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

C30H35FN2O4S — CID 3356478

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

N-cyclohexyl-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-2-fluorobenzamide (PubChem CID 3356478) 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]-2-fluorobenzamide.

Molecular Properties

• Compound Name: N-cyclohexyl-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-2-fluorobenzamide
• PubChem CID: 3356478
• 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]-2-fluorobenzamide
• SMILES: COc1ccc(CCN(Cc2cccs2)C(=O)CN(C(=O)c2ccccc2F)C2CCCCC2)cc1OC
• InChI: InChI=1S/C30H35FN2O4S/c1-36-27-15-14-22(19-28(27)37-2)16-17-32(20-24-11-8-18-38-24)29(34)21-33(23-9-4-3-5-10-23)30(35)25-12-6-7-13-26(25)31/h6-8,11-15,18-19,23H,3-5,9-10,16-17,20-21H2,1-2H3
• InChIKey: NFUZIZYXXOQCKY-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]-2-fluorobenzamide?

The IUPAC name of N-cyclohexyl-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-2-fluorobenzamide (CID 3356478) is N-cyclohexyl-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-2-fluorobenzamide.

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

The canonical SMILES for N-cyclohexyl-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-2-fluorobenzamide is COc1ccc(CCN(Cc2cccs2)C(=O)CN(C(=O)c2ccccc2F)C2CCCCC2)cc1OC.

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

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

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

N-cyclohexyl-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-2-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]-2-fluorobenzamide is sourced from PubChem (CID 3356478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).