4-[[1-propan-2-yl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]cyclohexane-1-carboxylic acid

C26H28F3N3O3 — CID 155402456

IUPAC4-[[1-propan-2-yl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]cyclohexane-1-carboxylic acid
SMILESCC(C)n1nc(C(=O)NC2CCC(C(=O)O)CC2)c2c(Cc3ccc(C(F)(F)F)cc3)cccc21
InChIInChI=1S/C26H28F3N3O3/c1-15(2)32-21-5-3-4-18(14-16-6-10-19(11-7-16)26(27,28)29)22(21)23(31-32)24(33)30-20-12-8-17(9-13-20)25(34)35/h3-7,10-11,15,17,20H,8-9,12-14H2,1-2H3,(H,30,33)(H,34,35)
InChIKeyTVOMOKMNUGBVJP-UHFFFAOYSA-N
MW487.52 g/mol
LogP5.60
Rot. Bonds6

About 4-[[1-propan-2-yl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]cyclohexane-1-carboxylic acid

4-[[1-propan-2-yl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]cyclohexane-1-carboxylic acid (PubChem CID 155402456) has the molecular formula C26H28F3N3O3 and a molecular weight of 487.52 g/mol. Its IUPAC name is 4-[[1-propan-2-yl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[1-propan-2-yl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]cyclohexane-1-carboxylic acid
PubChem CID155402456
Molecular FormulaC26H28F3N3O3
Molecular Weight487.52 g/mol
Exact Mass487.21
IUPAC Name4-[[1-propan-2-yl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]cyclohexane-1-carboxylic acid
SMILESCC(C)n1nc(C(=O)NC2CCC(C(=O)O)CC2)c2c(Cc3ccc(C(F)(F)F)cc3)cccc21
InChIInChI=1S/C26H28F3N3O3/c1-15(2)32-21-5-3-4-18(14-16-6-10-19(11-7-16)26(27,28)29)22(21)23(31-32)24(33)30-20-12-8-17(9-13-20)25(34)35/h3-7,10-11,15,17,20H,8-9,12-14H2,1-2H3,(H,30,33)(H,34,35)
InChIKeyTVOMOKMNUGBVJP-UHFFFAOYSA-N
XLogP5.60
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.52
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[(1S)-1-phenylethyl] 4-[[8-[[4-(trifluoromethyl)phenyl]methyl]imidazo[1,5-a]pyridine-1-carbonyl]amino]cyclohexane-1-carboxylate
CID 155402670
ethane;ethyl 2-[[1-(oxan-2-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylate
CID 155739203
4-[(1S)-1-[[1-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]ethyl]benzoic acid
CID 155390797
2-[[8-[[4-(trifluoromethyl)phenyl]methyl]imidazo[1,5-a]pyridine-1-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid
CID 155390715
methyl 4-[(1S)-1-[[1-(oxan-2-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]ethyl]benzoate
CID 155390818
4-[3-[4-(trifluoromethyl)phenyl]butanoylamino]cyclohexane-1-carboxylic acid
CID 119230390
sodium;ethyl 2-[[4-[[4-(trifluoromethyl)phenyl]methyl]-1H-indazole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylate;2-[[4-[[4-(trifluoromethyl)phenyl]methyl]-1H-indazole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid;hydroxide
CID 167655474
4-[[4-(2-methylpropyl)benzoyl]amino]cyclohexane-1-carboxylic acid
CID 166193453
[(1S)-1-phenylethyl] 5-[[1-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridine-3-carbonyl]amino]cyclooctane-1-carboxylate
CID 155739230
N-cyclopropyl-3-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]benzamide
CID 24535194
ethane;1-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indole-3-carboxylic acid
CID 155739241
4-[[4-(methoxymethyl)benzoyl]amino]cyclohexane-1-carboxylic acid
CID 60809682

Frequently Asked Questions

What is the IUPAC name of 4-[[1-propan-2-yl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[1-propan-2-yl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]cyclohexane-1-carboxylic acid (CID 155402456) is 4-[[1-propan-2-yl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[1-propan-2-yl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[1-propan-2-yl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]cyclohexane-1-carboxylic acid is CC(C)n1nc(C(=O)NC2CCC(C(=O)O)CC2)c2c(Cc3ccc(C(F)(F)F)cc3)cccc21.
What is the InChIKey of 4-[[1-propan-2-yl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]cyclohexane-1-carboxylic acid?
The InChIKey is TVOMOKMNUGBVJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F3N3O3/c1-15(2)32-21-5-3-4-18(14-16-6-10-19(11-7-16)26(27,28)29)22(21)23(31-32)24(33)30-20-12-8-17(9-13-20)25(34)35/h3-7,10-11,15,17,20H,8-9,12-14H2,1-2H3,(H,30,33)(H,34,35).
What are the key properties of 4-[[1-propan-2-yl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]cyclohexane-1-carboxylic acid?
4-[[1-propan-2-yl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]cyclohexane-1-carboxylic acid has a molecular weight of 487.52 g/mol, XLogP of 5.60, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-propan-2-yl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 155402456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).