N-[2-[6-(3-chloro-4-fluorophenyl)-4-(6-hydroxy-2-methylhexan-2-yl)-2-pyridinyl]-3,3,3-trifluoropropyl]-4-cyclopropyloxy-3-methoxybenzamide

C32H35ClF4N2O4 — CID 123848505

About N-[2-[6-(3-chloro-4-fluorophenyl)-4-(6-hydroxy-2-methylhexan-2-yl)-2-pyridinyl]-3,3,3-trifluoropropyl]-4-cyclopropyloxy-3-methoxybenzamide

N-[2-[6-(3-chloro-4-fluorophenyl)-4-(6-hydroxy-2-methylhexan-2-yl)-2-pyridinyl]-3,3,3-trifluoropropyl]-4-cyclopropyloxy-3-methoxybenzamide (PubChem CID 123848505) has the molecular formula C32H35ClF4N2O4 and a molecular weight of 623.09 g/mol. Its IUPAC name is N-[2-[6-(3-chloro-4-fluorophenyl)-4-(6-hydroxy-2-methylhexan-2-yl)-2-pyridinyl]-3,3,3-trifluoropropyl]-4-cyclopropyloxy-3-methoxybenzamide.

Molecular Properties

• Compound Name: N-[2-[6-(3-chloro-4-fluorophenyl)-4-(6-hydroxy-2-methylhexan-2-yl)-2-pyridinyl]-3,3,3-trifluoropropyl]-4-cyclopropyloxy-3-methoxybenzamide
• PubChem CID: 123848505
• Molecular Formula: C32H35ClF4N2O4
• Molecular Weight: 623.09 g/mol
• Exact Mass: 622.22
• IUPAC Name: N-[2-[6-(3-chloro-4-fluorophenyl)-4-(6-hydroxy-2-methylhexan-2-yl)-2-pyridinyl]-3,3,3-trifluoropropyl]-4-cyclopropyloxy-3-methoxybenzamide
• SMILES: COc1cc(C(=O)NCC(c2cc(C(C)(C)CCCCO)cc(-c3ccc(F)c(Cl)c3)n2)C(F)(F)F)ccc1OC1CC1
• InChI: InChI=1S/C32H35ClF4N2O4/c1-31(2,12-4-5-13-40)21-16-26(19-6-10-25(34)24(33)14-19)39-27(17-21)23(32(35,36)37)18-38-30(41)20-7-11-28(29(15-20)42-3)43-22-8-9-22/h6-7,10-11,14-17,22-23,40H,4-5,8-9,12-13,18H2,1-3H3,(H,38,41)
• InChIKey: BPWHJGINQNKIME-UHFFFAOYSA-N
• XLogP: 7.61
• TPSA: 80.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.09
LogP ≤ 5	7.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[6-(3-chloro-4-fluorophenyl)-4-(6-hydroxy-2-methylhexan-2-yl)-2-pyridinyl]-3,3,3-trifluoropropyl]-4-cyclopropyloxy-3-methoxybenzamide?

The IUPAC name of N-[2-[6-(3-chloro-4-fluorophenyl)-4-(6-hydroxy-2-methylhexan-2-yl)-2-pyridinyl]-3,3,3-trifluoropropyl]-4-cyclopropyloxy-3-methoxybenzamide (CID 123848505) is N-[2-[6-(3-chloro-4-fluorophenyl)-4-(6-hydroxy-2-methylhexan-2-yl)-2-pyridinyl]-3,3,3-trifluoropropyl]-4-cyclopropyloxy-3-methoxybenzamide.

What is the SMILES notation for N-[2-[6-(3-chloro-4-fluorophenyl)-4-(6-hydroxy-2-methylhexan-2-yl)-2-pyridinyl]-3,3,3-trifluoropropyl]-4-cyclopropyloxy-3-methoxybenzamide?

The canonical SMILES for N-[2-[6-(3-chloro-4-fluorophenyl)-4-(6-hydroxy-2-methylhexan-2-yl)-2-pyridinyl]-3,3,3-trifluoropropyl]-4-cyclopropyloxy-3-methoxybenzamide is COc1cc(C(=O)NCC(c2cc(C(C)(C)CCCCO)cc(-c3ccc(F)c(Cl)c3)n2)C(F)(F)F)ccc1OC1CC1.

What is the InChIKey of N-[2-[6-(3-chloro-4-fluorophenyl)-4-(6-hydroxy-2-methylhexan-2-yl)-2-pyridinyl]-3,3,3-trifluoropropyl]-4-cyclopropyloxy-3-methoxybenzamide?

The InChIKey is BPWHJGINQNKIME-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35ClF4N2O4/c1-31(2,12-4-5-13-40)21-16-26(19-6-10-25(34)24(33)14-19)39-27(17-21)23(32(35,36)37)18-38-30(41)20-7-11-28(29(15-20)42-3)43-22-8-9-22/h6-7,10-11,14-17,22-23,40H,4-5,8-9,12-13,18H2,1-3H3,(H,38,41).

What are the key properties of N-[2-[6-(3-chloro-4-fluorophenyl)-4-(6-hydroxy-2-methylhexan-2-yl)-2-pyridinyl]-3,3,3-trifluoropropyl]-4-cyclopropyloxy-3-methoxybenzamide?

N-[2-[6-(3-chloro-4-fluorophenyl)-4-(6-hydroxy-2-methylhexan-2-yl)-2-pyridinyl]-3,3,3-trifluoropropyl]-4-cyclopropyloxy-3-methoxybenzamide has a molecular weight of 623.09 g/mol, XLogP of 7.61, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[6-(3-chloro-4-fluorophenyl)-4-(6-hydroxy-2-methylhexan-2-yl)-2-pyridinyl]-3,3,3-trifluoropropyl]-4-cyclopropyloxy-3-methoxybenzamide is sourced from PubChem (CID 123848505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).