N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide

C20H29F3N4O3S — CID 112824504

IUPACN-(4-methyl-3-piperidin-1-ylsulfonylphenyl)-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide
SMILESCc1ccc(NC(=O)N2CCCN(CC(F)(F)F)CC2)cc1S(=O)(=O)N1CCCCC1
InChIInChI=1S/C20H29F3N4O3S/c1-16-6-7-17(14-18(16)31(29,30)27-10-3-2-4-11-27)24-19(28)26-9-5-8-25(12-13-26)15-20(21,22)23/h6-7,14H,2-5,8-13,15H2,1H3,(H,24,28)
InChIKeyDOFMFXLLCVYUIM-UHFFFAOYSA-N
MW462.54 g/mol
LogP3.27
Rot. Bonds4

About N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide

N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide (PubChem CID 112824504) has the molecular formula C20H29F3N4O3S and a molecular weight of 462.54 g/mol. Its IUPAC name is N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound NameN-(4-methyl-3-piperidin-1-ylsulfonylphenyl)-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide
PubChem CID112824504
Molecular FormulaC20H29F3N4O3S
Molecular Weight462.54 g/mol
Exact Mass462.19
IUPAC NameN-(4-methyl-3-piperidin-1-ylsulfonylphenyl)-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide
SMILESCc1ccc(NC(=O)N2CCCN(CC(F)(F)F)CC2)cc1S(=O)(=O)N1CCCCC1
InChIInChI=1S/C20H29F3N4O3S/c1-16-6-7-17(14-18(16)31(29,30)27-10-3-2-4-11-27)24-19(28)26-9-5-8-25(12-13-26)15-20(21,22)23/h6-7,14H,2-5,8-13,15H2,1H3,(H,24,28)
InChIKeyDOFMFXLLCVYUIM-UHFFFAOYSA-N
XLogP3.27
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.54
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-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

N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]propanamide
CID 26522243
N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-3,5-difluorobenzamide
CID 3602667
N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-2-(methylamino)acetamide
CID 119675127
2-(4-benzyl-1,4-diazepan-1-yl)-N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)acetamide
CID 16618211
N-[4-acetamido-2-(trifluoromethyl)phenyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide
CID 112825354
2-methyl-N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)butanamide
CID 46569060
3,5-dimethyl-N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)benzamide
CID 24635475
[1-(3,4-dimethylphenyl)sulfonylpiperidin-4-yl]-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone
CID 55685298
3-amino-N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)propanamide;hydrochloride
CID 119263648
2-(4-benzylpiperazin-1-yl)-N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)acetamide
CID 46489195
N-(3,4-dimethylphenyl)piperidine-1-carboxamide
CID 4216629
N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)-2-(2-oxoazepan-1-yl)acetamide
CID 31321213

Frequently Asked Questions

What is the IUPAC name of N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide?
The IUPAC name of N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide (CID 112824504) is N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide.
What is the SMILES notation for N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide?
The canonical SMILES for N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide is Cc1ccc(NC(=O)N2CCCN(CC(F)(F)F)CC2)cc1S(=O)(=O)N1CCCCC1.
What is the InChIKey of N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide?
The InChIKey is DOFMFXLLCVYUIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29F3N4O3S/c1-16-6-7-17(14-18(16)31(29,30)27-10-3-2-4-11-27)24-19(28)26-9-5-8-25(12-13-26)15-20(21,22)23/h6-7,14H,2-5,8-13,15H2,1H3,(H,24,28).
What are the key properties of N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide?
N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide has a molecular weight of 462.54 g/mol, XLogP of 3.27, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 112824504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).