N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[cyclopropyl-[1-[3-(trifluoromethyl)phenyl]ethyl]amino]acetamide

C22H21ClF3N5O — CID 71684957

About N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[cyclopropyl-[1-[3-(trifluoromethyl)phenyl]ethyl]amino]acetamide

N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[cyclopropyl-[1-[3-(trifluoromethyl)phenyl]ethyl]amino]acetamide (PubChem CID 71684957) has the molecular formula C22H21ClF3N5O and a molecular weight of 463.89 g/mol. Its IUPAC name is N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[cyclopropyl-[1-[3-(trifluoromethyl)phenyl]ethyl]amino]acetamide.

Molecular Properties

• Compound Name: N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[cyclopropyl-[1-[3-(trifluoromethyl)phenyl]ethyl]amino]acetamide
• PubChem CID: 71684957
• Molecular Formula: C22H21ClF3N5O
• Molecular Weight: 463.89 g/mol
• Exact Mass: 463.14
• IUPAC Name: N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[cyclopropyl-[1-[3-(trifluoromethyl)phenyl]ethyl]amino]acetamide
• SMILES: CC(c1cccc(C(F)(F)F)c1)N(CC(=O)Nc1cc(Cl)ccc1-n1cncn1)C1CC1
• InChI: InChI=1S/C22H21ClF3N5O/c1-14(15-3-2-4-16(9-15)22(24,25)26)30(18-6-7-18)11-21(32)29-19-10-17(23)5-8-20(19)31-13-27-12-28-31/h2-5,8-10,12-14,18H,6-7,11H2,1H3,(H,29,32)
• InChIKey: ZTXNJHIAGYIRIZ-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 63.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.89
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[cyclopropyl-[1-[3-(trifluoromethyl)phenyl]ethyl]amino]acetamide?

The IUPAC name of N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[cyclopropyl-[1-[3-(trifluoromethyl)phenyl]ethyl]amino]acetamide (CID 71684957) is N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[cyclopropyl-[1-[3-(trifluoromethyl)phenyl]ethyl]amino]acetamide.

What is the SMILES notation for N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[cyclopropyl-[1-[3-(trifluoromethyl)phenyl]ethyl]amino]acetamide?

The canonical SMILES for N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[cyclopropyl-[1-[3-(trifluoromethyl)phenyl]ethyl]amino]acetamide is CC(c1cccc(C(F)(F)F)c1)N(CC(=O)Nc1cc(Cl)ccc1-n1cncn1)C1CC1.

What is the InChIKey of N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[cyclopropyl-[1-[3-(trifluoromethyl)phenyl]ethyl]amino]acetamide?

The InChIKey is ZTXNJHIAGYIRIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClF3N5O/c1-14(15-3-2-4-16(9-15)22(24,25)26)30(18-6-7-18)11-21(32)29-19-10-17(23)5-8-20(19)31-13-27-12-28-31/h2-5,8-10,12-14,18H,6-7,11H2,1H3,(H,29,32).

What are the key properties of N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[cyclopropyl-[1-[3-(trifluoromethyl)phenyl]ethyl]amino]acetamide?

N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[cyclopropyl-[1-[3-(trifluoromethyl)phenyl]ethyl]amino]acetamide has a molecular weight of 463.89 g/mol, XLogP of 5.10, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[cyclopropyl-[1-[3-(trifluoromethyl)phenyl]ethyl]amino]acetamide is sourced from PubChem (CID 71684957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).