N-[2-(azepan-1-yl)-2-thiophen-3-ylethyl]-4-(trifluoromethyl)benzamide

C20H23F3N2OS — CID 16931822

IUPACN-[2-(azepan-1-yl)-2-thiophen-3-ylethyl]-4-(trifluoromethyl)benzamide
SMILESO=C(NCC(c1ccsc1)N1CCCCCC1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H23F3N2OS/c21-20(22,23)17-7-5-15(6-8-17)19(26)24-13-18(16-9-12-27-14-16)25-10-3-1-2-4-11-25/h5-9,12,14,18H,1-4,10-11,13H2,(H,24,26)
InChIKeyHJNQYIKLYITOGQ-UHFFFAOYSA-N
MW396.48 g/mol
LogP5.11
Rot. Bonds5

About N-[2-(azepan-1-yl)-2-thiophen-3-ylethyl]-4-(trifluoromethyl)benzamide

N-[2-(azepan-1-yl)-2-thiophen-3-ylethyl]-4-(trifluoromethyl)benzamide (PubChem CID 16931822) has the molecular formula C20H23F3N2OS and a molecular weight of 396.48 g/mol. Its IUPAC name is N-[2-(azepan-1-yl)-2-thiophen-3-ylethyl]-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[2-(azepan-1-yl)-2-thiophen-3-ylethyl]-4-(trifluoromethyl)benzamide
PubChem CID16931822
Molecular FormulaC20H23F3N2OS
Molecular Weight396.48 g/mol
Exact Mass396.15
IUPAC NameN-[2-(azepan-1-yl)-2-thiophen-3-ylethyl]-4-(trifluoromethyl)benzamide
SMILESO=C(NCC(c1ccsc1)N1CCCCCC1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H23F3N2OS/c21-20(22,23)17-7-5-15(6-8-17)19(26)24-13-18(16-9-12-27-14-16)25-10-3-1-2-4-11-25/h5-9,12,14,18H,1-4,10-11,13H2,(H,24,26)
InChIKeyHJNQYIKLYITOGQ-UHFFFAOYSA-N
XLogP5.11
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.48
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[2-(azepan-1-yl)-2-thiophen-3-ylethyl]-4-(trifluoromethyl)benzamide 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 N-[2-(azepan-1-yl)-2-thiophen-3-ylethyl]-4-(trifluoromethyl)benzamide?
The IUPAC name of N-[2-(azepan-1-yl)-2-thiophen-3-ylethyl]-4-(trifluoromethyl)benzamide (CID 16931822) is N-[2-(azepan-1-yl)-2-thiophen-3-ylethyl]-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[2-(azepan-1-yl)-2-thiophen-3-ylethyl]-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-[2-(azepan-1-yl)-2-thiophen-3-ylethyl]-4-(trifluoromethyl)benzamide is O=C(NCC(c1ccsc1)N1CCCCCC1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-[2-(azepan-1-yl)-2-thiophen-3-ylethyl]-4-(trifluoromethyl)benzamide?
The InChIKey is HJNQYIKLYITOGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F3N2OS/c21-20(22,23)17-7-5-15(6-8-17)19(26)24-13-18(16-9-12-27-14-16)25-10-3-1-2-4-11-25/h5-9,12,14,18H,1-4,10-11,13H2,(H,24,26).
What are the key properties of N-[2-(azepan-1-yl)-2-thiophen-3-ylethyl]-4-(trifluoromethyl)benzamide?
N-[2-(azepan-1-yl)-2-thiophen-3-ylethyl]-4-(trifluoromethyl)benzamide has a molecular weight of 396.48 g/mol, XLogP of 5.11, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(azepan-1-yl)-2-thiophen-3-ylethyl]-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 16931822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).