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

C27H24F3N3O3 — CID 155390797

IUPAC4-[(1S)-1-[[1-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]ethyl]benzoic acid
SMILESCCn1nc(C(=O)N[C@@H](C)c2ccc(C(=O)O)cc2)c2c(Cc3ccc(C(F)(F)F)cc3)cccc21
InChIInChI=1S/C27H24F3N3O3/c1-3-33-22-6-4-5-20(15-17-7-13-21(14-8-17)27(28,29)30)23(22)24(32-33)25(34)31-16(2)18-9-11-19(12-10-18)26(35)36/h4-14,16H,3,15H2,1-2H3,(H,31,34)(H,35,36)/t16-/m0/s1
InChIKeyRLACTUJWNZXPSL-INIZCTEOSA-N
MW495.50 g/mol
LogP5.86
Rot. Bonds7

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

4-[(1S)-1-[[1-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]ethyl]benzoic acid (PubChem CID 155390797) has the molecular formula C27H24F3N3O3 and a molecular weight of 495.50 g/mol. Its IUPAC name is 4-[(1S)-1-[[1-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[(1S)-1-[[1-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]ethyl]benzoic acid
PubChem CID155390797
Molecular FormulaC27H24F3N3O3
Molecular Weight495.50 g/mol
Exact Mass495.18
IUPAC Name4-[(1S)-1-[[1-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]ethyl]benzoic acid
SMILESCCn1nc(C(=O)N[C@@H](C)c2ccc(C(=O)O)cc2)c2c(Cc3ccc(C(F)(F)F)cc3)cccc21
InChIInChI=1S/C27H24F3N3O3/c1-3-33-22-6-4-5-20(15-17-7-13-21(14-8-17)27(28,29)30)23(22)24(32-33)25(34)31-16(2)18-9-11-19(12-10-18)26(35)36/h4-14,16H,3,15H2,1-2H3,(H,31,34)(H,35,36)/t16-/m0/s1
InChIKeyRLACTUJWNZXPSL-INIZCTEOSA-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

Analyze 4-[(1S)-1-[[1-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]ethyl]benzoic acid with MolForge

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Related Compounds

methyl 4-[(1S)-1-[[1-(oxan-2-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]ethyl]benzoate
CID 155390818
methyl 4-[1-[[2-(2-methylpropyl)-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]ethyl]benzoate
CID 155390777
4-[(1S)-1-[[1,5-dimethyl-3-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carbonyl]amino]ethyl]benzoic acid
CID 149120573
2-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxylic acid
CID 155391692
N-[(1S)-1-(4-methylphenyl)ethyl]-8-[[4-(trifluoromethyl)phenyl]methyl]imidazo[1,5-a]pyridine-1-carboxamide
CID 167695911
sodium;methanol;methyl 4-[(1S)-1-[[4-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]ethyl]benzoate;4-[(1S)-1-[[4-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]ethyl]benzoic acid;hydroxide
CID 167602744
4-[[1-propan-2-yl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]cyclohexane-1-carboxylic acid
CID 155402456
4-[1-[[5-propan-2-yl-3-[[4-(trifluoromethyl)phenyl]methyl]triazole-4-carbonyl]amino]ethyl]benzoic acid
CID 175206160
ethane;1-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indole-3-carboxylic acid
CID 155739241
4-[(1S)-1-[[5-phenyl-3-[[4-(trifluoromethyl)phenyl]methyl]triazole-4-carbonyl]amino]ethyl]benzoic acid
CID 155529786
4-[(1S)-1-[[2,5-dichloro-4-[[4-(trifluoromethyl)phenyl]methyl]thiophene-3-carbonyl]amino]ethyl]benzoic acid
CID 45141385
4-[(1S)-1-[[6-(1,2-oxazol-3-yl)-3-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-4-carbonyl]amino]ethyl]benzoic acid
CID 176772301

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-[[1-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]ethyl]benzoic acid?
The IUPAC name of 4-[(1S)-1-[[1-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]ethyl]benzoic acid (CID 155390797) is 4-[(1S)-1-[[1-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]ethyl]benzoic acid.
What is the SMILES notation for 4-[(1S)-1-[[1-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]ethyl]benzoic acid?
The canonical SMILES for 4-[(1S)-1-[[1-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]ethyl]benzoic acid is CCn1nc(C(=O)N[C@@H](C)c2ccc(C(=O)O)cc2)c2c(Cc3ccc(C(F)(F)F)cc3)cccc21.
What is the InChIKey of 4-[(1S)-1-[[1-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]ethyl]benzoic acid?
The InChIKey is RLACTUJWNZXPSL-INIZCTEOSA-N. The full InChI is InChI=1S/C27H24F3N3O3/c1-3-33-22-6-4-5-20(15-17-7-13-21(14-8-17)27(28,29)30)23(22)24(32-33)25(34)31-16(2)18-9-11-19(12-10-18)26(35)36/h4-14,16H,3,15H2,1-2H3,(H,31,34)(H,35,36)/t16-/m0/s1.
What are the key properties of 4-[(1S)-1-[[1-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]ethyl]benzoic acid?
4-[(1S)-1-[[1-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-[(1S)-1-[[1-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]ethyl]benzoic acid is sourced from PubChem (CID 155390797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).