N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-5-[(2R)-4,4-difluoro-2-methylpyrrolidin-1-yl]-4-fluoro-2-[(1-methylpiperidin-4-yl)amino]benzamide

C27H32F6N4O — CID 170630289

About N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-5-[(2R)-4,4-difluoro-2-methylpyrrolidin-1-yl]-4-fluoro-2-[(1-methylpiperidin-4-yl)amino]benzamide

N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-5-[(2R)-4,4-difluoro-2-methylpyrrolidin-1-yl]-4-fluoro-2-[(1-methylpiperidin-4-yl)amino]benzamide (PubChem CID 170630289) has the molecular formula C27H32F6N4O and a molecular weight of 542.57 g/mol. Its IUPAC name is N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-5-[(2R)-4,4-difluoro-2-methylpyrrolidin-1-yl]-4-fluoro-2-[(1-methylpiperidin-4-yl)amino]benzamide.

Molecular Properties

• Compound Name: N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-5-[(2R)-4,4-difluoro-2-methylpyrrolidin-1-yl]-4-fluoro-2-[(1-methylpiperidin-4-yl)amino]benzamide
• PubChem CID: 170630289
• Molecular Formula: C27H32F6N4O
• Molecular Weight: 542.57 g/mol
• Exact Mass: 542.25
• IUPAC Name: N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-5-[(2R)-4,4-difluoro-2-methylpyrrolidin-1-yl]-4-fluoro-2-[(1-methylpiperidin-4-yl)amino]benzamide
• SMILES: C[C@@H]1CC(F)(F)CN1c1cc(C(=O)N[C@H](C)c2cccc(C(F)F)c2F)c(NC2CCN(C)CC2)cc1F
• InChI: InChI=1S/C27H32F6N4O/c1-15-13-27(32,33)14-37(15)23-11-20(22(12-21(23)28)35-17-7-9-36(3)10-8-17)26(38)34-16(2)18-5-4-6-19(24(18)29)25(30)31/h4-6,11-12,15-17,25,35H,7-10,13-14H2,1-3H3,(H,34,38)/t15-,16-/m1/s1
• InChIKey: APYUBGCQEXMHHN-HZPDHXFCSA-N
• XLogP: 6.13
• TPSA: 47.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.57
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-5-[(2R)-4,4-difluoro-2-methylpyrrolidin-1-yl]-4-fluoro-2-[(1-methylpiperidin-4-yl)amino]benzamide?

The IUPAC name of N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-5-[(2R)-4,4-difluoro-2-methylpyrrolidin-1-yl]-4-fluoro-2-[(1-methylpiperidin-4-yl)amino]benzamide (CID 170630289) is N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-5-[(2R)-4,4-difluoro-2-methylpyrrolidin-1-yl]-4-fluoro-2-[(1-methylpiperidin-4-yl)amino]benzamide.

What is the SMILES notation for N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-5-[(2R)-4,4-difluoro-2-methylpyrrolidin-1-yl]-4-fluoro-2-[(1-methylpiperidin-4-yl)amino]benzamide?

The canonical SMILES for N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-5-[(2R)-4,4-difluoro-2-methylpyrrolidin-1-yl]-4-fluoro-2-[(1-methylpiperidin-4-yl)amino]benzamide is C[C@@H]1CC(F)(F)CN1c1cc(C(=O)N[C@H](C)c2cccc(C(F)F)c2F)c(NC2CCN(C)CC2)cc1F.

What is the InChIKey of N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-5-[(2R)-4,4-difluoro-2-methylpyrrolidin-1-yl]-4-fluoro-2-[(1-methylpiperidin-4-yl)amino]benzamide?

The InChIKey is APYUBGCQEXMHHN-HZPDHXFCSA-N. The full InChI is InChI=1S/C27H32F6N4O/c1-15-13-27(32,33)14-37(15)23-11-20(22(12-21(23)28)35-17-7-9-36(3)10-8-17)26(38)34-16(2)18-5-4-6-19(24(18)29)25(30)31/h4-6,11-12,15-17,25,35H,7-10,13-14H2,1-3H3,(H,34,38)/t15-,16-/m1/s1.

What are the key properties of N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-5-[(2R)-4,4-difluoro-2-methylpyrrolidin-1-yl]-4-fluoro-2-[(1-methylpiperidin-4-yl)amino]benzamide?

N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-5-[(2R)-4,4-difluoro-2-methylpyrrolidin-1-yl]-4-fluoro-2-[(1-methylpiperidin-4-yl)amino]benzamide has a molecular weight of 542.57 g/mol, XLogP of 6.13, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-5-[(2R)-4,4-difluoro-2-methylpyrrolidin-1-yl]-4-fluoro-2-[(1-methylpiperidin-4-yl)amino]benzamide is sourced from PubChem (CID 170630289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).