N-cyclohexyl-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-3-fluorobenzamide

C30H35FN2O4S — CID 3356481

About N-cyclohexyl-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-3-fluorobenzamide

N-cyclohexyl-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-3-fluorobenzamide (PubChem CID 3356481) has the molecular formula C30H35FN2O4S and a molecular weight of 538.69 g/mol. Its IUPAC name is N-cyclohexyl-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-3-fluorobenzamide.

Molecular Properties

• Compound Name: N-cyclohexyl-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-3-fluorobenzamide
• PubChem CID: 3356481
• Molecular Formula: C30H35FN2O4S
• Molecular Weight: 538.69 g/mol
• Exact Mass: 538.23
• IUPAC Name: N-cyclohexyl-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-3-fluorobenzamide
• SMILES: COc1ccc(CCN(Cc2cccs2)C(=O)CN(C(=O)c2cccc(F)c2)C2CCCCC2)cc1OC
• InChI: InChI=1S/C30H35FN2O4S/c1-36-27-14-13-22(18-28(27)37-2)15-16-32(20-26-12-7-17-38-26)29(34)21-33(25-10-4-3-5-11-25)30(35)23-8-6-9-24(31)19-23/h6-9,12-14,17-19,25H,3-5,10-11,15-16,20-21H2,1-2H3
• InChIKey: CUYOKNBJMVNZPM-UHFFFAOYSA-N
• XLogP: 5.95
• TPSA: 59.08 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.69
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-3-fluorobenzamide?

The IUPAC name of N-cyclohexyl-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-3-fluorobenzamide (CID 3356481) is N-cyclohexyl-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-3-fluorobenzamide.

What is the SMILES notation for N-cyclohexyl-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-3-fluorobenzamide?

The canonical SMILES for N-cyclohexyl-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-3-fluorobenzamide is COc1ccc(CCN(Cc2cccs2)C(=O)CN(C(=O)c2cccc(F)c2)C2CCCCC2)cc1OC.

What is the InChIKey of N-cyclohexyl-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-3-fluorobenzamide?

The InChIKey is CUYOKNBJMVNZPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35FN2O4S/c1-36-27-14-13-22(18-28(27)37-2)15-16-32(20-26-12-7-17-38-26)29(34)21-33(25-10-4-3-5-11-25)30(35)23-8-6-9-24(31)19-23/h6-9,12-14,17-19,25H,3-5,10-11,15-16,20-21H2,1-2H3.

What are the key properties of N-cyclohexyl-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-3-fluorobenzamide?

N-cyclohexyl-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-3-fluorobenzamide has a molecular weight of 538.69 g/mol, XLogP of 5.95, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclohexyl-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-3-fluorobenzamide is sourced from PubChem (CID 3356481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).