N-[3-[(2-chloro-5-fluorophenyl)-(methylamino)methyl]-6-fluoro-4-formylnaphthalen-2-yl]-3-fluoro-5-(trifluoromethyl)benzamide

C27H17ClF6N2O2 — CID 170750576

About N-[3-[(2-chloro-5-fluorophenyl)-(methylamino)methyl]-6-fluoro-4-formylnaphthalen-2-yl]-3-fluoro-5-(trifluoromethyl)benzamide

N-[3-[(2-chloro-5-fluorophenyl)-(methylamino)methyl]-6-fluoro-4-formylnaphthalen-2-yl]-3-fluoro-5-(trifluoromethyl)benzamide (PubChem CID 170750576) has the molecular formula C27H17ClF6N2O2 and a molecular weight of 550.89 g/mol. Its IUPAC name is N-[3-[(2-chloro-5-fluorophenyl)-(methylamino)methyl]-6-fluoro-4-formylnaphthalen-2-yl]-3-fluoro-5-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[3-[(2-chloro-5-fluorophenyl)-(methylamino)methyl]-6-fluoro-4-formylnaphthalen-2-yl]-3-fluoro-5-(trifluoromethyl)benzamide
• PubChem CID: 170750576
• Molecular Formula: C27H17ClF6N2O2
• Molecular Weight: 550.89 g/mol
• Exact Mass: 550.09
• IUPAC Name: N-[3-[(2-chloro-5-fluorophenyl)-(methylamino)methyl]-6-fluoro-4-formylnaphthalen-2-yl]-3-fluoro-5-(trifluoromethyl)benzamide
• SMILES: CNC(c1cc(F)ccc1Cl)c1c(NC(=O)c2cc(F)cc(C(F)(F)F)c2)cc2ccc(F)cc2c1C=O
• InChI: InChI=1S/C27H17ClF6N2O2/c1-35-25(20-11-17(30)4-5-22(20)28)24-21(12-37)19-10-16(29)3-2-13(19)8-23(24)36-26(38)14-6-15(27(32,33)34)9-18(31)7-14/h2-12,25,35H,1H3,(H,36,38)
• InChIKey: WAXJUNRARRKTFY-UHFFFAOYSA-N
• XLogP: 7.30
• TPSA: 58.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.89
LogP ≤ 5	7.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[(2-chloro-5-fluorophenyl)-(methylamino)methyl]-6-fluoro-4-formylnaphthalen-2-yl]-3-fluoro-5-(trifluoromethyl)benzamide?

The IUPAC name of N-[3-[(2-chloro-5-fluorophenyl)-(methylamino)methyl]-6-fluoro-4-formylnaphthalen-2-yl]-3-fluoro-5-(trifluoromethyl)benzamide (CID 170750576) is N-[3-[(2-chloro-5-fluorophenyl)-(methylamino)methyl]-6-fluoro-4-formylnaphthalen-2-yl]-3-fluoro-5-(trifluoromethyl)benzamide.

What is the SMILES notation for N-[3-[(2-chloro-5-fluorophenyl)-(methylamino)methyl]-6-fluoro-4-formylnaphthalen-2-yl]-3-fluoro-5-(trifluoromethyl)benzamide?

The canonical SMILES for N-[3-[(2-chloro-5-fluorophenyl)-(methylamino)methyl]-6-fluoro-4-formylnaphthalen-2-yl]-3-fluoro-5-(trifluoromethyl)benzamide is CNC(c1cc(F)ccc1Cl)c1c(NC(=O)c2cc(F)cc(C(F)(F)F)c2)cc2ccc(F)cc2c1C=O.

What is the InChIKey of N-[3-[(2-chloro-5-fluorophenyl)-(methylamino)methyl]-6-fluoro-4-formylnaphthalen-2-yl]-3-fluoro-5-(trifluoromethyl)benzamide?

The InChIKey is WAXJUNRARRKTFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H17ClF6N2O2/c1-35-25(20-11-17(30)4-5-22(20)28)24-21(12-37)19-10-16(29)3-2-13(19)8-23(24)36-26(38)14-6-15(27(32,33)34)9-18(31)7-14/h2-12,25,35H,1H3,(H,36,38).

What are the key properties of N-[3-[(2-chloro-5-fluorophenyl)-(methylamino)methyl]-6-fluoro-4-formylnaphthalen-2-yl]-3-fluoro-5-(trifluoromethyl)benzamide?

N-[3-[(2-chloro-5-fluorophenyl)-(methylamino)methyl]-6-fluoro-4-formylnaphthalen-2-yl]-3-fluoro-5-(trifluoromethyl)benzamide has a molecular weight of 550.89 g/mol, XLogP of 7.30, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(2-chloro-5-fluorophenyl)-(methylamino)methyl]-6-fluoro-4-formylnaphthalen-2-yl]-3-fluoro-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 170750576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).