4-[1-[[2-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]ethyl]benzoic acid

C27H24F3N3O3 — CID 155390730

IUPAC4-[1-[[2-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]ethyl]benzoic acid
SMILESCCn1nc2cccc(Cc3ccc(C(F)(F)F)cc3)c2c1C(=O)NC(C)c1ccc(C(=O)O)cc1
InChIInChI=1S/C27H24F3N3O3/c1-3-33-24(25(34)31-16(2)18-9-11-19(12-10-18)26(35)36)23-20(5-4-6-22(23)32-33)15-17-7-13-21(14-8-17)27(28,29)30/h4-14,16H,3,15H2,1-2H3,(H,31,34)(H,35,36)
InChIKeyKSCJKMCLEKGUSW-UHFFFAOYSA-N
MW495.50 g/mol
LogP5.86
Rot. Bonds7

About 4-[1-[[2-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]ethyl]benzoic acid

4-[1-[[2-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]ethyl]benzoic acid (PubChem CID 155390730) has the molecular formula C27H24F3N3O3 and a molecular weight of 495.50 g/mol. Its IUPAC name is 4-[1-[[2-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[1-[[2-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]ethyl]benzoic acid
PubChem CID155390730
Molecular FormulaC27H24F3N3O3
Molecular Weight495.50 g/mol
Exact Mass495.18
IUPAC Name4-[1-[[2-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]ethyl]benzoic acid
SMILESCCn1nc2cccc(Cc3ccc(C(F)(F)F)cc3)c2c1C(=O)NC(C)c1ccc(C(=O)O)cc1
InChIInChI=1S/C27H24F3N3O3/c1-3-33-24(25(34)31-16(2)18-9-11-19(12-10-18)26(35)36)23-20(5-4-6-22(23)32-33)15-17-7-13-21(14-8-17)27(28,29)30/h4-14,16H,3,15H2,1-2H3,(H,31,34)(H,35,36)
InChIKeyKSCJKMCLEKGUSW-UHFFFAOYSA-N
XLogP5.86
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.50
LogP ≤ 55.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[[2-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]ethyl]benzoic acid?
The IUPAC name of 4-[1-[[2-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]ethyl]benzoic acid (CID 155390730) is 4-[1-[[2-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]ethyl]benzoic acid.
What is the SMILES notation for 4-[1-[[2-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]ethyl]benzoic acid?
The canonical SMILES for 4-[1-[[2-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]ethyl]benzoic acid is CCn1nc2cccc(Cc3ccc(C(F)(F)F)cc3)c2c1C(=O)NC(C)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[1-[[2-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]ethyl]benzoic acid?
The InChIKey is KSCJKMCLEKGUSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F3N3O3/c1-3-33-24(25(34)31-16(2)18-9-11-19(12-10-18)26(35)36)23-20(5-4-6-22(23)32-33)15-17-7-13-21(14-8-17)27(28,29)30/h4-14,16H,3,15H2,1-2H3,(H,31,34)(H,35,36).
What are the key properties of 4-[1-[[2-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]ethyl]benzoic acid?
4-[1-[[2-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]ethyl]benzoic acid has a molecular weight of 495.50 g/mol, XLogP of 5.86, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[[2-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]ethyl]benzoic acid is sourced from PubChem (CID 155390730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).