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

C38H32F3NO5 — CID 122633929

IUPAC2-[(4-phenoxybenzoyl)amino]-4-propan-2-yl-5-[[4-[[4-(trifluoromethyl)phenoxy]methyl]phenyl]methyl]benzoic acid
SMILESCC(C)c1cc(NC(=O)c2ccc(Oc3ccccc3)cc2)c(C(=O)O)cc1Cc1ccc(COc2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C38H32F3NO5/c1-24(2)33-22-35(42-36(43)27-12-16-32(17-13-27)47-31-6-4-3-5-7-31)34(37(44)45)21-28(33)20-25-8-10-26(11-9-25)23-46-30-18-14-29(15-19-30)38(39,40)41/h3-19,21-22,24H,20,23H2,1-2H3,(H,42,43)(H,44,45)
InChIKeyLFERUFYOYAQTHJ-UHFFFAOYSA-N
MW639.67 g/mol
LogP9.74
Rot. Bonds11

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

2-[(4-phenoxybenzoyl)amino]-4-propan-2-yl-5-[[4-[[4-(trifluoromethyl)phenoxy]methyl]phenyl]methyl]benzoic acid (PubChem CID 122633929) has the molecular formula C38H32F3NO5 and a molecular weight of 639.67 g/mol. Its IUPAC name is 2-[(4-phenoxybenzoyl)amino]-4-propan-2-yl-5-[[4-[[4-(trifluoromethyl)phenoxy]methyl]phenyl]methyl]benzoic acid.

Molecular Properties

Compound Name2-[(4-phenoxybenzoyl)amino]-4-propan-2-yl-5-[[4-[[4-(trifluoromethyl)phenoxy]methyl]phenyl]methyl]benzoic acid
PubChem CID122633929
Molecular FormulaC38H32F3NO5
Molecular Weight639.67 g/mol
Exact Mass639.22
IUPAC Name2-[(4-phenoxybenzoyl)amino]-4-propan-2-yl-5-[[4-[[4-(trifluoromethyl)phenoxy]methyl]phenyl]methyl]benzoic acid
SMILESCC(C)c1cc(NC(=O)c2ccc(Oc3ccccc3)cc2)c(C(=O)O)cc1Cc1ccc(COc2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C38H32F3NO5/c1-24(2)33-22-35(42-36(43)27-12-16-32(17-13-27)47-31-6-4-3-5-7-31)34(37(44)45)21-28(33)20-25-8-10-26(11-9-25)23-46-30-18-14-29(15-19-30)38(39,40)41/h3-19,21-22,24H,20,23H2,1-2H3,(H,42,43)(H,44,45)
InChIKeyLFERUFYOYAQTHJ-UHFFFAOYSA-N
XLogP9.74
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.67
LogP ≤ 59.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-phenoxybenzoyl)amino]-4-propan-2-yl-5-[[4-[[4-(trifluoromethyl)phenoxy]methyl]phenyl]methyl]benzoic acid?
The IUPAC name of 2-[(4-phenoxybenzoyl)amino]-4-propan-2-yl-5-[[4-[[4-(trifluoromethyl)phenoxy]methyl]phenyl]methyl]benzoic acid (CID 122633929) is 2-[(4-phenoxybenzoyl)amino]-4-propan-2-yl-5-[[4-[[4-(trifluoromethyl)phenoxy]methyl]phenyl]methyl]benzoic acid.
What is the SMILES notation for 2-[(4-phenoxybenzoyl)amino]-4-propan-2-yl-5-[[4-[[4-(trifluoromethyl)phenoxy]methyl]phenyl]methyl]benzoic acid?
The canonical SMILES for 2-[(4-phenoxybenzoyl)amino]-4-propan-2-yl-5-[[4-[[4-(trifluoromethyl)phenoxy]methyl]phenyl]methyl]benzoic acid is CC(C)c1cc(NC(=O)c2ccc(Oc3ccccc3)cc2)c(C(=O)O)cc1Cc1ccc(COc2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of 2-[(4-phenoxybenzoyl)amino]-4-propan-2-yl-5-[[4-[[4-(trifluoromethyl)phenoxy]methyl]phenyl]methyl]benzoic acid?
The InChIKey is LFERUFYOYAQTHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H32F3NO5/c1-24(2)33-22-35(42-36(43)27-12-16-32(17-13-27)47-31-6-4-3-5-7-31)34(37(44)45)21-28(33)20-25-8-10-26(11-9-25)23-46-30-18-14-29(15-19-30)38(39,40)41/h3-19,21-22,24H,20,23H2,1-2H3,(H,42,43)(H,44,45).
What are the key properties of 2-[(4-phenoxybenzoyl)amino]-4-propan-2-yl-5-[[4-[[4-(trifluoromethyl)phenoxy]methyl]phenyl]methyl]benzoic acid?
2-[(4-phenoxybenzoyl)amino]-4-propan-2-yl-5-[[4-[[4-(trifluoromethyl)phenoxy]methyl]phenyl]methyl]benzoic acid has a molecular weight of 639.67 g/mol, XLogP of 9.74, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-phenoxybenzoyl)amino]-4-propan-2-yl-5-[[4-[[4-(trifluoromethyl)phenoxy]methyl]phenyl]methyl]benzoic acid is sourced from PubChem (CID 122633929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).