N-[1-(2-carbamoyl-1,3-dioxol-2-yl)-2-phenylethyl]-2-[4-[4-(trifluoromethyl)phenyl]imidazol-1-yl]pyridine-3-carboxamide

C28H22F3N5O4 — CID 141244866

About N-[1-(2-carbamoyl-1,3-dioxol-2-yl)-2-phenylethyl]-2-[4-[4-(trifluoromethyl)phenyl]imidazol-1-yl]pyridine-3-carboxamide

N-[1-(2-carbamoyl-1,3-dioxol-2-yl)-2-phenylethyl]-2-[4-[4-(trifluoromethyl)phenyl]imidazol-1-yl]pyridine-3-carboxamide (PubChem CID 141244866) has the molecular formula C28H22F3N5O4 and a molecular weight of 549.51 g/mol. Its IUPAC name is N-[1-(2-carbamoyl-1,3-dioxol-2-yl)-2-phenylethyl]-2-[4-[4-(trifluoromethyl)phenyl]imidazol-1-yl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[1-(2-carbamoyl-1,3-dioxol-2-yl)-2-phenylethyl]-2-[4-[4-(trifluoromethyl)phenyl]imidazol-1-yl]pyridine-3-carboxamide
• PubChem CID: 141244866
• Molecular Formula: C28H22F3N5O4
• Molecular Weight: 549.51 g/mol
• Exact Mass: 549.16
• IUPAC Name: N-[1-(2-carbamoyl-1,3-dioxol-2-yl)-2-phenylethyl]-2-[4-[4-(trifluoromethyl)phenyl]imidazol-1-yl]pyridine-3-carboxamide
• SMILES: NC(=O)C1(C(Cc2ccccc2)NC(=O)c2cccnc2-n2cnc(-c3ccc(C(F)(F)F)cc3)c2)OC=CO1
• InChI: InChI=1S/C28H22F3N5O4/c29-28(30,31)20-10-8-19(9-11-20)22-16-36(17-34-22)24-21(7-4-12-33-24)25(37)35-23(15-18-5-2-1-3-6-18)27(26(32)38)39-13-14-40-27/h1-14,16-17,23H,15H2,(H2,32,38)(H,35,37)
• InChIKey: RDNHEOUTXDCCQL-UHFFFAOYSA-N
• XLogP: 3.99
• TPSA: 121.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.51
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-carbamoyl-1,3-dioxol-2-yl)-2-phenylethyl]-2-[4-[4-(trifluoromethyl)phenyl]imidazol-1-yl]pyridine-3-carboxamide?

The IUPAC name of N-[1-(2-carbamoyl-1,3-dioxol-2-yl)-2-phenylethyl]-2-[4-[4-(trifluoromethyl)phenyl]imidazol-1-yl]pyridine-3-carboxamide (CID 141244866) is N-[1-(2-carbamoyl-1,3-dioxol-2-yl)-2-phenylethyl]-2-[4-[4-(trifluoromethyl)phenyl]imidazol-1-yl]pyridine-3-carboxamide.

What is the SMILES notation for N-[1-(2-carbamoyl-1,3-dioxol-2-yl)-2-phenylethyl]-2-[4-[4-(trifluoromethyl)phenyl]imidazol-1-yl]pyridine-3-carboxamide?

The canonical SMILES for N-[1-(2-carbamoyl-1,3-dioxol-2-yl)-2-phenylethyl]-2-[4-[4-(trifluoromethyl)phenyl]imidazol-1-yl]pyridine-3-carboxamide is NC(=O)C1(C(Cc2ccccc2)NC(=O)c2cccnc2-n2cnc(-c3ccc(C(F)(F)F)cc3)c2)OC=CO1.

What is the InChIKey of N-[1-(2-carbamoyl-1,3-dioxol-2-yl)-2-phenylethyl]-2-[4-[4-(trifluoromethyl)phenyl]imidazol-1-yl]pyridine-3-carboxamide?

The InChIKey is RDNHEOUTXDCCQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22F3N5O4/c29-28(30,31)20-10-8-19(9-11-20)22-16-36(17-34-22)24-21(7-4-12-33-24)25(37)35-23(15-18-5-2-1-3-6-18)27(26(32)38)39-13-14-40-27/h1-14,16-17,23H,15H2,(H2,32,38)(H,35,37).

What are the key properties of N-[1-(2-carbamoyl-1,3-dioxol-2-yl)-2-phenylethyl]-2-[4-[4-(trifluoromethyl)phenyl]imidazol-1-yl]pyridine-3-carboxamide?

N-[1-(2-carbamoyl-1,3-dioxol-2-yl)-2-phenylethyl]-2-[4-[4-(trifluoromethyl)phenyl]imidazol-1-yl]pyridine-3-carboxamide has a molecular weight of 549.51 g/mol, XLogP of 3.99, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(2-carbamoyl-1,3-dioxol-2-yl)-2-phenylethyl]-2-[4-[4-(trifluoromethyl)phenyl]imidazol-1-yl]pyridine-3-carboxamide is sourced from PubChem (CID 141244866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).