4-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-[2-(dimethylamino)ethyl-methylcarbamoyl]-4,5,6,7-tetrahydroindazol-3-yl]cyclohex-3-ene-1-carboxylic acid

C31H36ClF3N4O4 — CID 129094905

IUPAC4-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-[2-(dimethylamino)ethyl-methylcarbamoyl]-4,5,6,7-tetrahydroindazol-3-yl]cyclohex-3-ene-1-carboxylic acid
SMILESCN(C)CCN(C)C(=O)C1CCc2c(C3=CCC(C(=O)O)CC3)nn(C(=O)c3c(Cl)cccc3C3(C(F)(F)F)CC3)c2C1
InChIInChI=1S/C31H36ClF3N4O4/c1-37(2)15-16-38(3)27(40)20-11-12-21-24(17-20)39(36-26(21)18-7-9-19(10-8-18)29(42)43)28(41)25-22(5-4-6-23(25)32)30(13-14-30)31(33,34)35/h4-7,19-20H,8-17H2,1-3H3,(H,42,43)
InChIKeyDKWKGEXEKKKHAZ-UHFFFAOYSA-N
MW621.10 g/mol
LogP5.21
Rot. Bonds8

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

4-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-[2-(dimethylamino)ethyl-methylcarbamoyl]-4,5,6,7-tetrahydroindazol-3-yl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 129094905) has the molecular formula C31H36ClF3N4O4 and a molecular weight of 621.10 g/mol. Its IUPAC name is 4-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-[2-(dimethylamino)ethyl-methylcarbamoyl]-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-(dimethylamino)ethyl-methylcarbamoyl]-4,5,6,7-tetrahydroindazol-3-yl]cyclohex-3-ene-1-carboxylic acid
PubChem CID129094905
Molecular FormulaC31H36ClF3N4O4
Molecular Weight621.10 g/mol
Exact Mass620.24
IUPAC Name4-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-[2-(dimethylamino)ethyl-methylcarbamoyl]-4,5,6,7-tetrahydroindazol-3-yl]cyclohex-3-ene-1-carboxylic acid
SMILESCN(C)CCN(C)C(=O)C1CCc2c(C3=CCC(C(=O)O)CC3)nn(C(=O)c3c(Cl)cccc3C3(C(F)(F)F)CC3)c2C1
InChIInChI=1S/C31H36ClF3N4O4/c1-37(2)15-16-38(3)27(40)20-11-12-21-24(17-20)39(36-26(21)18-7-9-19(10-8-18)29(42)43)28(41)25-22(5-4-6-23(25)32)30(13-14-30)31(33,34)35/h4-7,19-20H,8-17H2,1-3H3,(H,42,43)
InChIKeyDKWKGEXEKKKHAZ-UHFFFAOYSA-N
XLogP5.21
TPSA95.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.10
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

US10221142, Example 21A
CID 122458080
US10221142, Example 21DD
CID 122492557
US10221142, Example 21W
CID 122492564
US10221142, Example 21NN
CID 122492570
US10221142, Example 21E
CID 122492580
US10221142, Example 21R
CID 122492586
US10221142, Example 21N
CID 122492599
US10221142, Example 21J
CID 122492611
US10221142, Example 21G
CID 122492617
US10221142, Example 21Q
CID 122492618
US10221142, Example 21P
CID 122492630
US10221142, Example 21WW
CID 122492636

Frequently Asked Questions

What is the IUPAC name of 4-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-[2-(dimethylamino)ethyl-methylcarbamoyl]-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-(dimethylamino)ethyl-methylcarbamoyl]-4,5,6,7-tetrahydroindazol-3-yl]cyclohex-3-ene-1-carboxylic acid (CID 129094905) is 4-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-[2-(dimethylamino)ethyl-methylcarbamoyl]-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-(dimethylamino)ethyl-methylcarbamoyl]-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-(dimethylamino)ethyl-methylcarbamoyl]-4,5,6,7-tetrahydroindazol-3-yl]cyclohex-3-ene-1-carboxylic acid is CN(C)CCN(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-(dimethylamino)ethyl-methylcarbamoyl]-4,5,6,7-tetrahydroindazol-3-yl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is DKWKGEXEKKKHAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36ClF3N4O4/c1-37(2)15-16-38(3)27(40)20-11-12-21-24(17-20)39(36-26(21)18-7-9-19(10-8-18)29(42)43)28(41)25-22(5-4-6-23(25)32)30(13-14-30)31(33,34)35/h4-7,19-20H,8-17H2,1-3H3,(H,42,43).
What are the key properties of 4-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-[2-(dimethylamino)ethyl-methylcarbamoyl]-4,5,6,7-tetrahydroindazol-3-yl]cyclohex-3-ene-1-carboxylic acid?
4-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-[2-(dimethylamino)ethyl-methylcarbamoyl]-4,5,6,7-tetrahydroindazol-3-yl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 621.10 g/mol, XLogP of 5.21, 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-(dimethylamino)ethyl-methylcarbamoyl]-4,5,6,7-tetrahydroindazol-3-yl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 129094905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).