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

C36H30F3N3O5 — CID 122634047

IUPAC2-[(4-phenoxybenzoyl)amino]-4-propan-2-yl-5-[[5-[[4-(trifluoromethyl)phenyl]methylamino]-3-pyridinyl]oxy]benzoic acid
SMILESCC(C)c1cc(NC(=O)c2ccc(Oc3ccccc3)cc2)c(C(=O)O)cc1Oc1cncc(NCc2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C36H30F3N3O5/c1-22(2)30-17-32(42-34(43)24-10-14-28(15-11-24)46-27-6-4-3-5-7-27)31(35(44)45)18-33(30)47-29-16-26(20-40-21-29)41-19-23-8-12-25(13-9-23)36(37,38)39/h3-18,20-22,41H,19H2,1-2H3,(H,42,43)(H,44,45)
InChIKeyJEWMAOFQXJFGKY-UHFFFAOYSA-N
MW641.65 g/mol
LogP9.37
Rot. Bonds11

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

2-[(4-phenoxybenzoyl)amino]-4-propan-2-yl-5-[[5-[[4-(trifluoromethyl)phenyl]methylamino]-3-pyridinyl]oxy]benzoic acid (PubChem CID 122634047) has the molecular formula C36H30F3N3O5 and a molecular weight of 641.65 g/mol. Its IUPAC name is 2-[(4-phenoxybenzoyl)amino]-4-propan-2-yl-5-[[5-[[4-(trifluoromethyl)phenyl]methylamino]-3-pyridinyl]oxy]benzoic acid.

Molecular Properties

Compound Name2-[(4-phenoxybenzoyl)amino]-4-propan-2-yl-5-[[5-[[4-(trifluoromethyl)phenyl]methylamino]-3-pyridinyl]oxy]benzoic acid
PubChem CID122634047
Molecular FormulaC36H30F3N3O5
Molecular Weight641.65 g/mol
Exact Mass641.21
IUPAC Name2-[(4-phenoxybenzoyl)amino]-4-propan-2-yl-5-[[5-[[4-(trifluoromethyl)phenyl]methylamino]-3-pyridinyl]oxy]benzoic acid
SMILESCC(C)c1cc(NC(=O)c2ccc(Oc3ccccc3)cc2)c(C(=O)O)cc1Oc1cncc(NCc2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C36H30F3N3O5/c1-22(2)30-17-32(42-34(43)24-10-14-28(15-11-24)46-27-6-4-3-5-7-27)31(35(44)45)18-33(30)47-29-16-26(20-40-21-29)41-19-23-8-12-25(13-9-23)36(37,38)39/h3-18,20-22,41H,19H2,1-2H3,(H,42,43)(H,44,45)
InChIKeyJEWMAOFQXJFGKY-UHFFFAOYSA-N
XLogP9.37
TPSA109.78 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.65
LogP ≤ 59.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-[(4-phenoxybenzoyl)amino]-4-propan-2-yl-5-[[5-[[4-(trifluoromethyl)phenyl]methylamino]-3-pyridinyl]oxy]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(4-phenoxybenzoyl)amino]-4-propan-2-yl-5-[4-[[3-(trifluoromethyl)phenoxy]methyl]phenoxy]benzoic acid
CID 122634021
2-[(4-phenoxybenzoyl)amino]-4-propan-2-yl-5-[[6-[[3-(trifluoromethyl)phenoxy]methyl]-3-pyridinyl]methyl]benzoic acid
CID 122633918
2-[(4-phenoxybenzoyl)amino]-4-propan-2-yl-5-[4-[2-[3-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]benzoic acid
CID 122634065
2-benzamido-4-[4-(trifluoromethyl)phenoxy]benzoic acid
CID 67342854
5-[(4-chlorophenyl)methylamino]-N-(2-propan-2-ylphenyl)pyridine-3-carboxamide
CID 109234113
N-[2-methyl-4-[[4-(trifluoromethyl)phenyl]methylamino]phenyl]benzamide
CID 175986266
5-(benzylamino)-N-(2-ethoxyphenyl)pyridine-3-carboxamide
CID 109231887
N-[2-methyl-5-propan-2-yl-4-[3-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]phenyl]-4-phenoxybenzamide
CID 145175045
5-(benzylamino)-N-(3-methoxyphenyl)pyridine-3-carboxamide
CID 109231885
2-(4-phenoxyanilino)-4-propan-2-yl-5-[4-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]benzoic acid
CID 122641984
4-tert-butyl-N-(2-phenoxyphenyl)benzamide
CID 903986
4-tert-butyl-N-(4-phenoxyphenyl)benzamide
CID 675709

Frequently Asked Questions

What is the IUPAC name of 2-[(4-phenoxybenzoyl)amino]-4-propan-2-yl-5-[[5-[[4-(trifluoromethyl)phenyl]methylamino]-3-pyridinyl]oxy]benzoic acid?
The IUPAC name of 2-[(4-phenoxybenzoyl)amino]-4-propan-2-yl-5-[[5-[[4-(trifluoromethyl)phenyl]methylamino]-3-pyridinyl]oxy]benzoic acid (CID 122634047) is 2-[(4-phenoxybenzoyl)amino]-4-propan-2-yl-5-[[5-[[4-(trifluoromethyl)phenyl]methylamino]-3-pyridinyl]oxy]benzoic acid.
What is the SMILES notation for 2-[(4-phenoxybenzoyl)amino]-4-propan-2-yl-5-[[5-[[4-(trifluoromethyl)phenyl]methylamino]-3-pyridinyl]oxy]benzoic acid?
The canonical SMILES for 2-[(4-phenoxybenzoyl)amino]-4-propan-2-yl-5-[[5-[[4-(trifluoromethyl)phenyl]methylamino]-3-pyridinyl]oxy]benzoic acid is CC(C)c1cc(NC(=O)c2ccc(Oc3ccccc3)cc2)c(C(=O)O)cc1Oc1cncc(NCc2ccc(C(F)(F)F)cc2)c1.
What is the InChIKey of 2-[(4-phenoxybenzoyl)amino]-4-propan-2-yl-5-[[5-[[4-(trifluoromethyl)phenyl]methylamino]-3-pyridinyl]oxy]benzoic acid?
The InChIKey is JEWMAOFQXJFGKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H30F3N3O5/c1-22(2)30-17-32(42-34(43)24-10-14-28(15-11-24)46-27-6-4-3-5-7-27)31(35(44)45)18-33(30)47-29-16-26(20-40-21-29)41-19-23-8-12-25(13-9-23)36(37,38)39/h3-18,20-22,41H,19H2,1-2H3,(H,42,43)(H,44,45).
What are the key properties of 2-[(4-phenoxybenzoyl)amino]-4-propan-2-yl-5-[[5-[[4-(trifluoromethyl)phenyl]methylamino]-3-pyridinyl]oxy]benzoic acid?
2-[(4-phenoxybenzoyl)amino]-4-propan-2-yl-5-[[5-[[4-(trifluoromethyl)phenyl]methylamino]-3-pyridinyl]oxy]benzoic acid has a molecular weight of 641.65 g/mol, XLogP of 9.37, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-phenoxybenzoyl)amino]-4-propan-2-yl-5-[[5-[[4-(trifluoromethyl)phenyl]methylamino]-3-pyridinyl]oxy]benzoic acid is sourced from PubChem (CID 122634047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).