N-(4-bromophenyl)-2-[(3,5-dichloro-3,4-dihydropyridin-4-yl)amino]-6-(2,2,2-trifluoroethoxy)-3H-benzimidazole-5-carboxamide

C21H15BrCl2F3N5O2 — CID 90792506

About N-(4-bromophenyl)-2-[(3,5-dichloro-3,4-dihydropyridin-4-yl)amino]-6-(2,2,2-trifluoroethoxy)-3H-benzimidazole-5-carboxamide

N-(4-bromophenyl)-2-[(3,5-dichloro-3,4-dihydropyridin-4-yl)amino]-6-(2,2,2-trifluoroethoxy)-3H-benzimidazole-5-carboxamide (PubChem CID 90792506) has the molecular formula C21H15BrCl2F3N5O2 and a molecular weight of 577.19 g/mol. Its IUPAC name is N-(4-bromophenyl)-2-[(3,5-dichloro-3,4-dihydropyridin-4-yl)amino]-6-(2,2,2-trifluoroethoxy)-3H-benzimidazole-5-carboxamide.

Molecular Properties

• Compound Name: N-(4-bromophenyl)-2-[(3,5-dichloro-3,4-dihydropyridin-4-yl)amino]-6-(2,2,2-trifluoroethoxy)-3H-benzimidazole-5-carboxamide
• PubChem CID: 90792506
• Molecular Formula: C21H15BrCl2F3N5O2
• Molecular Weight: 577.19 g/mol
• Exact Mass: 574.97
• IUPAC Name: N-(4-bromophenyl)-2-[(3,5-dichloro-3,4-dihydropyridin-4-yl)amino]-6-(2,2,2-trifluoroethoxy)-3H-benzimidazole-5-carboxamide
• SMILES: O=C(Nc1ccc(Br)cc1)c1cc2[nH]c(NC3C(Cl)=CN=CC3Cl)nc2cc1OCC(F)(F)F
• InChI: InChI=1S/C21H15BrCl2F3N5O2/c22-10-1-3-11(4-2-10)29-19(33)12-5-15-16(6-17(12)34-9-21(25,26)27)31-20(30-15)32-18-13(23)7-28-8-14(18)24/h1-8,13,18H,9H2,(H,29,33)(H2,30,31,32)
• InChIKey: NTENNOXAAZOYQO-UHFFFAOYSA-N
• XLogP: 6.07
• TPSA: 91.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.19
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-2-[(3,5-dichloro-3,4-dihydropyridin-4-yl)amino]-6-(2,2,2-trifluoroethoxy)-3H-benzimidazole-5-carboxamide?

The IUPAC name of N-(4-bromophenyl)-2-[(3,5-dichloro-3,4-dihydropyridin-4-yl)amino]-6-(2,2,2-trifluoroethoxy)-3H-benzimidazole-5-carboxamide (CID 90792506) is N-(4-bromophenyl)-2-[(3,5-dichloro-3,4-dihydropyridin-4-yl)amino]-6-(2,2,2-trifluoroethoxy)-3H-benzimidazole-5-carboxamide.

What is the SMILES notation for N-(4-bromophenyl)-2-[(3,5-dichloro-3,4-dihydropyridin-4-yl)amino]-6-(2,2,2-trifluoroethoxy)-3H-benzimidazole-5-carboxamide?

The canonical SMILES for N-(4-bromophenyl)-2-[(3,5-dichloro-3,4-dihydropyridin-4-yl)amino]-6-(2,2,2-trifluoroethoxy)-3H-benzimidazole-5-carboxamide is O=C(Nc1ccc(Br)cc1)c1cc2[nH]c(NC3C(Cl)=CN=CC3Cl)nc2cc1OCC(F)(F)F.

What is the InChIKey of N-(4-bromophenyl)-2-[(3,5-dichloro-3,4-dihydropyridin-4-yl)amino]-6-(2,2,2-trifluoroethoxy)-3H-benzimidazole-5-carboxamide?

The InChIKey is NTENNOXAAZOYQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15BrCl2F3N5O2/c22-10-1-3-11(4-2-10)29-19(33)12-5-15-16(6-17(12)34-9-21(25,26)27)31-20(30-15)32-18-13(23)7-28-8-14(18)24/h1-8,13,18H,9H2,(H,29,33)(H2,30,31,32).

What are the key properties of N-(4-bromophenyl)-2-[(3,5-dichloro-3,4-dihydropyridin-4-yl)amino]-6-(2,2,2-trifluoroethoxy)-3H-benzimidazole-5-carboxamide?

N-(4-bromophenyl)-2-[(3,5-dichloro-3,4-dihydropyridin-4-yl)amino]-6-(2,2,2-trifluoroethoxy)-3H-benzimidazole-5-carboxamide has a molecular weight of 577.19 g/mol, XLogP of 6.07, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-bromophenyl)-2-[(3,5-dichloro-3,4-dihydropyridin-4-yl)amino]-6-(2,2,2-trifluoroethoxy)-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 90792506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).