ACLWBUKEAWTZOR-UHFFFAOYSA-N

C₄₃H₃₆F₃N₅O₄ — CID 157071354

About ACLWBUKEAWTZOR-UHFFFAOYSA-N

ACLWBUKEAWTZOR-UHFFFAOYSA-N (PubChem CID 157071354) has the molecular formula C₄₃H₃₆F₃N₅O₄ and a molecular weight of 743.79 g/mol. Its IUPAC name is N-[1-[4-(4-methoxyphenyl)phenyl]ethyl]-2-methyl-1,8-naphthyridine-3-carboxamide;[3-(trifluoromethyl)phenyl]methyl 2-methyl-1,8-naphthyridine-3-carboxylate.

Molecular Properties

• Compound Name: ACLWBUKEAWTZOR-UHFFFAOYSA-N
• PubChem CID: 157071354
• Molecular Formula: C₄₃H₃₆F₃N₅O₄
• Molecular Weight: 743.79 g/mol
• Exact Mass: 743.27
• IUPAC Name: N-[1-[4-(4-methoxyphenyl)phenyl]ethyl]-2-methyl-1,8-naphthyridine-3-carboxamide;[3-(trifluoromethyl)phenyl]methyl 2-methyl-1,8-naphthyridine-3-carboxylate
• SMILES: COc1ccc(-c2ccc(C(C)NC(=O)c3cc4cccnc4nc3C)cc2)cc1.Cc1nc2ncccc2cc1C(=O)OCc1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C25H23N3O2.C18H13F3N2O2/c1-16(18-6-8-19(9-7-18)20-10-12-22(30-3)13-11-20)28-25(29)23-15-21-5-4-14-26-24(21)27-17(23)2;1-11-15(9-13-5-3-7-22-16(13)23-11)17(24)25-10-12-4-2-6-14(8-12)18(19,20)21/h4-16H,1-3H3,(H,28,29);2-9H,10H2,1H3
• InChIKey: ACLWBUKEAWTZOR-UHFFFAOYSA-N
• XLogP: 9.42
• TPSA: 116.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	743.79
LogP ≤ 5	9.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ACLWBUKEAWTZOR-UHFFFAOYSA-N?

The IUPAC name of ACLWBUKEAWTZOR-UHFFFAOYSA-N (CID 157071354) is N-[1-[4-(4-methoxyphenyl)phenyl]ethyl]-2-methyl-1,8-naphthyridine-3-carboxamide;[3-(trifluoromethyl)phenyl]methyl 2-methyl-1,8-naphthyridine-3-carboxylate.

What is the SMILES notation for ACLWBUKEAWTZOR-UHFFFAOYSA-N?

The canonical SMILES for ACLWBUKEAWTZOR-UHFFFAOYSA-N is COc1ccc(-c2ccc(C(C)NC(=O)c3cc4cccnc4nc3C)cc2)cc1.Cc1nc2ncccc2cc1C(=O)OCc1cccc(C(F)(F)F)c1.

What is the InChIKey of ACLWBUKEAWTZOR-UHFFFAOYSA-N?

The InChIKey is ACLWBUKEAWTZOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O2.C18H13F3N2O2/c1-16(18-6-8-19(9-7-18)20-10-12-22(30-3)13-11-20)28-25(29)23-15-21-5-4-14-26-24(21)27-17(23)2;1-11-15(9-13-5-3-7-22-16(13)23-11)17(24)25-10-12-4-2-6-14(8-12)18(19,20)21/h4-16H,1-3H3,(H,28,29);2-9H,10H2,1H3.

What are the key properties of ACLWBUKEAWTZOR-UHFFFAOYSA-N?

ACLWBUKEAWTZOR-UHFFFAOYSA-N has a molecular weight of 743.79 g/mol, XLogP of 9.42, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ACLWBUKEAWTZOR-UHFFFAOYSA-N is sourced from PubChem (CID 157071354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 157071354 — identifiers, structure, computed properties (public domain)

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