2-[cyclopropyl-[[2-(trifluoromethyl)phenyl]carbamoyl]amino]-N-[2-(1H-indol-3-yl)ethyl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide

C31H28F6N4O2 — CID 4574808

About 2-[cyclopropyl-[[2-(trifluoromethyl)phenyl]carbamoyl]amino]-N-[2-(1H-indol-3-yl)ethyl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide

2-[cyclopropyl-[[2-(trifluoromethyl)phenyl]carbamoyl]amino]-N-[2-(1H-indol-3-yl)ethyl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide (PubChem CID 4574808) has the molecular formula C31H28F6N4O2 and a molecular weight of 602.58 g/mol. Its IUPAC name is 2-[cyclopropyl-[[2-(trifluoromethyl)phenyl]carbamoyl]amino]-N-[2-(1H-indol-3-yl)ethyl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide.

Molecular Properties

• Compound Name: 2-[cyclopropyl-[[2-(trifluoromethyl)phenyl]carbamoyl]amino]-N-[2-(1H-indol-3-yl)ethyl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
• PubChem CID: 4574808
• Molecular Formula: C31H28F6N4O2
• Molecular Weight: 602.58 g/mol
• Exact Mass: 602.21
• IUPAC Name: 2-[cyclopropyl-[[2-(trifluoromethyl)phenyl]carbamoyl]amino]-N-[2-(1H-indol-3-yl)ethyl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
• SMILES: O=C(CN(C(=O)Nc1ccccc1C(F)(F)F)C1CC1)N(CCc1c[nH]c2ccccc12)Cc1ccc(C(F)(F)F)cc1
• InChI: InChI=1S/C31H28F6N4O2/c32-30(33,34)22-11-9-20(10-12-22)18-40(16-15-21-17-38-26-7-3-1-5-24(21)26)28(42)19-41(23-13-14-23)29(43)39-27-8-4-2-6-25(27)31(35,36)37/h1-12,17,23,38H,13-16,18-19H2,(H,39,43)
• InChIKey: IJBDBTSHWNSGKP-UHFFFAOYSA-N
• XLogP: 7.47
• TPSA: 68.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.58
LogP ≤ 5	7.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 2-[cyclopropyl-[[2-(trifluoromethyl)phenyl]carbamoyl]amino]-N-[2-(1H-indol-3-yl)ethyl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide?

The IUPAC name of 2-[cyclopropyl-[[2-(trifluoromethyl)phenyl]carbamoyl]amino]-N-[2-(1H-indol-3-yl)ethyl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide (CID 4574808) is 2-[cyclopropyl-[[2-(trifluoromethyl)phenyl]carbamoyl]amino]-N-[2-(1H-indol-3-yl)ethyl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide.

What is the SMILES notation for 2-[cyclopropyl-[[2-(trifluoromethyl)phenyl]carbamoyl]amino]-N-[2-(1H-indol-3-yl)ethyl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide?

The canonical SMILES for 2-[cyclopropyl-[[2-(trifluoromethyl)phenyl]carbamoyl]amino]-N-[2-(1H-indol-3-yl)ethyl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide is O=C(CN(C(=O)Nc1ccccc1C(F)(F)F)C1CC1)N(CCc1c[nH]c2ccccc12)Cc1ccc(C(F)(F)F)cc1.

What is the InChIKey of 2-[cyclopropyl-[[2-(trifluoromethyl)phenyl]carbamoyl]amino]-N-[2-(1H-indol-3-yl)ethyl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide?

The InChIKey is IJBDBTSHWNSGKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28F6N4O2/c32-30(33,34)22-11-9-20(10-12-22)18-40(16-15-21-17-38-26-7-3-1-5-24(21)26)28(42)19-41(23-13-14-23)29(43)39-27-8-4-2-6-25(27)31(35,36)37/h1-12,17,23,38H,13-16,18-19H2,(H,39,43).

What are the key properties of 2-[cyclopropyl-[[2-(trifluoromethyl)phenyl]carbamoyl]amino]-N-[2-(1H-indol-3-yl)ethyl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide?

2-[cyclopropyl-[[2-(trifluoromethyl)phenyl]carbamoyl]amino]-N-[2-(1H-indol-3-yl)ethyl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide has a molecular weight of 602.58 g/mol, XLogP of 7.47, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[cyclopropyl-[[2-(trifluoromethyl)phenyl]carbamoyl]amino]-N-[2-(1H-indol-3-yl)ethyl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide is sourced from PubChem (CID 4574808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).