N-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2-cyclopropyl-2-hydroxyethyl]-3-methoxy-4-(1,2,4-triazol-1-ylmethyl)benzamide

C28H27ClFN5O4 — CID 134323111

About N-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2-cyclopropyl-2-hydroxyethyl]-3-methoxy-4-(1,2,4-triazol-1-ylmethyl)benzamide

N-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2-cyclopropyl-2-hydroxyethyl]-3-methoxy-4-(1,2,4-triazol-1-ylmethyl)benzamide (PubChem CID 134323111) has the molecular formula C28H27ClFN5O4 and a molecular weight of 552.01 g/mol. Its IUPAC name is N-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2-cyclopropyl-2-hydroxyethyl]-3-methoxy-4-(1,2,4-triazol-1-ylmethyl)benzamide.

Molecular Properties

• Compound Name: N-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2-cyclopropyl-2-hydroxyethyl]-3-methoxy-4-(1,2,4-triazol-1-ylmethyl)benzamide
• PubChem CID: 134323111
• Molecular Formula: C28H27ClFN5O4
• Molecular Weight: 552.01 g/mol
• Exact Mass: 551.17
• IUPAC Name: N-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2-cyclopropyl-2-hydroxyethyl]-3-methoxy-4-(1,2,4-triazol-1-ylmethyl)benzamide
• SMILES: COc1cc(C(=O)NCC(O)(c2ccc(OC)c(-c3ccc(F)c(Cl)c3)n2)C2CC2)ccc1Cn1cncn1
• InChI: InChI=1S/C28H27ClFN5O4/c1-38-23-9-10-25(34-26(23)17-5-8-22(30)21(29)11-17)28(37,20-6-7-20)14-32-27(36)18-3-4-19(24(12-18)39-2)13-35-16-31-15-33-35/h3-5,8-12,15-16,20,37H,6-7,13-14H2,1-2H3,(H,32,36)
• InChIKey: DIWCCZDDKQCPRT-UHFFFAOYSA-N
• XLogP: 4.23
• TPSA: 111.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.01
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2-cyclopropyl-2-hydroxyethyl]-3-methoxy-4-(1,2,4-triazol-1-ylmethyl)benzamide?

The IUPAC name of N-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2-cyclopropyl-2-hydroxyethyl]-3-methoxy-4-(1,2,4-triazol-1-ylmethyl)benzamide (CID 134323111) is N-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2-cyclopropyl-2-hydroxyethyl]-3-methoxy-4-(1,2,4-triazol-1-ylmethyl)benzamide.

What is the SMILES notation for N-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2-cyclopropyl-2-hydroxyethyl]-3-methoxy-4-(1,2,4-triazol-1-ylmethyl)benzamide?

The canonical SMILES for N-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2-cyclopropyl-2-hydroxyethyl]-3-methoxy-4-(1,2,4-triazol-1-ylmethyl)benzamide is COc1cc(C(=O)NCC(O)(c2ccc(OC)c(-c3ccc(F)c(Cl)c3)n2)C2CC2)ccc1Cn1cncn1.

What is the InChIKey of N-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2-cyclopropyl-2-hydroxyethyl]-3-methoxy-4-(1,2,4-triazol-1-ylmethyl)benzamide?

The InChIKey is DIWCCZDDKQCPRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClFN5O4/c1-38-23-9-10-25(34-26(23)17-5-8-22(30)21(29)11-17)28(37,20-6-7-20)14-32-27(36)18-3-4-19(24(12-18)39-2)13-35-16-31-15-33-35/h3-5,8-12,15-16,20,37H,6-7,13-14H2,1-2H3,(H,32,36).

What are the key properties of N-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2-cyclopropyl-2-hydroxyethyl]-3-methoxy-4-(1,2,4-triazol-1-ylmethyl)benzamide?

N-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2-cyclopropyl-2-hydroxyethyl]-3-methoxy-4-(1,2,4-triazol-1-ylmethyl)benzamide has a molecular weight of 552.01 g/mol, XLogP of 4.23, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2-cyclopropyl-2-hydroxyethyl]-3-methoxy-4-(1,2,4-triazol-1-ylmethyl)benzamide is sourced from PubChem (CID 134323111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).