N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-4-fluoro-2-[(1-methylpiperidin-4-yl)amino]-5-(3-oxa-7-azabicyclo[3.3.1]nonan-7-yl)benzamide

C29H36F4N4O2 — CID 176888795

About N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-4-fluoro-2-[(1-methylpiperidin-4-yl)amino]-5-(3-oxa-7-azabicyclo[3.3.1]nonan-7-yl)benzamide

N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-4-fluoro-2-[(1-methylpiperidin-4-yl)amino]-5-(3-oxa-7-azabicyclo[3.3.1]nonan-7-yl)benzamide (PubChem CID 176888795) has the molecular formula C29H36F4N4O2 and a molecular weight of 548.63 g/mol. Its IUPAC name is N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-4-fluoro-2-[(1-methylpiperidin-4-yl)amino]-5-(3-oxa-7-azabicyclo[3.3.1]nonan-7-yl)benzamide.

Molecular Properties

• Compound Name: N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-4-fluoro-2-[(1-methylpiperidin-4-yl)amino]-5-(3-oxa-7-azabicyclo[3.3.1]nonan-7-yl)benzamide
• PubChem CID: 176888795
• Molecular Formula: C29H36F4N4O2
• Molecular Weight: 548.63 g/mol
• Exact Mass: 548.28
• IUPAC Name: N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-4-fluoro-2-[(1-methylpiperidin-4-yl)amino]-5-(3-oxa-7-azabicyclo[3.3.1]nonan-7-yl)benzamide
• SMILES: C[C@@H](NC(=O)c1cc(N2CC3COCC(C3)C2)c(F)cc1NC1CCN(C)CC1)c1cccc(C(F)F)c1F
• InChI: InChI=1S/C29H36F4N4O2/c1-17(21-4-3-5-22(27(21)31)28(32)33)34-29(38)23-11-26(37-13-18-10-19(14-37)16-39-15-18)24(30)12-25(23)35-20-6-8-36(2)9-7-20/h3-5,11-12,17-20,28,35H,6-10,13-16H2,1-2H3,(H,34,38)/t17-,18?,19?/m1/s1
• InChIKey: ZFJHWLJNPDLNPP-LMDPOFIKSA-N
• XLogP: 5.37
• TPSA: 56.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.63
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-4-fluoro-2-[(1-methylpiperidin-4-yl)amino]-5-(3-oxa-7-azabicyclo[3.3.1]nonan-7-yl)benzamide?

The IUPAC name of N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-4-fluoro-2-[(1-methylpiperidin-4-yl)amino]-5-(3-oxa-7-azabicyclo[3.3.1]nonan-7-yl)benzamide (CID 176888795) is N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-4-fluoro-2-[(1-methylpiperidin-4-yl)amino]-5-(3-oxa-7-azabicyclo[3.3.1]nonan-7-yl)benzamide.

What is the SMILES notation for N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-4-fluoro-2-[(1-methylpiperidin-4-yl)amino]-5-(3-oxa-7-azabicyclo[3.3.1]nonan-7-yl)benzamide?

The canonical SMILES for N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-4-fluoro-2-[(1-methylpiperidin-4-yl)amino]-5-(3-oxa-7-azabicyclo[3.3.1]nonan-7-yl)benzamide is C[C@@H](NC(=O)c1cc(N2CC3COCC(C3)C2)c(F)cc1NC1CCN(C)CC1)c1cccc(C(F)F)c1F.

What is the InChIKey of N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-4-fluoro-2-[(1-methylpiperidin-4-yl)amino]-5-(3-oxa-7-azabicyclo[3.3.1]nonan-7-yl)benzamide?

The InChIKey is ZFJHWLJNPDLNPP-LMDPOFIKSA-N. The full InChI is InChI=1S/C29H36F4N4O2/c1-17(21-4-3-5-22(27(21)31)28(32)33)34-29(38)23-11-26(37-13-18-10-19(14-37)16-39-15-18)24(30)12-25(23)35-20-6-8-36(2)9-7-20/h3-5,11-12,17-20,28,35H,6-10,13-16H2,1-2H3,(H,34,38)/t17-,18?,19?/m1/s1.

What are the key properties of N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-4-fluoro-2-[(1-methylpiperidin-4-yl)amino]-5-(3-oxa-7-azabicyclo[3.3.1]nonan-7-yl)benzamide?

N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-4-fluoro-2-[(1-methylpiperidin-4-yl)amino]-5-(3-oxa-7-azabicyclo[3.3.1]nonan-7-yl)benzamide has a molecular weight of 548.63 g/mol, XLogP of 5.37, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-4-fluoro-2-[(1-methylpiperidin-4-yl)amino]-5-(3-oxa-7-azabicyclo[3.3.1]nonan-7-yl)benzamide is sourced from PubChem (CID 176888795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).