2-[[4-(4-fluorophenyl)benzoyl]amino]-4-propan-2-yl-5-[4-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]benzoic acid

C37H29F4NO4 — CID 122633917

IUPAC2-[[4-(4-fluorophenyl)benzoyl]amino]-4-propan-2-yl-5-[4-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]benzoic acid
SMILESCC(C)c1cc(NC(=O)c2ccc(-c3ccc(F)cc3)cc2)c(C(=O)O)cc1-c1ccc(COc2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C37H29F4NO4/c1-22(2)31-20-34(42-35(43)27-12-10-24(11-13-27)25-14-16-29(38)17-15-25)33(36(44)45)19-32(31)26-8-6-23(7-9-26)21-46-30-5-3-4-28(18-30)37(39,40)41/h3-20,22H,21H2,1-2H3,(H,42,43)(H,44,45)
InChIKeyZJSHWUMNMYZZIH-UHFFFAOYSA-N
MW627.63 g/mol
LogP9.83
Rot. Bonds9

About 2-[[4-(4-fluorophenyl)benzoyl]amino]-4-propan-2-yl-5-[4-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]benzoic acid

2-[[4-(4-fluorophenyl)benzoyl]amino]-4-propan-2-yl-5-[4-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]benzoic acid (PubChem CID 122633917) has the molecular formula C37H29F4NO4 and a molecular weight of 627.63 g/mol. Its IUPAC name is 2-[[4-(4-fluorophenyl)benzoyl]amino]-4-propan-2-yl-5-[4-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[[4-(4-fluorophenyl)benzoyl]amino]-4-propan-2-yl-5-[4-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]benzoic acid
PubChem CID122633917
Molecular FormulaC37H29F4NO4
Molecular Weight627.63 g/mol
Exact Mass627.20
IUPAC Name2-[[4-(4-fluorophenyl)benzoyl]amino]-4-propan-2-yl-5-[4-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]benzoic acid
SMILESCC(C)c1cc(NC(=O)c2ccc(-c3ccc(F)cc3)cc2)c(C(=O)O)cc1-c1ccc(COc2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C37H29F4NO4/c1-22(2)31-20-34(42-35(43)27-12-10-24(11-13-27)25-14-16-29(38)17-15-25)33(36(44)45)19-32(31)26-8-6-23(7-9-26)21-46-30-5-3-4-28(18-30)37(39,40)41/h3-20,22H,21H2,1-2H3,(H,42,43)(H,44,45)
InChIKeyZJSHWUMNMYZZIH-UHFFFAOYSA-N
XLogP9.83
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.63
LogP ≤ 59.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-fluorophenyl)benzoyl]amino]-4-propan-2-yl-5-[4-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]benzoic acid?
The IUPAC name of 2-[[4-(4-fluorophenyl)benzoyl]amino]-4-propan-2-yl-5-[4-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]benzoic acid (CID 122633917) is 2-[[4-(4-fluorophenyl)benzoyl]amino]-4-propan-2-yl-5-[4-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[[4-(4-fluorophenyl)benzoyl]amino]-4-propan-2-yl-5-[4-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[[4-(4-fluorophenyl)benzoyl]amino]-4-propan-2-yl-5-[4-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]benzoic acid is CC(C)c1cc(NC(=O)c2ccc(-c3ccc(F)cc3)cc2)c(C(=O)O)cc1-c1ccc(COc2cccc(C(F)(F)F)c2)cc1.
What is the InChIKey of 2-[[4-(4-fluorophenyl)benzoyl]amino]-4-propan-2-yl-5-[4-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]benzoic acid?
The InChIKey is ZJSHWUMNMYZZIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H29F4NO4/c1-22(2)31-20-34(42-35(43)27-12-10-24(11-13-27)25-14-16-29(38)17-15-25)33(36(44)45)19-32(31)26-8-6-23(7-9-26)21-46-30-5-3-4-28(18-30)37(39,40)41/h3-20,22H,21H2,1-2H3,(H,42,43)(H,44,45).
What are the key properties of 2-[[4-(4-fluorophenyl)benzoyl]amino]-4-propan-2-yl-5-[4-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]benzoic acid?
2-[[4-(4-fluorophenyl)benzoyl]amino]-4-propan-2-yl-5-[4-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]benzoic acid has a molecular weight of 627.63 g/mol, XLogP of 9.83, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-fluorophenyl)benzoyl]amino]-4-propan-2-yl-5-[4-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]benzoic acid is sourced from PubChem (CID 122633917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).