[3-[[2-[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-1-yl]acetyl]amino]-3-(2-methoxyphenyl)propyl] carbamate

C24H25ClF3N5O5 — CID 130349808

About [3-[[2-[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-1-yl]acetyl]amino]-3-(2-methoxyphenyl)propyl] carbamate

[3-[[2-[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-1-yl]acetyl]amino]-3-(2-methoxyphenyl)propyl] carbamate (PubChem CID 130349808) has the molecular formula C24H25ClF3N5O5 and a molecular weight of 555.94 g/mol. Its IUPAC name is [3-[[2-[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-1-yl]acetyl]amino]-3-(2-methoxyphenyl)propyl] carbamate.

Molecular Properties

• Compound Name: [3-[[2-[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-1-yl]acetyl]amino]-3-(2-methoxyphenyl)propyl] carbamate
• PubChem CID: 130349808
• Molecular Formula: C24H25ClF3N5O5
• Molecular Weight: 555.94 g/mol
• Exact Mass: 555.15
• IUPAC Name: [3-[[2-[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-1-yl]acetyl]amino]-3-(2-methoxyphenyl)propyl] carbamate
• SMILES: COc1ccccc1C(CCOC(N)=O)NC(=O)Cn1nc(-c2ccc(Cl)cc2)n(CCC(F)(F)F)c1=O
• InChI: InChI=1S/C24H25ClF3N5O5/c1-37-19-5-3-2-4-17(19)18(10-13-38-22(29)35)30-20(34)14-33-23(36)32(12-11-24(26,27)28)21(31-33)15-6-8-16(25)9-7-15/h2-9,18H,10-14H2,1H3,(H2,29,35)(H,30,34)
• InChIKey: IZSJGPCPXZQFMA-UHFFFAOYSA-N
• XLogP: 3.67
• TPSA: 130.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.94
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [3-[[2-[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-1-yl]acetyl]amino]-3-(2-methoxyphenyl)propyl] carbamate?

The IUPAC name of [3-[[2-[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-1-yl]acetyl]amino]-3-(2-methoxyphenyl)propyl] carbamate (CID 130349808) is [3-[[2-[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-1-yl]acetyl]amino]-3-(2-methoxyphenyl)propyl] carbamate.

What is the SMILES notation for [3-[[2-[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-1-yl]acetyl]amino]-3-(2-methoxyphenyl)propyl] carbamate?

The canonical SMILES for [3-[[2-[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-1-yl]acetyl]amino]-3-(2-methoxyphenyl)propyl] carbamate is COc1ccccc1C(CCOC(N)=O)NC(=O)Cn1nc(-c2ccc(Cl)cc2)n(CCC(F)(F)F)c1=O.

What is the InChIKey of [3-[[2-[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-1-yl]acetyl]amino]-3-(2-methoxyphenyl)propyl] carbamate?

The InChIKey is IZSJGPCPXZQFMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClF3N5O5/c1-37-19-5-3-2-4-17(19)18(10-13-38-22(29)35)30-20(34)14-33-23(36)32(12-11-24(26,27)28)21(31-33)15-6-8-16(25)9-7-15/h2-9,18H,10-14H2,1H3,(H2,29,35)(H,30,34).

What are the key properties of [3-[[2-[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-1-yl]acetyl]amino]-3-(2-methoxyphenyl)propyl] carbamate?

[3-[[2-[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-1-yl]acetyl]amino]-3-(2-methoxyphenyl)propyl] carbamate has a molecular weight of 555.94 g/mol, XLogP of 3.67, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[2-[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-1-yl]acetyl]amino]-3-(2-methoxyphenyl)propyl] carbamate is sourced from PubChem (CID 130349808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).