methyl 4-[acetyl-[1-[2-(4-chlorophenyl)-4,5,6,7-tetrahydroindazol-3-yl]cyclohexyl]amino]-3-(trifluoromethyl)benzoate

C30H31ClF3N3O3 — CID 90886038

IUPACmethyl 4-[acetyl-[1-[2-(4-chlorophenyl)-4,5,6,7-tetrahydroindazol-3-yl]cyclohexyl]amino]-3-(trifluoromethyl)benzoate
SMILESCOC(=O)c1ccc(N(C(C)=O)C2(c3c4c(nn3-c3ccc(Cl)cc3)CCCC4)CCCCC2)c(C(F)(F)F)c1
InChIInChI=1S/C30H31ClF3N3O3/c1-19(38)36(26-15-10-20(28(39)40-2)18-24(26)30(32,33)34)29(16-6-3-7-17-29)27-23-8-4-5-9-25(23)35-37(27)22-13-11-21(31)12-14-22/h10-15,18H,3-9,16-17H2,1-2H3
InChIKeyAWLFSIBCINYLTE-UHFFFAOYSA-N
MW574.04 g/mol
LogP7.42
Rot. Bonds5

About methyl 4-[acetyl-[1-[2-(4-chlorophenyl)-4,5,6,7-tetrahydroindazol-3-yl]cyclohexyl]amino]-3-(trifluoromethyl)benzoate

methyl 4-[acetyl-[1-[2-(4-chlorophenyl)-4,5,6,7-tetrahydroindazol-3-yl]cyclohexyl]amino]-3-(trifluoromethyl)benzoate (PubChem CID 90886038) has the molecular formula C30H31ClF3N3O3 and a molecular weight of 574.04 g/mol. Its IUPAC name is methyl 4-[acetyl-[1-[2-(4-chlorophenyl)-4,5,6,7-tetrahydroindazol-3-yl]cyclohexyl]amino]-3-(trifluoromethyl)benzoate.

Molecular Properties

Compound Namemethyl 4-[acetyl-[1-[2-(4-chlorophenyl)-4,5,6,7-tetrahydroindazol-3-yl]cyclohexyl]amino]-3-(trifluoromethyl)benzoate
PubChem CID90886038
Molecular FormulaC30H31ClF3N3O3
Molecular Weight574.04 g/mol
Exact Mass573.20
IUPAC Namemethyl 4-[acetyl-[1-[2-(4-chlorophenyl)-4,5,6,7-tetrahydroindazol-3-yl]cyclohexyl]amino]-3-(trifluoromethyl)benzoate
SMILESCOC(=O)c1ccc(N(C(C)=O)C2(c3c4c(nn3-c3ccc(Cl)cc3)CCCC4)CCCCC2)c(C(F)(F)F)c1
InChIInChI=1S/C30H31ClF3N3O3/c1-19(38)36(26-15-10-20(28(39)40-2)18-24(26)30(32,33)34)29(16-6-3-7-17-29)27-23-8-4-5-9-25(23)35-37(27)22-13-11-21(31)12-14-22/h10-15,18H,3-9,16-17H2,1-2H3
InChIKeyAWLFSIBCINYLTE-UHFFFAOYSA-N
XLogP7.42
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.04
LogP ≤ 57.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[acetyl-[1-[2-(4-chlorophenyl)-4,5,6,7-tetrahydroindazol-3-yl]cyclohexyl]amino]-3-(trifluoromethyl)benzoate?
The IUPAC name of methyl 4-[acetyl-[1-[2-(4-chlorophenyl)-4,5,6,7-tetrahydroindazol-3-yl]cyclohexyl]amino]-3-(trifluoromethyl)benzoate (CID 90886038) is methyl 4-[acetyl-[1-[2-(4-chlorophenyl)-4,5,6,7-tetrahydroindazol-3-yl]cyclohexyl]amino]-3-(trifluoromethyl)benzoate.
What is the SMILES notation for methyl 4-[acetyl-[1-[2-(4-chlorophenyl)-4,5,6,7-tetrahydroindazol-3-yl]cyclohexyl]amino]-3-(trifluoromethyl)benzoate?
The canonical SMILES for methyl 4-[acetyl-[1-[2-(4-chlorophenyl)-4,5,6,7-tetrahydroindazol-3-yl]cyclohexyl]amino]-3-(trifluoromethyl)benzoate is COC(=O)c1ccc(N(C(C)=O)C2(c3c4c(nn3-c3ccc(Cl)cc3)CCCC4)CCCCC2)c(C(F)(F)F)c1.
What is the InChIKey of methyl 4-[acetyl-[1-[2-(4-chlorophenyl)-4,5,6,7-tetrahydroindazol-3-yl]cyclohexyl]amino]-3-(trifluoromethyl)benzoate?
The InChIKey is AWLFSIBCINYLTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31ClF3N3O3/c1-19(38)36(26-15-10-20(28(39)40-2)18-24(26)30(32,33)34)29(16-6-3-7-17-29)27-23-8-4-5-9-25(23)35-37(27)22-13-11-21(31)12-14-22/h10-15,18H,3-9,16-17H2,1-2H3.
What are the key properties of methyl 4-[acetyl-[1-[2-(4-chlorophenyl)-4,5,6,7-tetrahydroindazol-3-yl]cyclohexyl]amino]-3-(trifluoromethyl)benzoate?
methyl 4-[acetyl-[1-[2-(4-chlorophenyl)-4,5,6,7-tetrahydroindazol-3-yl]cyclohexyl]amino]-3-(trifluoromethyl)benzoate has a molecular weight of 574.04 g/mol, XLogP of 7.42, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[acetyl-[1-[2-(4-chlorophenyl)-4,5,6,7-tetrahydroindazol-3-yl]cyclohexyl]amino]-3-(trifluoromethyl)benzoate is sourced from PubChem (CID 90886038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).