5-[[4-(6-methylpyridine-2-carbonyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide

C25H25F3N4O3S — CID 118112604

IUPAC5-[[4-(6-methylpyridine-2-carbonyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide
SMILESCc1cccc(C(=O)N2CCN(Cc3ccc(C(=O)NCc4ccccc4OC(F)(F)F)s3)CC2)n1
InChIInChI=1S/C25H25F3N4O3S/c1-17-5-4-7-20(30-17)24(34)32-13-11-31(12-14-32)16-19-9-10-22(36-19)23(33)29-15-18-6-2-3-8-21(18)35-25(26,27)28/h2-10H,11-16H2,1H3,(H,29,33)
InChIKeyVBVBKYSDQYKXCU-UHFFFAOYSA-N
MW518.56 g/mol
LogP4.24
Rot. Bonds7

About 5-[[4-(6-methylpyridine-2-carbonyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide

5-[[4-(6-methylpyridine-2-carbonyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide (PubChem CID 118112604) has the molecular formula C25H25F3N4O3S and a molecular weight of 518.56 g/mol. Its IUPAC name is 5-[[4-(6-methylpyridine-2-carbonyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-[[4-(6-methylpyridine-2-carbonyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide
PubChem CID118112604
Molecular FormulaC25H25F3N4O3S
Molecular Weight518.56 g/mol
Exact Mass518.16
IUPAC Name5-[[4-(6-methylpyridine-2-carbonyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide
SMILESCc1cccc(C(=O)N2CCN(Cc3ccc(C(=O)NCc4ccccc4OC(F)(F)F)s3)CC2)n1
InChIInChI=1S/C25H25F3N4O3S/c1-17-5-4-7-20(30-17)24(34)32-13-11-31(12-14-32)16-19-9-10-22(36-19)23(33)29-15-18-6-2-3-8-21(18)35-25(26,27)28/h2-10H,11-16H2,1H3,(H,29,33)
InChIKeyVBVBKYSDQYKXCU-UHFFFAOYSA-N
XLogP4.24
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.56
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-[[4-(6-methylpyridine-2-carbonyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[[4-(6-methylpyridine-2-carbonyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide?
The IUPAC name of 5-[[4-(6-methylpyridine-2-carbonyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide (CID 118112604) is 5-[[4-(6-methylpyridine-2-carbonyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide.
What is the SMILES notation for 5-[[4-(6-methylpyridine-2-carbonyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide?
The canonical SMILES for 5-[[4-(6-methylpyridine-2-carbonyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide is Cc1cccc(C(=O)N2CCN(Cc3ccc(C(=O)NCc4ccccc4OC(F)(F)F)s3)CC2)n1.
What is the InChIKey of 5-[[4-(6-methylpyridine-2-carbonyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide?
The InChIKey is VBVBKYSDQYKXCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F3N4O3S/c1-17-5-4-7-20(30-17)24(34)32-13-11-31(12-14-32)16-19-9-10-22(36-19)23(33)29-15-18-6-2-3-8-21(18)35-25(26,27)28/h2-10H,11-16H2,1H3,(H,29,33).
What are the key properties of 5-[[4-(6-methylpyridine-2-carbonyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide?
5-[[4-(6-methylpyridine-2-carbonyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide has a molecular weight of 518.56 g/mol, XLogP of 4.24, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(6-methylpyridine-2-carbonyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide is sourced from PubChem (CID 118112604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).