2-[(4-phenoxybenzoyl)amino]-4-propan-2-yl-5-[3-[2-[3-(trifluoromethyl)phenyl]ethyl]phenyl]benzoic acid

C38H32F3NO4 — CID 122634072

IUPAC2-[(4-phenoxybenzoyl)amino]-4-propan-2-yl-5-[3-[2-[3-(trifluoromethyl)phenyl]ethyl]phenyl]benzoic acid
SMILESCC(C)c1cc(NC(=O)c2ccc(Oc3ccccc3)cc2)c(C(=O)O)cc1-c1cccc(CCc2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C38H32F3NO4/c1-24(2)32-23-35(42-36(43)27-16-18-31(19-17-27)46-30-12-4-3-5-13-30)34(37(44)45)22-33(32)28-10-6-8-25(20-28)14-15-26-9-7-11-29(21-26)38(39,40)41/h3-13,16-24H,14-15H2,1-2H3,(H,42,43)(H,44,45)
InChIKeyJYLJXMNJXPPGML-UHFFFAOYSA-N
MW623.67 g/mol
LogP10.02
Rot. Bonds10

About 2-[(4-phenoxybenzoyl)amino]-4-propan-2-yl-5-[3-[2-[3-(trifluoromethyl)phenyl]ethyl]phenyl]benzoic acid

2-[(4-phenoxybenzoyl)amino]-4-propan-2-yl-5-[3-[2-[3-(trifluoromethyl)phenyl]ethyl]phenyl]benzoic acid (PubChem CID 122634072) has the molecular formula C38H32F3NO4 and a molecular weight of 623.67 g/mol. Its IUPAC name is 2-[(4-phenoxybenzoyl)amino]-4-propan-2-yl-5-[3-[2-[3-(trifluoromethyl)phenyl]ethyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[(4-phenoxybenzoyl)amino]-4-propan-2-yl-5-[3-[2-[3-(trifluoromethyl)phenyl]ethyl]phenyl]benzoic acid
PubChem CID122634072
Molecular FormulaC38H32F3NO4
Molecular Weight623.67 g/mol
Exact Mass623.23
IUPAC Name2-[(4-phenoxybenzoyl)amino]-4-propan-2-yl-5-[3-[2-[3-(trifluoromethyl)phenyl]ethyl]phenyl]benzoic acid
SMILESCC(C)c1cc(NC(=O)c2ccc(Oc3ccccc3)cc2)c(C(=O)O)cc1-c1cccc(CCc2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C38H32F3NO4/c1-24(2)32-23-35(42-36(43)27-16-18-31(19-17-27)46-30-12-4-3-5-13-30)34(37(44)45)22-33(32)28-10-6-8-25(20-28)14-15-26-9-7-11-29(21-26)38(39,40)41/h3-13,16-24H,14-15H2,1-2H3,(H,42,43)(H,44,45)
InChIKeyJYLJXMNJXPPGML-UHFFFAOYSA-N
XLogP10.02
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.67
LogP ≤ 510.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-phenoxybenzoyl)amino]-4-propan-2-yl-5-[3-[2-[3-(trifluoromethyl)phenyl]ethyl]phenyl]benzoic acid?
The IUPAC name of 2-[(4-phenoxybenzoyl)amino]-4-propan-2-yl-5-[3-[2-[3-(trifluoromethyl)phenyl]ethyl]phenyl]benzoic acid (CID 122634072) is 2-[(4-phenoxybenzoyl)amino]-4-propan-2-yl-5-[3-[2-[3-(trifluoromethyl)phenyl]ethyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[(4-phenoxybenzoyl)amino]-4-propan-2-yl-5-[3-[2-[3-(trifluoromethyl)phenyl]ethyl]phenyl]benzoic acid?
The canonical SMILES for 2-[(4-phenoxybenzoyl)amino]-4-propan-2-yl-5-[3-[2-[3-(trifluoromethyl)phenyl]ethyl]phenyl]benzoic acid is CC(C)c1cc(NC(=O)c2ccc(Oc3ccccc3)cc2)c(C(=O)O)cc1-c1cccc(CCc2cccc(C(F)(F)F)c2)c1.
What is the InChIKey of 2-[(4-phenoxybenzoyl)amino]-4-propan-2-yl-5-[3-[2-[3-(trifluoromethyl)phenyl]ethyl]phenyl]benzoic acid?
The InChIKey is JYLJXMNJXPPGML-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H32F3NO4/c1-24(2)32-23-35(42-36(43)27-16-18-31(19-17-27)46-30-12-4-3-5-13-30)34(37(44)45)22-33(32)28-10-6-8-25(20-28)14-15-26-9-7-11-29(21-26)38(39,40)41/h3-13,16-24H,14-15H2,1-2H3,(H,42,43)(H,44,45).
What are the key properties of 2-[(4-phenoxybenzoyl)amino]-4-propan-2-yl-5-[3-[2-[3-(trifluoromethyl)phenyl]ethyl]phenyl]benzoic acid?
2-[(4-phenoxybenzoyl)amino]-4-propan-2-yl-5-[3-[2-[3-(trifluoromethyl)phenyl]ethyl]phenyl]benzoic acid has a molecular weight of 623.67 g/mol, XLogP of 10.02, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-phenoxybenzoyl)amino]-4-propan-2-yl-5-[3-[2-[3-(trifluoromethyl)phenyl]ethyl]phenyl]benzoic acid is sourced from PubChem (CID 122634072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).