N-[(1R)-1-(2,6-difluorophenyl)prop-2-enyl]-3-methoxy-4-(1H-pyrazol-4-yl)benzamide;N-[(1R)-1-(2,6-difluorophenyl)propyl]-3-methoxy-4-(1H-pyrazol-4-yl)benzamide;methanol

C41H40F4N6O5 — CID 157425911

About N-[(1R)-1-(2,6-difluorophenyl)prop-2-enyl]-3-methoxy-4-(1H-pyrazol-4-yl)benzamide;N-[(1R)-1-(2,6-difluorophenyl)propyl]-3-methoxy-4-(1H-pyrazol-4-yl)benzamide;methanol

N-[(1R)-1-(2,6-difluorophenyl)prop-2-enyl]-3-methoxy-4-(1H-pyrazol-4-yl)benzamide;N-[(1R)-1-(2,6-difluorophenyl)propyl]-3-methoxy-4-(1H-pyrazol-4-yl)benzamide;methanol (PubChem CID 157425911) has the molecular formula C41H40F4N6O5 and a molecular weight of 772.80 g/mol. Its IUPAC name is N-[(1R)-1-(2,6-difluorophenyl)prop-2-enyl]-3-methoxy-4-(1H-pyrazol-4-yl)benzamide;N-[(1R)-1-(2,6-difluorophenyl)propyl]-3-methoxy-4-(1H-pyrazol-4-yl)benzamide;methanol.

Molecular Properties

• Compound Name: N-[(1R)-1-(2,6-difluorophenyl)prop-2-enyl]-3-methoxy-4-(1H-pyrazol-4-yl)benzamide;N-[(1R)-1-(2,6-difluorophenyl)propyl]-3-methoxy-4-(1H-pyrazol-4-yl)benzamide;methanol
• PubChem CID: 157425911
• Molecular Formula: C41H40F4N6O5
• Molecular Weight: 772.80 g/mol
• Exact Mass: 772.30
• IUPAC Name: N-[(1R)-1-(2,6-difluorophenyl)prop-2-enyl]-3-methoxy-4-(1H-pyrazol-4-yl)benzamide;N-[(1R)-1-(2,6-difluorophenyl)propyl]-3-methoxy-4-(1H-pyrazol-4-yl)benzamide;methanol
• SMILES: C=C[C@@H](NC(=O)c1ccc(-c2cn[nH]c2)c(OC)c1)c1c(F)cccc1F.CC[C@@H](NC(=O)c1ccc(-c2cn[nH]c2)c(OC)c1)c1c(F)cccc1F.CO
• InChI: InChI=1S/C20H19F2N3O2.C20H17F2N3O2.CH4O/c2*1-3-17(19-15(21)5-4-6-16(19)22)25-20(26)12-7-8-14(18(9-12)27-2)13-10-23-24-11-13;1-2/h4-11,17H,3H2,1-2H3,(H,23,24)(H,25,26);3-11,17H,1H2,2H3,(H,23,24)(H,25,26);2H,1H3/t2*17-;/m11./s1
• InChIKey: BPYMJZFKPLPXPN-NCTGSHGJSA-N
• XLogP: 7.87
• TPSA: 154.25 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	772.80
LogP ≤ 5	7.87
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(2,6-difluorophenyl)prop-2-enyl]-3-methoxy-4-(1H-pyrazol-4-yl)benzamide;N-[(1R)-1-(2,6-difluorophenyl)propyl]-3-methoxy-4-(1H-pyrazol-4-yl)benzamide;methanol?

The IUPAC name of N-[(1R)-1-(2,6-difluorophenyl)prop-2-enyl]-3-methoxy-4-(1H-pyrazol-4-yl)benzamide;N-[(1R)-1-(2,6-difluorophenyl)propyl]-3-methoxy-4-(1H-pyrazol-4-yl)benzamide;methanol (CID 157425911) is N-[(1R)-1-(2,6-difluorophenyl)prop-2-enyl]-3-methoxy-4-(1H-pyrazol-4-yl)benzamide;N-[(1R)-1-(2,6-difluorophenyl)propyl]-3-methoxy-4-(1H-pyrazol-4-yl)benzamide;methanol.

What is the SMILES notation for N-[(1R)-1-(2,6-difluorophenyl)prop-2-enyl]-3-methoxy-4-(1H-pyrazol-4-yl)benzamide;N-[(1R)-1-(2,6-difluorophenyl)propyl]-3-methoxy-4-(1H-pyrazol-4-yl)benzamide;methanol?

The canonical SMILES for N-[(1R)-1-(2,6-difluorophenyl)prop-2-enyl]-3-methoxy-4-(1H-pyrazol-4-yl)benzamide;N-[(1R)-1-(2,6-difluorophenyl)propyl]-3-methoxy-4-(1H-pyrazol-4-yl)benzamide;methanol is C=C[C@@H](NC(=O)c1ccc(-c2cn[nH]c2)c(OC)c1)c1c(F)cccc1F.CC[C@@H](NC(=O)c1ccc(-c2cn[nH]c2)c(OC)c1)c1c(F)cccc1F.CO.

What is the InChIKey of N-[(1R)-1-(2,6-difluorophenyl)prop-2-enyl]-3-methoxy-4-(1H-pyrazol-4-yl)benzamide;N-[(1R)-1-(2,6-difluorophenyl)propyl]-3-methoxy-4-(1H-pyrazol-4-yl)benzamide;methanol?

The InChIKey is BPYMJZFKPLPXPN-NCTGSHGJSA-N. The full InChI is InChI=1S/C20H19F2N3O2.C20H17F2N3O2.CH4O/c2*1-3-17(19-15(21)5-4-6-16(19)22)25-20(26)12-7-8-14(18(9-12)27-2)13-10-23-24-11-13;1-2/h4-11,17H,3H2,1-2H3,(H,23,24)(H,25,26);3-11,17H,1H2,2H3,(H,23,24)(H,25,26);2H,1H3/t2*17-;/m11./s1.

What are the key properties of N-[(1R)-1-(2,6-difluorophenyl)prop-2-enyl]-3-methoxy-4-(1H-pyrazol-4-yl)benzamide;N-[(1R)-1-(2,6-difluorophenyl)propyl]-3-methoxy-4-(1H-pyrazol-4-yl)benzamide;methanol?

N-[(1R)-1-(2,6-difluorophenyl)prop-2-enyl]-3-methoxy-4-(1H-pyrazol-4-yl)benzamide;N-[(1R)-1-(2,6-difluorophenyl)propyl]-3-methoxy-4-(1H-pyrazol-4-yl)benzamide;methanol has a molecular weight of 772.80 g/mol, XLogP of 7.87, 12 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-1-(2,6-difluorophenyl)prop-2-enyl]-3-methoxy-4-(1H-pyrazol-4-yl)benzamide;N-[(1R)-1-(2,6-difluorophenyl)propyl]-3-methoxy-4-(1H-pyrazol-4-yl)benzamide;methanol is sourced from PubChem (CID 157425911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).