2-[(3,5-dichloro-3,4-dihydropyridin-4-yl)amino]-6-methoxy-N-[4-(trifluoromethyl)-2-pyridinyl]-3H-benzimidazole-5-carboxamide

C20H15Cl2F3N6O2 — CID 90729992

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

2-[(3,5-dichloro-3,4-dihydropyridin-4-yl)amino]-6-methoxy-N-[4-(trifluoromethyl)-2-pyridinyl]-3H-benzimidazole-5-carboxamide (PubChem CID 90729992) has the molecular formula C20H15Cl2F3N6O2 and a molecular weight of 499.28 g/mol. Its IUPAC name is 2-[(3,5-dichloro-3,4-dihydropyridin-4-yl)amino]-6-methoxy-N-[4-(trifluoromethyl)-2-pyridinyl]-3H-benzimidazole-5-carboxamide.

Molecular Properties

• Compound Name: 2-[(3,5-dichloro-3,4-dihydropyridin-4-yl)amino]-6-methoxy-N-[4-(trifluoromethyl)-2-pyridinyl]-3H-benzimidazole-5-carboxamide
• PubChem CID: 90729992
• Molecular Formula: C20H15Cl2F3N6O2
• Molecular Weight: 499.28 g/mol
• Exact Mass: 498.06
• IUPAC Name: 2-[(3,5-dichloro-3,4-dihydropyridin-4-yl)amino]-6-methoxy-N-[4-(trifluoromethyl)-2-pyridinyl]-3H-benzimidazole-5-carboxamide
• SMILES: COc1cc2nc(NC3C(Cl)=CN=CC3Cl)[nH]c2cc1C(=O)Nc1cc(C(F)(F)F)ccn1
• InChI: InChI=1S/C20H15Cl2F3N6O2/c1-33-15-6-14-13(28-19(29-14)31-17-11(21)7-26-8-12(17)22)5-10(15)18(32)30-16-4-9(2-3-27-16)20(23,24)25/h2-8,11,17H,1H3,(H,27,30,32)(H2,28,29,31)
• InChIKey: XDVARLHWNZKKQQ-UHFFFAOYSA-N
• XLogP: 4.79
• TPSA: 104.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.28
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[(3,5-dichloro-3,4-dihydropyridin-4-yl)amino]-6-methoxy-N-[4-(trifluoromethyl)-2-pyridinyl]-3H-benzimidazole-5-carboxamide (CID 90729992) is 2-[(3,5-dichloro-3,4-dihydropyridin-4-yl)amino]-6-methoxy-N-[4-(trifluoromethyl)-2-pyridinyl]-3H-benzimidazole-5-carboxamide.

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

The canonical SMILES for 2-[(3,5-dichloro-3,4-dihydropyridin-4-yl)amino]-6-methoxy-N-[4-(trifluoromethyl)-2-pyridinyl]-3H-benzimidazole-5-carboxamide is COc1cc2nc(NC3C(Cl)=CN=CC3Cl)[nH]c2cc1C(=O)Nc1cc(C(F)(F)F)ccn1.

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

The InChIKey is XDVARLHWNZKKQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15Cl2F3N6O2/c1-33-15-6-14-13(28-19(29-14)31-17-11(21)7-26-8-12(17)22)5-10(15)18(32)30-16-4-9(2-3-27-16)20(23,24)25/h2-8,11,17H,1H3,(H,27,30,32)(H2,28,29,31).

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

2-[(3,5-dichloro-3,4-dihydropyridin-4-yl)amino]-6-methoxy-N-[4-(trifluoromethyl)-2-pyridinyl]-3H-benzimidazole-5-carboxamide has a molecular weight of 499.28 g/mol, XLogP of 4.79, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3,5-dichloro-3,4-dihydropyridin-4-yl)amino]-6-methoxy-N-[4-(trifluoromethyl)-2-pyridinyl]-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 90729992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).