N-[4-[[2-(cyclopropanecarbonylamino)-4-pyridinyl]oxy]-3-phosphanylphenyl]-1-phenyl-5-(trifluoromethyl)imidazole-4-carboxamide

C26H21F3N5O3P — CID 167270176

About N-[4-[[2-(cyclopropanecarbonylamino)-4-pyridinyl]oxy]-3-phosphanylphenyl]-1-phenyl-5-(trifluoromethyl)imidazole-4-carboxamide

N-[4-[[2-(cyclopropanecarbonylamino)-4-pyridinyl]oxy]-3-phosphanylphenyl]-1-phenyl-5-(trifluoromethyl)imidazole-4-carboxamide (PubChem CID 167270176) has the molecular formula C26H21F3N5O3P and a molecular weight of 539.45 g/mol. Its IUPAC name is N-[4-[[2-(cyclopropanecarbonylamino)-4-pyridinyl]oxy]-3-phosphanylphenyl]-1-phenyl-5-(trifluoromethyl)imidazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[4-[[2-(cyclopropanecarbonylamino)-4-pyridinyl]oxy]-3-phosphanylphenyl]-1-phenyl-5-(trifluoromethyl)imidazole-4-carboxamide
• PubChem CID: 167270176
• Molecular Formula: C26H21F3N5O3P
• Molecular Weight: 539.45 g/mol
• Exact Mass: 539.13
• IUPAC Name: N-[4-[[2-(cyclopropanecarbonylamino)-4-pyridinyl]oxy]-3-phosphanylphenyl]-1-phenyl-5-(trifluoromethyl)imidazole-4-carboxamide
• SMILES: O=C(Nc1ccc(Oc2ccnc(NC(=O)C3CC3)c2)c(P)c1)c1ncn(-c2ccccc2)c1C(F)(F)F
• InChI: InChI=1S/C26H21F3N5O3P/c27-26(28,29)23-22(31-14-34(23)17-4-2-1-3-5-17)25(36)32-16-8-9-19(20(38)12-16)37-18-10-11-30-21(13-18)33-24(35)15-6-7-15/h1-5,8-15H,6-7,38H2,(H,32,36)(H,30,33,35)
• InChIKey: VLWSMGQUXUCWHT-UHFFFAOYSA-N
• XLogP: 5.18
• TPSA: 98.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.45
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[[2-(cyclopropanecarbonylamino)-4-pyridinyl]oxy]-3-phosphanylphenyl]-1-phenyl-5-(trifluoromethyl)imidazole-4-carboxamide?

The IUPAC name of N-[4-[[2-(cyclopropanecarbonylamino)-4-pyridinyl]oxy]-3-phosphanylphenyl]-1-phenyl-5-(trifluoromethyl)imidazole-4-carboxamide (CID 167270176) is N-[4-[[2-(cyclopropanecarbonylamino)-4-pyridinyl]oxy]-3-phosphanylphenyl]-1-phenyl-5-(trifluoromethyl)imidazole-4-carboxamide.

What is the SMILES notation for N-[4-[[2-(cyclopropanecarbonylamino)-4-pyridinyl]oxy]-3-phosphanylphenyl]-1-phenyl-5-(trifluoromethyl)imidazole-4-carboxamide?

The canonical SMILES for N-[4-[[2-(cyclopropanecarbonylamino)-4-pyridinyl]oxy]-3-phosphanylphenyl]-1-phenyl-5-(trifluoromethyl)imidazole-4-carboxamide is O=C(Nc1ccc(Oc2ccnc(NC(=O)C3CC3)c2)c(P)c1)c1ncn(-c2ccccc2)c1C(F)(F)F.

What is the InChIKey of N-[4-[[2-(cyclopropanecarbonylamino)-4-pyridinyl]oxy]-3-phosphanylphenyl]-1-phenyl-5-(trifluoromethyl)imidazole-4-carboxamide?

The InChIKey is VLWSMGQUXUCWHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F3N5O3P/c27-26(28,29)23-22(31-14-34(23)17-4-2-1-3-5-17)25(36)32-16-8-9-19(20(38)12-16)37-18-10-11-30-21(13-18)33-24(35)15-6-7-15/h1-5,8-15H,6-7,38H2,(H,32,36)(H,30,33,35).

What are the key properties of N-[4-[[2-(cyclopropanecarbonylamino)-4-pyridinyl]oxy]-3-phosphanylphenyl]-1-phenyl-5-(trifluoromethyl)imidazole-4-carboxamide?

N-[4-[[2-(cyclopropanecarbonylamino)-4-pyridinyl]oxy]-3-phosphanylphenyl]-1-phenyl-5-(trifluoromethyl)imidazole-4-carboxamide has a molecular weight of 539.45 g/mol, XLogP of 5.18, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[2-(cyclopropanecarbonylamino)-4-pyridinyl]oxy]-3-phosphanylphenyl]-1-phenyl-5-(trifluoromethyl)imidazole-4-carboxamide is sourced from PubChem (CID 167270176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).