4-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-[2-methoxyethyl(methyl)carbamoyl]-4,5,6,7-tetrahydroindazol-3-yl]cyclohex-3-ene-1-carboxylic acid

C30H33ClF3N3O5 — CID 129094904

IUPAC4-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-[2-methoxyethyl(methyl)carbamoyl]-4,5,6,7-tetrahydroindazol-3-yl]cyclohex-3-ene-1-carboxylic acid
SMILESCOCCN(C)C(=O)C1CCc2c(C3=CCC(C(=O)O)CC3)nn(C(=O)c3c(Cl)cccc3C3(C(F)(F)F)CC3)c2C1
InChIInChI=1S/C30H33ClF3N3O5/c1-36(14-15-42-2)26(38)19-10-11-20-23(16-19)37(35-25(20)17-6-8-18(9-7-17)28(40)41)27(39)24-21(4-3-5-22(24)31)29(12-13-29)30(32,33)34/h3-6,18-19H,7-16H2,1-2H3,(H,40,41)
InChIKeyWUZURFSSJICFGC-UHFFFAOYSA-N
MW608.06 g/mol
LogP5.30
Rot. Bonds8

About 4-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-[2-methoxyethyl(methyl)carbamoyl]-4,5,6,7-tetrahydroindazol-3-yl]cyclohex-3-ene-1-carboxylic acid

4-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-[2-methoxyethyl(methyl)carbamoyl]-4,5,6,7-tetrahydroindazol-3-yl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 129094904) has the molecular formula C30H33ClF3N3O5 and a molecular weight of 608.06 g/mol. Its IUPAC name is 4-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-[2-methoxyethyl(methyl)carbamoyl]-4,5,6,7-tetrahydroindazol-3-yl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name4-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-[2-methoxyethyl(methyl)carbamoyl]-4,5,6,7-tetrahydroindazol-3-yl]cyclohex-3-ene-1-carboxylic acid
PubChem CID129094904
Molecular FormulaC30H33ClF3N3O5
Molecular Weight608.06 g/mol
Exact Mass607.21
IUPAC Name4-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-[2-methoxyethyl(methyl)carbamoyl]-4,5,6,7-tetrahydroindazol-3-yl]cyclohex-3-ene-1-carboxylic acid
SMILESCOCCN(C)C(=O)C1CCc2c(C3=CCC(C(=O)O)CC3)nn(C(=O)c3c(Cl)cccc3C3(C(F)(F)F)CC3)c2C1
InChIInChI=1S/C30H33ClF3N3O5/c1-36(14-15-42-2)26(38)19-10-11-20-23(16-19)37(35-25(20)17-6-8-18(9-7-17)28(40)41)27(39)24-21(4-3-5-22(24)31)29(12-13-29)30(32,33)34/h3-6,18-19H,7-16H2,1-2H3,(H,40,41)
InChIKeyWUZURFSSJICFGC-UHFFFAOYSA-N
XLogP5.30
TPSA101.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.06
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-[2-methoxyethyl(methyl)carbamoyl]-4,5,6,7-tetrahydroindazol-3-yl]cyclohex-3-ene-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-[2-methoxyethyl(methyl)carbamoyl]-4,5,6,7-tetrahydroindazol-3-yl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 4-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-[2-methoxyethyl(methyl)carbamoyl]-4,5,6,7-tetrahydroindazol-3-yl]cyclohex-3-ene-1-carboxylic acid (CID 129094904) is 4-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-[2-methoxyethyl(methyl)carbamoyl]-4,5,6,7-tetrahydroindazol-3-yl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 4-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-[2-methoxyethyl(methyl)carbamoyl]-4,5,6,7-tetrahydroindazol-3-yl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 4-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-[2-methoxyethyl(methyl)carbamoyl]-4,5,6,7-tetrahydroindazol-3-yl]cyclohex-3-ene-1-carboxylic acid is COCCN(C)C(=O)C1CCc2c(C3=CCC(C(=O)O)CC3)nn(C(=O)c3c(Cl)cccc3C3(C(F)(F)F)CC3)c2C1.
What is the InChIKey of 4-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-[2-methoxyethyl(methyl)carbamoyl]-4,5,6,7-tetrahydroindazol-3-yl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is WUZURFSSJICFGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33ClF3N3O5/c1-36(14-15-42-2)26(38)19-10-11-20-23(16-19)37(35-25(20)17-6-8-18(9-7-17)28(40)41)27(39)24-21(4-3-5-22(24)31)29(12-13-29)30(32,33)34/h3-6,18-19H,7-16H2,1-2H3,(H,40,41).
What are the key properties of 4-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-[2-methoxyethyl(methyl)carbamoyl]-4,5,6,7-tetrahydroindazol-3-yl]cyclohex-3-ene-1-carboxylic acid?
4-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-[2-methoxyethyl(methyl)carbamoyl]-4,5,6,7-tetrahydroindazol-3-yl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 608.06 g/mol, XLogP of 5.30, 8 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-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-[2-methoxyethyl(methyl)carbamoyl]-4,5,6,7-tetrahydroindazol-3-yl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 129094904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).