4-[[[1-[(2-phenyl-1,3-thiazol-4-yl)methyl]-5-(trifluoromethyl)indole-7-carbonyl]amino]methyl]benzoic acid

C28H20F3N3O3S — CID 44516278

IUPAC4-[[[1-[(2-phenyl-1,3-thiazol-4-yl)methyl]-5-(trifluoromethyl)indole-7-carbonyl]amino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CNC(=O)c2cc(C(F)(F)F)cc3ccn(Cc4csc(-c5ccccc5)n4)c23)cc1
InChIInChI=1S/C28H20F3N3O3S/c29-28(30,31)21-12-20-10-11-34(15-22-16-38-26(33-22)18-4-2-1-3-5-18)24(20)23(13-21)25(35)32-14-17-6-8-19(9-7-17)27(36)37/h1-13,16H,14-15H2,(H,32,35)(H,36,37)
InChIKeyJZRBODMMXCBBNY-UHFFFAOYSA-N
MW535.55 g/mol
LogP6.46
Rot. Bonds7

About 4-[[[1-[(2-phenyl-1,3-thiazol-4-yl)methyl]-5-(trifluoromethyl)indole-7-carbonyl]amino]methyl]benzoic acid

4-[[[1-[(2-phenyl-1,3-thiazol-4-yl)methyl]-5-(trifluoromethyl)indole-7-carbonyl]amino]methyl]benzoic acid (PubChem CID 44516278) has the molecular formula C28H20F3N3O3S and a molecular weight of 535.55 g/mol. Its IUPAC name is 4-[[[1-[(2-phenyl-1,3-thiazol-4-yl)methyl]-5-(trifluoromethyl)indole-7-carbonyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[1-[(2-phenyl-1,3-thiazol-4-yl)methyl]-5-(trifluoromethyl)indole-7-carbonyl]amino]methyl]benzoic acid
PubChem CID44516278
Molecular FormulaC28H20F3N3O3S
Molecular Weight535.55 g/mol
Exact Mass535.12
IUPAC Name4-[[[1-[(2-phenyl-1,3-thiazol-4-yl)methyl]-5-(trifluoromethyl)indole-7-carbonyl]amino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CNC(=O)c2cc(C(F)(F)F)cc3ccn(Cc4csc(-c5ccccc5)n4)c23)cc1
InChIInChI=1S/C28H20F3N3O3S/c29-28(30,31)21-12-20-10-11-34(15-22-16-38-26(33-22)18-4-2-1-3-5-18)24(20)23(13-21)25(35)32-14-17-6-8-19(9-7-17)27(36)37/h1-13,16H,14-15H2,(H,32,35)(H,36,37)
InChIKeyJZRBODMMXCBBNY-UHFFFAOYSA-N
XLogP6.46
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.55
LogP ≤ 56.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[[1-[(2-phenyl-1,3-thiazol-4-yl)methyl]-5-(trifluoromethyl)indole-7-carbonyl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[[1-[(2-phenyl-1,3-thiazol-4-yl)methyl]-5-(trifluoromethyl)indole-7-carbonyl]amino]methyl]benzoic acid (CID 44516278) is 4-[[[1-[(2-phenyl-1,3-thiazol-4-yl)methyl]-5-(trifluoromethyl)indole-7-carbonyl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[1-[(2-phenyl-1,3-thiazol-4-yl)methyl]-5-(trifluoromethyl)indole-7-carbonyl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[[1-[(2-phenyl-1,3-thiazol-4-yl)methyl]-5-(trifluoromethyl)indole-7-carbonyl]amino]methyl]benzoic acid is O=C(O)c1ccc(CNC(=O)c2cc(C(F)(F)F)cc3ccn(Cc4csc(-c5ccccc5)n4)c23)cc1.
What is the InChIKey of 4-[[[1-[(2-phenyl-1,3-thiazol-4-yl)methyl]-5-(trifluoromethyl)indole-7-carbonyl]amino]methyl]benzoic acid?
The InChIKey is JZRBODMMXCBBNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20F3N3O3S/c29-28(30,31)21-12-20-10-11-34(15-22-16-38-26(33-22)18-4-2-1-3-5-18)24(20)23(13-21)25(35)32-14-17-6-8-19(9-7-17)27(36)37/h1-13,16H,14-15H2,(H,32,35)(H,36,37).
What are the key properties of 4-[[[1-[(2-phenyl-1,3-thiazol-4-yl)methyl]-5-(trifluoromethyl)indole-7-carbonyl]amino]methyl]benzoic acid?
4-[[[1-[(2-phenyl-1,3-thiazol-4-yl)methyl]-5-(trifluoromethyl)indole-7-carbonyl]amino]methyl]benzoic acid has a molecular weight of 535.55 g/mol, XLogP of 6.46, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[1-[(2-phenyl-1,3-thiazol-4-yl)methyl]-5-(trifluoromethyl)indole-7-carbonyl]amino]methyl]benzoic acid is sourced from PubChem (CID 44516278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).