2-(cyclohexylamino)-4-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-3a,5,7,7a-tetrahydroindazol-1-yl]benzamide

C23H29F3N4O2 — CID 123550595

IUPAC2-(cyclohexylamino)-4-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-3a,5,7,7a-tetrahydroindazol-1-yl]benzamide
SMILESCC1(C)CC(=O)C2C(C(F)(F)F)=NN(c3ccc(C(N)=O)c(NC4CCCCC4)c3)C2C1
InChIInChI=1S/C23H29F3N4O2/c1-22(2)11-17-19(18(31)12-22)20(23(24,25)26)29-30(17)14-8-9-15(21(27)32)16(10-14)28-13-6-4-3-5-7-13/h8-10,13,17,19,28H,3-7,11-12H2,1-2H3,(H2,27,32)
InChIKeyVFPRAAFGLCFXEF-UHFFFAOYSA-N
MW450.51 g/mol
LogP4.64
Rot. Bonds4

About 2-(cyclohexylamino)-4-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-3a,5,7,7a-tetrahydroindazol-1-yl]benzamide

2-(cyclohexylamino)-4-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-3a,5,7,7a-tetrahydroindazol-1-yl]benzamide (PubChem CID 123550595) has the molecular formula C23H29F3N4O2 and a molecular weight of 450.51 g/mol. Its IUPAC name is 2-(cyclohexylamino)-4-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-3a,5,7,7a-tetrahydroindazol-1-yl]benzamide.

Molecular Properties

Compound Name2-(cyclohexylamino)-4-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-3a,5,7,7a-tetrahydroindazol-1-yl]benzamide
PubChem CID123550595
Molecular FormulaC23H29F3N4O2
Molecular Weight450.51 g/mol
Exact Mass450.22
IUPAC Name2-(cyclohexylamino)-4-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-3a,5,7,7a-tetrahydroindazol-1-yl]benzamide
SMILESCC1(C)CC(=O)C2C(C(F)(F)F)=NN(c3ccc(C(N)=O)c(NC4CCCCC4)c3)C2C1
InChIInChI=1S/C23H29F3N4O2/c1-22(2)11-17-19(18(31)12-22)20(23(24,25)26)29-30(17)14-8-9-15(21(27)32)16(10-14)28-13-6-4-3-5-7-13/h8-10,13,17,19,28H,3-7,11-12H2,1-2H3,(H2,27,32)
InChIKeyVFPRAAFGLCFXEF-UHFFFAOYSA-N
XLogP4.64
TPSA87.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.51
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]-2-[(4-oxocyclohexyl)amino]benzamide
CID 66952949
4-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]-2-[(1,1-dioxothian-4-yl)amino]benzamide
CID 11854941
2-[[1-(cyclopropylmethyl)piperidin-4-yl]amino]-4-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]benzamide
CID 25101168
2-(cyclohexylamino)-4-[2,6,6-tris(methylamino)-4-oxo-5,7-dihydroindol-1-yl]benzamide
CID 174552646
2-[[3a-(3-aminopropanoylamino)-1,2,3,4,5,6,7,7a-octahydroinden-5-yl]amino]-4-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]benzamide
CID 173160487
2-[(4-hydroxycyclohexyl)amino]-4-[3-(hydroxymethyl)-6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl]benzamide
CID 59828729
4-[6,6-dimethyl-3-(trifluoromethyl)-5,7-dihydro-4H-indazol-1-yl]-2-[[(3R)-1-prop-2-ynylpiperidin-3-yl]amino]benzamide
CID 118939320
2-[[2-[bis(cyclopropylmethyl)amino]cyclohexyl]amino]-4-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]benzamide
CID 68720970
2-[(1-methylpiperidin-4-yl)amino]-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide
CID 66952812
4-[2,2-dimethyl-4-oxo-6-(trifluoromethyl)-1,3-dihydrocarbazol-9-yl]-2-[(4-hydroxycyclohexyl)amino]benzamide
CID 154242873
4-[3-(aminomethyl)-6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl]-2-[(4-hydroxycyclohexyl)amino]benzamide;methanesulfonic acid
CID 87286388
4-(3,3-dimethyl-1,1-dioxo-2,4,5a,6,7,8,9,9a-octahydrothiopyrano[3,2-b]indol-5-yl)-2-[(4-hydroxycyclohexyl)amino]benzamide
CID 51037977

Frequently Asked Questions

What is the IUPAC name of 2-(cyclohexylamino)-4-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-3a,5,7,7a-tetrahydroindazol-1-yl]benzamide?
The IUPAC name of 2-(cyclohexylamino)-4-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-3a,5,7,7a-tetrahydroindazol-1-yl]benzamide (CID 123550595) is 2-(cyclohexylamino)-4-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-3a,5,7,7a-tetrahydroindazol-1-yl]benzamide.
What is the SMILES notation for 2-(cyclohexylamino)-4-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-3a,5,7,7a-tetrahydroindazol-1-yl]benzamide?
The canonical SMILES for 2-(cyclohexylamino)-4-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-3a,5,7,7a-tetrahydroindazol-1-yl]benzamide is CC1(C)CC(=O)C2C(C(F)(F)F)=NN(c3ccc(C(N)=O)c(NC4CCCCC4)c3)C2C1.
What is the InChIKey of 2-(cyclohexylamino)-4-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-3a,5,7,7a-tetrahydroindazol-1-yl]benzamide?
The InChIKey is VFPRAAFGLCFXEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29F3N4O2/c1-22(2)11-17-19(18(31)12-22)20(23(24,25)26)29-30(17)14-8-9-15(21(27)32)16(10-14)28-13-6-4-3-5-7-13/h8-10,13,17,19,28H,3-7,11-12H2,1-2H3,(H2,27,32).
What are the key properties of 2-(cyclohexylamino)-4-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-3a,5,7,7a-tetrahydroindazol-1-yl]benzamide?
2-(cyclohexylamino)-4-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-3a,5,7,7a-tetrahydroindazol-1-yl]benzamide has a molecular weight of 450.51 g/mol, XLogP of 4.64, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclohexylamino)-4-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-3a,5,7,7a-tetrahydroindazol-1-yl]benzamide is sourced from PubChem (CID 123550595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).