4-[[[6-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[3,2-e][1,3]benzoxazole-5-carbonyl]amino]methyl]benzoic acid

C26H18F3N3O4 — CID 176772329

IUPAC4-[[[6-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[3,2-e][1,3]benzoxazole-5-carbonyl]amino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CNC(=O)c2cc3ocnc3c3ccn(Cc4ccc(C(F)(F)F)cc4)c23)cc1
InChIInChI=1S/C26H18F3N3O4/c27-26(28,29)18-7-3-16(4-8-18)13-32-10-9-19-22-21(36-14-31-22)11-20(23(19)32)24(33)30-12-15-1-5-17(6-2-15)25(34)35/h1-11,14H,12-13H2,(H,30,33)(H,34,35)
InChIKeyHBZOJQJRWVHCDE-UHFFFAOYSA-N
MW493.44 g/mol
LogP5.48
Rot. Bonds6

About 4-[[[6-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[3,2-e][1,3]benzoxazole-5-carbonyl]amino]methyl]benzoic acid

4-[[[6-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[3,2-e][1,3]benzoxazole-5-carbonyl]amino]methyl]benzoic acid (PubChem CID 176772329) has the molecular formula C26H18F3N3O4 and a molecular weight of 493.44 g/mol. Its IUPAC name is 4-[[[6-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[3,2-e][1,3]benzoxazole-5-carbonyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[6-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[3,2-e][1,3]benzoxazole-5-carbonyl]amino]methyl]benzoic acid
PubChem CID176772329
Molecular FormulaC26H18F3N3O4
Molecular Weight493.44 g/mol
Exact Mass493.12
IUPAC Name4-[[[6-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[3,2-e][1,3]benzoxazole-5-carbonyl]amino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CNC(=O)c2cc3ocnc3c3ccn(Cc4ccc(C(F)(F)F)cc4)c23)cc1
InChIInChI=1S/C26H18F3N3O4/c27-26(28,29)18-7-3-16(4-8-18)13-32-10-9-19-22-21(36-14-31-22)11-20(23(19)32)24(33)30-12-15-1-5-17(6-2-15)25(34)35/h1-11,14H,12-13H2,(H,30,33)(H,34,35)
InChIKeyHBZOJQJRWVHCDE-UHFFFAOYSA-N
XLogP5.48
TPSA97.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.44
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[[[6-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[3,2-e][1,3]benzoxazole-5-carbonyl]amino]methyl]benzoic acid with MolForge

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Related Compounds

4-[[[5-(3-dimethylphosphorylphenyl)-1-[[4-(trifluoromethyl)phenyl]methyl]indole-7-carbonyl]amino]methyl]benzoic acid
CID 176772063
4-[[[1-[(3-chlorophenyl)methyl]-5-[3-(trifluoromethyl)phenyl]indole-7-carbonyl]amino]methyl]benzoic acid
CID 176773014
2-chloro-N-[[4-(trifluoromethyl)phenyl]methyl]furan-3-carboxamide
CID 106686763
4-[[[6-thiophen-2-yl-3-[[4-(trifluoromethyl)phenyl]methyl]benzotriazole-4-carbonyl]amino]methyl]benzoic acid
CID 176772794
4-[[[1-[(4-chlorophenyl)methyl]-5-methoxyindole-7-carbonyl]amino]methyl]benzoic acid
CID 58306903
4-[[[4-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]methyl]benzoic acid
CID 155402746
5-chloro-2-fluoro-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide
CID 25403062
N-[[4-(trifluoromethyl)phenyl]methyl]benzamide
CID 22225397
4-[1-[[6-[(4-chlorophenyl)methyl]pyrrolo[3,2-e][1,2]benzoxazole-5-carbonyl]amino]cyclopropyl]benzoic acid
CID 176773305
N-[2-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methylamino]-2-oxoethyl]-4-(trifluoromethyl)benzamide
CID 86891478
N-(pyridin-4-ylmethyl)-4-(trifluoromethyl)benzamide
CID 12883301
4-[[[4-phenoxy-1-(quinolin-7-ylmethyl)indole-7-carbonyl]amino]methyl]benzoic acid
CID 176771784

Frequently Asked Questions

What is the IUPAC name of 4-[[[6-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[3,2-e][1,3]benzoxazole-5-carbonyl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[[6-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[3,2-e][1,3]benzoxazole-5-carbonyl]amino]methyl]benzoic acid (CID 176772329) is 4-[[[6-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[3,2-e][1,3]benzoxazole-5-carbonyl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[6-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[3,2-e][1,3]benzoxazole-5-carbonyl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[[6-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[3,2-e][1,3]benzoxazole-5-carbonyl]amino]methyl]benzoic acid is O=C(O)c1ccc(CNC(=O)c2cc3ocnc3c3ccn(Cc4ccc(C(F)(F)F)cc4)c23)cc1.
What is the InChIKey of 4-[[[6-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[3,2-e][1,3]benzoxazole-5-carbonyl]amino]methyl]benzoic acid?
The InChIKey is HBZOJQJRWVHCDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18F3N3O4/c27-26(28,29)18-7-3-16(4-8-18)13-32-10-9-19-22-21(36-14-31-22)11-20(23(19)32)24(33)30-12-15-1-5-17(6-2-15)25(34)35/h1-11,14H,12-13H2,(H,30,33)(H,34,35).
What are the key properties of 4-[[[6-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[3,2-e][1,3]benzoxazole-5-carbonyl]amino]methyl]benzoic acid?
4-[[[6-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[3,2-e][1,3]benzoxazole-5-carbonyl]amino]methyl]benzoic acid has a molecular weight of 493.44 g/mol, XLogP of 5.48, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[6-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[3,2-e][1,3]benzoxazole-5-carbonyl]amino]methyl]benzoic acid is sourced from PubChem (CID 176772329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).