5-chloro-N-[2-(cyclopropylamino)-2-oxoethyl]-2-[2-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]propan-2-yloxy]benzamide

C25H25ClF3N5O3 — CID 58243855

About 5-chloro-N-[2-(cyclopropylamino)-2-oxoethyl]-2-[2-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]propan-2-yloxy]benzamide

5-chloro-N-[2-(cyclopropylamino)-2-oxoethyl]-2-[2-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]propan-2-yloxy]benzamide (PubChem CID 58243855) has the molecular formula C25H25ClF3N5O3 and a molecular weight of 535.95 g/mol. Its IUPAC name is 5-chloro-N-[2-(cyclopropylamino)-2-oxoethyl]-2-[2-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]propan-2-yloxy]benzamide.

Molecular Properties

• Compound Name: 5-chloro-N-[2-(cyclopropylamino)-2-oxoethyl]-2-[2-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]propan-2-yloxy]benzamide
• PubChem CID: 58243855
• Molecular Formula: C25H25ClF3N5O3
• Molecular Weight: 535.95 g/mol
• Exact Mass: 535.16
• IUPAC Name: 5-chloro-N-[2-(cyclopropylamino)-2-oxoethyl]-2-[2-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]propan-2-yloxy]benzamide
• SMILES: Cn1c(-c2ccccc2C(F)(F)F)nnc1C(C)(C)Oc1ccc(Cl)cc1C(=O)NCC(=O)NC1CC1
• InChI: InChI=1S/C25H25ClF3N5O3/c1-24(2,23-33-32-21(34(23)3)16-6-4-5-7-18(16)25(27,28)29)37-19-11-8-14(26)12-17(19)22(36)30-13-20(35)31-15-9-10-15/h4-8,11-12,15H,9-10,13H2,1-3H3,(H,30,36)(H,31,35)
• InChIKey: XQVUCILLFDUMIV-UHFFFAOYSA-N
• XLogP: 4.48
• TPSA: 98.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.95
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[2-(cyclopropylamino)-2-oxoethyl]-2-[2-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]propan-2-yloxy]benzamide?

The IUPAC name of 5-chloro-N-[2-(cyclopropylamino)-2-oxoethyl]-2-[2-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]propan-2-yloxy]benzamide (CID 58243855) is 5-chloro-N-[2-(cyclopropylamino)-2-oxoethyl]-2-[2-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]propan-2-yloxy]benzamide.

What is the SMILES notation for 5-chloro-N-[2-(cyclopropylamino)-2-oxoethyl]-2-[2-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]propan-2-yloxy]benzamide?

The canonical SMILES for 5-chloro-N-[2-(cyclopropylamino)-2-oxoethyl]-2-[2-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]propan-2-yloxy]benzamide is Cn1c(-c2ccccc2C(F)(F)F)nnc1C(C)(C)Oc1ccc(Cl)cc1C(=O)NCC(=O)NC1CC1.

What is the InChIKey of 5-chloro-N-[2-(cyclopropylamino)-2-oxoethyl]-2-[2-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]propan-2-yloxy]benzamide?

The InChIKey is XQVUCILLFDUMIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClF3N5O3/c1-24(2,23-33-32-21(34(23)3)16-6-4-5-7-18(16)25(27,28)29)37-19-11-8-14(26)12-17(19)22(36)30-13-20(35)31-15-9-10-15/h4-8,11-12,15H,9-10,13H2,1-3H3,(H,30,36)(H,31,35).

What are the key properties of 5-chloro-N-[2-(cyclopropylamino)-2-oxoethyl]-2-[2-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]propan-2-yloxy]benzamide?

5-chloro-N-[2-(cyclopropylamino)-2-oxoethyl]-2-[2-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]propan-2-yloxy]benzamide has a molecular weight of 535.95 g/mol, XLogP of 4.48, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-N-[2-(cyclopropylamino)-2-oxoethyl]-2-[2-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]propan-2-yloxy]benzamide is sourced from PubChem (CID 58243855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).