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

C28H25ClF3N3O5 — CID 73388023

IUPAC4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(2-methylmorpholine-4-carbonyl)indazol-3-yl]cyclohex-3-ene-1-carboxylic acid
SMILESCC1CN(C(=O)c2ccc3c(C4=CCC(C(=O)O)CC4)nn(C(=O)c4c(Cl)cccc4C(F)(F)F)c3c2)CCO1
InChIInChI=1S/C28H25ClF3N3O5/c1-15-14-34(11-12-40-15)25(36)18-9-10-19-22(13-18)35(33-24(19)16-5-7-17(8-6-16)27(38)39)26(37)23-20(28(30,31)32)3-2-4-21(23)29/h2-5,9-10,13,15,17H,6-8,11-12,14H2,1H3,(H,38,39)
InChIKeyDDQRUXMBXOJJAC-UHFFFAOYSA-N
MW575.97 g/mol
LogP5.53
Rot. Bonds4

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

4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(2-methylmorpholine-4-carbonyl)indazol-3-yl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 73388023) has the molecular formula C28H25ClF3N3O5 and a molecular weight of 575.97 g/mol. Its IUPAC name is 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(2-methylmorpholine-4-carbonyl)indazol-3-yl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(2-methylmorpholine-4-carbonyl)indazol-3-yl]cyclohex-3-ene-1-carboxylic acid
PubChem CID73388023
Molecular FormulaC28H25ClF3N3O5
Molecular Weight575.97 g/mol
Exact Mass575.14
IUPAC Name4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(2-methylmorpholine-4-carbonyl)indazol-3-yl]cyclohex-3-ene-1-carboxylic acid
SMILESCC1CN(C(=O)c2ccc3c(C4=CCC(C(=O)O)CC4)nn(C(=O)c4c(Cl)cccc4C(F)(F)F)c3c2)CCO1
InChIInChI=1S/C28H25ClF3N3O5/c1-15-14-34(11-12-40-15)25(36)18-9-10-19-22(13-18)35(33-24(19)16-5-7-17(8-6-16)27(38)39)26(37)23-20(28(30,31)32)3-2-4-21(23)29/h2-5,9-10,13,15,17H,6-8,11-12,14H2,1H3,(H,38,39)
InChIKeyDDQRUXMBXOJJAC-UHFFFAOYSA-N
XLogP5.53
TPSA101.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.97
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

Sodium;4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(2-hydroxyethylcarbamoyl)indazol-3-yl]benzoate
CID 68279056
4-[1-[2-Chloro-6-(trifluoromethyl)benzoyl]-4-fluoroindazol-3-yl]cyclohex-3-ene-1-carboxylic acid
CID 73293431
(3R,4S)-1-(1-(2-chloro-6-(trifluoromethyl)benzoyl)-4-fluoro-1H-indazol-3-yl)-3-hydroxypiperidine-4-carboxylic acid
CID 90058650
(3S,4R)-1-(1-(2-chloro-6-(trifluoromethyl)benzoyl)-4-fluoro-1H-indazol-3-yl)-3-hydroxypiperidine-4-carboxylic acid
CID 90058651
(3R,4R)-1-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-4-fluoroindazol-3-yl]-3-hydroxypiperidine-4-carboxylic acid
CID 90058801
US10221142, Example 12A-A
CID 122458016
US10221142, Example 21E
CID 122492580
US10221142, Example 21N
CID 122492599
US10221142, Example 21J
CID 122492611
US10221142, Example 21TT
CID 122492890
US10287272, Example 5W
CID 129094863
US10287272, Example 5CC
CID 129094879

Frequently Asked Questions

What is the IUPAC name of 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(2-methylmorpholine-4-carbonyl)indazol-3-yl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(2-methylmorpholine-4-carbonyl)indazol-3-yl]cyclohex-3-ene-1-carboxylic acid (CID 73388023) is 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(2-methylmorpholine-4-carbonyl)indazol-3-yl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(2-methylmorpholine-4-carbonyl)indazol-3-yl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(2-methylmorpholine-4-carbonyl)indazol-3-yl]cyclohex-3-ene-1-carboxylic acid is CC1CN(C(=O)c2ccc3c(C4=CCC(C(=O)O)CC4)nn(C(=O)c4c(Cl)cccc4C(F)(F)F)c3c2)CCO1.
What is the InChIKey of 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(2-methylmorpholine-4-carbonyl)indazol-3-yl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is DDQRUXMBXOJJAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25ClF3N3O5/c1-15-14-34(11-12-40-15)25(36)18-9-10-19-22(13-18)35(33-24(19)16-5-7-17(8-6-16)27(38)39)26(37)23-20(28(30,31)32)3-2-4-21(23)29/h2-5,9-10,13,15,17H,6-8,11-12,14H2,1H3,(H,38,39).
What are the key properties of 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(2-methylmorpholine-4-carbonyl)indazol-3-yl]cyclohex-3-ene-1-carboxylic acid?
4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(2-methylmorpholine-4-carbonyl)indazol-3-yl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 575.97 g/mol, XLogP of 5.53, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(2-methylmorpholine-4-carbonyl)indazol-3-yl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 73388023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).