl)piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 9429563
2-[4-(4-chloro-2-fluorobenzoyl)piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 27162104
2-[4-(5-bromothiophene-2-carbonyl)-1,4-diazepan-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 74227809
2-[4-[2-(difluoromethylsulfanyl)benzoyl]piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 24641990
2-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 37106094
2-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 27849419
2-[4-(3,4-difluorobenzoyl)piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 30501843
2-[4-[2-(4-methylphenyl)acetyl]piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 9224136
2-[4-(2-methoxyacetyl)piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 9429545
2-(azocan-1-yl)-N-[2-(trifluoromethyl)phenyl]acetamide
CID 8583773

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2,5-dimethyl-1-(2-methylphenyl)pyrrole-3-carbonyl]piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-[4-[2,5-dimethyl-1-(2-methylphenyl)pyrrole-3-carbonyl]piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide (CID 39760038) is 2-[4-[2,5-dimethyl-1-(2-methylphenyl)pyrrole-3-carbonyl]piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-[4-[2,5-dimethyl-1-(2-methylphenyl)pyrrole-3-carbonyl]piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-[4-[2,5-dimethyl-1-(2-methylphenyl)pyrrole-3-carbonyl]piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide is Cc1ccccc1-n1c(C)cc(C(=O)N2CCN(CC(=O)Nc3ccccc3C(F)(F)F)CC2)c1C.
What is the InChIKey of 2-[4-[2,5-dimethyl-1-(2-methylphenyl)pyrrole-3-carbonyl]piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide?
The InChIKey is KCJVBOSHTIPTKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F3N4O2/c1-18-8-4-7-11-24(18)34-19(2)16-21(20(34)3)26(36)33-14-12-32(13-15-33)17-25(35)31-23-10-6-5-9-22(23)27(28,29)30/h4-11,16H,12-15,17H2,1-3H3,(H,31,35).
What are the key properties of 2-[4-[2,5-dimethyl-1-(2-methylphenyl)pyrrole-3-carbonyl]piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide?
2-[4-[2,5-dimethyl-1-(2-methylphenyl)pyrrole-3-carbonyl]piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide has a molecular weight of 498.55 g/mol, XLogP of 4.82, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2,5-dimethyl-1-(2-methylphenyl)pyrrole-3-carbonyl]piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 39760038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).