4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(piperidine-1-carbonyl)indazol-3-yl]cyclohex-3-ene-1-carboxylic acid

C28H25ClF3N3O4 — CID 73388258

IUPAC4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(piperidine-1-carbonyl)indazol-3-yl]cyclohex-3-ene-1-carboxylic acid
SMILESO=C(O)C1CC=C(c2nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c3cc(C(=O)N4CCCCC4)ccc23)CC1
InChIInChI=1S/C28H25ClF3N3O4/c29-21-6-4-5-20(28(30,31)32)23(21)26(37)35-22-15-18(25(36)34-13-2-1-3-14-34)11-12-19(22)24(33-35)16-7-9-17(10-8-16)27(38)39/h4-7,11-12,15,17H,1-3,8-10,13-14H2,(H,38,39)
InChIKeyBOJKDICTPGZHJX-UHFFFAOYSA-N
MW559.97 g/mol
LogP6.29
Rot. Bonds4

About 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(piperidine-1-carbonyl)indazol-3-yl]cyclohex-3-ene-1-carboxylic acid

4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(piperidine-1-carbonyl)indazol-3-yl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 73388258) has the molecular formula C28H25ClF3N3O4 and a molecular weight of 559.97 g/mol. Its IUPAC name is 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(piperidine-1-carbonyl)indazol-3-yl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(piperidine-1-carbonyl)indazol-3-yl]cyclohex-3-ene-1-carboxylic acid
PubChem CID73388258
Molecular FormulaC28H25ClF3N3O4
Molecular Weight559.97 g/mol
Exact Mass559.15
IUPAC Name4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(piperidine-1-carbonyl)indazol-3-yl]cyclohex-3-ene-1-carboxylic acid
SMILESO=C(O)C1CC=C(c2nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c3cc(C(=O)N4CCCCC4)ccc23)CC1
InChIInChI=1S/C28H25ClF3N3O4/c29-21-6-4-5-20(28(30,31)32)23(21)26(37)35-22-15-18(25(36)34-13-2-1-3-14-34)11-12-19(22)24(33-35)16-7-9-17(10-8-16)27(38)39/h4-7,11-12,15,17H,1-3,8-10,13-14H2,(H,38,39)
InChIKeyBOJKDICTPGZHJX-UHFFFAOYSA-N
XLogP6.29
TPSA92.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.97
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(2-hydroxyethylcarbamoyl)indazol-3-yl]cyclohex-3-ene-1-carboxylic acid
CID 73293432
4-[1-(2-chloro-6-methylbenzoyl)-6-(3,3-difluoroazetidine-1-carbonyl)indazol-3-yl]cyclohex-3-ene-1-carboxylic acid
CID 118215988
1-[2-chloro-6-(trifluoromethyl)benzoyl]-3-[4-(dihydroxymethyl)cyclohexen-1-yl]-N-methyl-N-propan-2-ylindazole-6-carboxamide
CID 139333309
tert-butyl 4-[1-(2-chloro-6-methylbenzoyl)-6-(3,3-difluoroazetidine-1-carbonyl)indazol-3-yl]cyclohex-3-ene-1-carboxylate;4-[1-(2-chloro-6-methylbenzoyl)-6-(3,3-difluoroazetidine-1-carbonyl)indazol-3-yl]cyclohex-3-ene-1-carboxylic acid;1-(2-chloro-6-methylbenzoyl)-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexen-1-yl]indazole-6-carboxylic acid;3,3-difluoroazetidine
CID 162234072
methyl 4-[6-(dimethylcarbamoyl)-1-[2-methyl-6-(trifluoromethyl)benzoyl]indazol-3-yl]cyclohex-3-ene-1-carboxylate
CID 162593598
tert-butyl (1S)-4-[1-(2-chloro-6-cyclopropylbenzoyl)-6-(3-methylazetidine-1-carbonyl)indazol-3-yl]cyclohex-3-ene-1-carboxylate
CID 118215981
4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-pyrimidin-2-ylindazol-3-yl]benzoic acid
CID 73295762
4-[1-(2-chloro-6-cyclopropylbenzoyl)-6-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydroindazol-3-yl]cyclohex-3-ene-1-carboxylic acid
CID 138625309
methyl 4-[1-(2-chloro-6-methylbenzoyl)-6-(dimethylcarbamoyl)indazol-3-yl]cyclohex-3-ene-1-carboxylate
CID 118215964
4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(3-methylimidazol-4-yl)indazol-3-yl]benzoic acid
CID 90039191
sodium;4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(2-hydroxyethylcarbamoyl)indazol-3-yl]benzoic acid;hydride
CID 173468737
4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-7-fluoroindazol-3-yl]-2-hydroxycyclohex-3-ene-1-carboxylic acid
CID 135337558

Frequently Asked Questions

What is the IUPAC name of 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(piperidine-1-carbonyl)indazol-3-yl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(piperidine-1-carbonyl)indazol-3-yl]cyclohex-3-ene-1-carboxylic acid (CID 73388258) is 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(piperidine-1-carbonyl)indazol-3-yl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(piperidine-1-carbonyl)indazol-3-yl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(piperidine-1-carbonyl)indazol-3-yl]cyclohex-3-ene-1-carboxylic acid is O=C(O)C1CC=C(c2nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c3cc(C(=O)N4CCCCC4)ccc23)CC1.
What is the InChIKey of 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(piperidine-1-carbonyl)indazol-3-yl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is BOJKDICTPGZHJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25ClF3N3O4/c29-21-6-4-5-20(28(30,31)32)23(21)26(37)35-22-15-18(25(36)34-13-2-1-3-14-34)11-12-19(22)24(33-35)16-7-9-17(10-8-16)27(38)39/h4-7,11-12,15,17H,1-3,8-10,13-14H2,(H,38,39).
What are the key properties of 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(piperidine-1-carbonyl)indazol-3-yl]cyclohex-3-ene-1-carboxylic acid?
4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(piperidine-1-carbonyl)indazol-3-yl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 559.97 g/mol, XLogP of 6.29, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(piperidine-1-carbonyl)indazol-3-yl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 73388258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).