2-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl-propylamino]-N-cyclopropyl-N-[(1-methylpyrrol-2-yl)methyl]acetamide

C23H26F6N4O2 — CID 4211008

About 2-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl-propylamino]-N-cyclopropyl-N-[(1-methylpyrrol-2-yl)methyl]acetamide

2-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl-propylamino]-N-cyclopropyl-N-[(1-methylpyrrol-2-yl)methyl]acetamide (PubChem CID 4211008) has the molecular formula C23H26F6N4O2 and a molecular weight of 504.48 g/mol. Its IUPAC name is 2-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl-propylamino]-N-cyclopropyl-N-[(1-methylpyrrol-2-yl)methyl]acetamide.

Molecular Properties

• Compound Name: 2-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl-propylamino]-N-cyclopropyl-N-[(1-methylpyrrol-2-yl)methyl]acetamide
• PubChem CID: 4211008
• Molecular Formula: C23H26F6N4O2
• Molecular Weight: 504.48 g/mol
• Exact Mass: 504.20
• IUPAC Name: 2-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl-propylamino]-N-cyclopropyl-N-[(1-methylpyrrol-2-yl)methyl]acetamide
• SMILES: CCCN(CC(=O)N(Cc1cccn1C)C1CC1)C(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
• InChI: InChI=1S/C23H26F6N4O2/c1-3-8-32(14-20(34)33(18-6-7-18)13-19-5-4-9-31(19)2)21(35)30-17-11-15(22(24,25)26)10-16(12-17)23(27,28)29/h4-5,9-12,18H,3,6-8,13-14H2,1-2H3,(H,30,35)
• InChIKey: ZHLRWLBAHITUDG-UHFFFAOYSA-N
• XLogP: 5.50
• TPSA: 57.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.48
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl-propylamino]-N-cyclopropyl-N-[(1-methylpyrrol-2-yl)methyl]acetamide?

The IUPAC name of 2-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl-propylamino]-N-cyclopropyl-N-[(1-methylpyrrol-2-yl)methyl]acetamide (CID 4211008) is 2-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl-propylamino]-N-cyclopropyl-N-[(1-methylpyrrol-2-yl)methyl]acetamide.

What is the SMILES notation for 2-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl-propylamino]-N-cyclopropyl-N-[(1-methylpyrrol-2-yl)methyl]acetamide?

The canonical SMILES for 2-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl-propylamino]-N-cyclopropyl-N-[(1-methylpyrrol-2-yl)methyl]acetamide is CCCN(CC(=O)N(Cc1cccn1C)C1CC1)C(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1.

What is the InChIKey of 2-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl-propylamino]-N-cyclopropyl-N-[(1-methylpyrrol-2-yl)methyl]acetamide?

The InChIKey is ZHLRWLBAHITUDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F6N4O2/c1-3-8-32(14-20(34)33(18-6-7-18)13-19-5-4-9-31(19)2)21(35)30-17-11-15(22(24,25)26)10-16(12-17)23(27,28)29/h4-5,9-12,18H,3,6-8,13-14H2,1-2H3,(H,30,35).

What are the key properties of 2-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl-propylamino]-N-cyclopropyl-N-[(1-methylpyrrol-2-yl)methyl]acetamide?

2-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl-propylamino]-N-cyclopropyl-N-[(1-methylpyrrol-2-yl)methyl]acetamide has a molecular weight of 504.48 g/mol, XLogP of 5.50, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl-propylamino]-N-cyclopropyl-N-[(1-methylpyrrol-2-yl)methyl]acetamide is sourced from PubChem (CID 4211008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).