4-fluoro-N-[(1R)-1-(3-fluorophenyl)-1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-[4-(2H-tetrazol-5-yl)phenyl]ethyl]-3-(trifluoromethyl)benzamide

C30H18F9N5O — CID 89296713

About 4-fluoro-N-[(1R)-1-(3-fluorophenyl)-1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-[4-(2H-tetrazol-5-yl)phenyl]ethyl]-3-(trifluoromethyl)benzamide

4-fluoro-N-[(1R)-1-(3-fluorophenyl)-1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-[4-(2H-tetrazol-5-yl)phenyl]ethyl]-3-(trifluoromethyl)benzamide (PubChem CID 89296713) has the molecular formula C30H18F9N5O and a molecular weight of 635.49 g/mol. Its IUPAC name is 4-fluoro-N-[(1R)-1-(3-fluorophenyl)-1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-[4-(2H-tetrazol-5-yl)phenyl]ethyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: 4-fluoro-N-[(1R)-1-(3-fluorophenyl)-1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-[4-(2H-tetrazol-5-yl)phenyl]ethyl]-3-(trifluoromethyl)benzamide
• PubChem CID: 89296713
• Molecular Formula: C30H18F9N5O
• Molecular Weight: 635.49 g/mol
• Exact Mass: 635.14
• IUPAC Name: 4-fluoro-N-[(1R)-1-(3-fluorophenyl)-1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-[4-(2H-tetrazol-5-yl)phenyl]ethyl]-3-(trifluoromethyl)benzamide
• SMILES: O=C(N[C@@](Cc1ccc(-c2nn[nH]n2)cc1)(c1cccc(F)c1)c1ccc(F)c(C(F)(F)F)c1)c1ccc(F)c(C(F)(F)F)c1
• InChI: InChI=1S/C30H18F9N5O/c31-21-3-1-2-19(13-21)28(20-9-11-25(33)23(14-20)30(37,38)39,15-16-4-6-17(7-5-16)26-41-43-44-42-26)40-27(45)18-8-10-24(32)22(12-18)29(34,35)36/h1-14H,15H2,(H,40,45)(H,41,42,43,44)/t28-/m0/s1
• InChIKey: MIMLJNHNGKLSNY-NDEPHWFRSA-N
• XLogP: 7.24
• TPSA: 83.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.49
LogP ≤ 5	7.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[(1R)-1-(3-fluorophenyl)-1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-[4-(2H-tetrazol-5-yl)phenyl]ethyl]-3-(trifluoromethyl)benzamide?

The IUPAC name of 4-fluoro-N-[(1R)-1-(3-fluorophenyl)-1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-[4-(2H-tetrazol-5-yl)phenyl]ethyl]-3-(trifluoromethyl)benzamide (CID 89296713) is 4-fluoro-N-[(1R)-1-(3-fluorophenyl)-1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-[4-(2H-tetrazol-5-yl)phenyl]ethyl]-3-(trifluoromethyl)benzamide.

What is the SMILES notation for 4-fluoro-N-[(1R)-1-(3-fluorophenyl)-1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-[4-(2H-tetrazol-5-yl)phenyl]ethyl]-3-(trifluoromethyl)benzamide?

The canonical SMILES for 4-fluoro-N-[(1R)-1-(3-fluorophenyl)-1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-[4-(2H-tetrazol-5-yl)phenyl]ethyl]-3-(trifluoromethyl)benzamide is O=C(N[C@@](Cc1ccc(-c2nn[nH]n2)cc1)(c1cccc(F)c1)c1ccc(F)c(C(F)(F)F)c1)c1ccc(F)c(C(F)(F)F)c1.

What is the InChIKey of 4-fluoro-N-[(1R)-1-(3-fluorophenyl)-1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-[4-(2H-tetrazol-5-yl)phenyl]ethyl]-3-(trifluoromethyl)benzamide?

The InChIKey is MIMLJNHNGKLSNY-NDEPHWFRSA-N. The full InChI is InChI=1S/C30H18F9N5O/c31-21-3-1-2-19(13-21)28(20-9-11-25(33)23(14-20)30(37,38)39,15-16-4-6-17(7-5-16)26-41-43-44-42-26)40-27(45)18-8-10-24(32)22(12-18)29(34,35)36/h1-14H,15H2,(H,40,45)(H,41,42,43,44)/t28-/m0/s1.

What are the key properties of 4-fluoro-N-[(1R)-1-(3-fluorophenyl)-1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-[4-(2H-tetrazol-5-yl)phenyl]ethyl]-3-(trifluoromethyl)benzamide?

4-fluoro-N-[(1R)-1-(3-fluorophenyl)-1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-[4-(2H-tetrazol-5-yl)phenyl]ethyl]-3-(trifluoromethyl)benzamide has a molecular weight of 635.49 g/mol, XLogP of 7.24, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-fluoro-N-[(1R)-1-(3-fluorophenyl)-1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-[4-(2H-tetrazol-5-yl)phenyl]ethyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 89296713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).