4-[2,2-dimethyl-4-oxo-6-(trifluoromethyl)-1,3-dihydrocarbazol-9-yl]-2-[(4-hydroxycyclohexyl)amino]benzamide

C28H30F3N3O3 — CID 154242873

IUPAC4-[2,2-dimethyl-4-oxo-6-(trifluoromethyl)-1,3-dihydrocarbazol-9-yl]-2-[(4-hydroxycyclohexyl)amino]benzamide
SMILESCC1(C)CC(=O)c2c(n(-c3ccc(C(N)=O)c(NC4CCC(O)CC4)c3)c3ccc(C(F)(F)F)cc23)C1
InChIInChI=1S/C28H30F3N3O3/c1-27(2)13-23-25(24(36)14-27)20-11-15(28(29,30)31)3-10-22(20)34(23)17-6-9-19(26(32)37)21(12-17)33-16-4-7-18(35)8-5-16/h3,6,9-12,16,18,33,35H,4-5,7-8,13-14H2,1-2H3,(H2,32,37)
InChIKeyFDLVCDKXVQIXEI-UHFFFAOYSA-N
MW513.56 g/mol
LogP5.62
Rot. Bonds4

About 4-[2,2-dimethyl-4-oxo-6-(trifluoromethyl)-1,3-dihydrocarbazol-9-yl]-2-[(4-hydroxycyclohexyl)amino]benzamide

4-[2,2-dimethyl-4-oxo-6-(trifluoromethyl)-1,3-dihydrocarbazol-9-yl]-2-[(4-hydroxycyclohexyl)amino]benzamide (PubChem CID 154242873) has the molecular formula C28H30F3N3O3 and a molecular weight of 513.56 g/mol. Its IUPAC name is 4-[2,2-dimethyl-4-oxo-6-(trifluoromethyl)-1,3-dihydrocarbazol-9-yl]-2-[(4-hydroxycyclohexyl)amino]benzamide.

Molecular Properties

Compound Name4-[2,2-dimethyl-4-oxo-6-(trifluoromethyl)-1,3-dihydrocarbazol-9-yl]-2-[(4-hydroxycyclohexyl)amino]benzamide
PubChem CID154242873
Molecular FormulaC28H30F3N3O3
Molecular Weight513.56 g/mol
Exact Mass513.22
IUPAC Name4-[2,2-dimethyl-4-oxo-6-(trifluoromethyl)-1,3-dihydrocarbazol-9-yl]-2-[(4-hydroxycyclohexyl)amino]benzamide
SMILESCC1(C)CC(=O)c2c(n(-c3ccc(C(N)=O)c(NC4CCC(O)CC4)c3)c3ccc(C(F)(F)F)cc23)C1
InChIInChI=1S/C28H30F3N3O3/c1-27(2)13-23-25(24(36)14-27)20-11-15(28(29,30)31)3-10-22(20)34(23)17-6-9-19(26(32)37)21(12-17)33-16-4-7-18(35)8-5-16/h3,6,9-12,16,18,33,35H,4-5,7-8,13-14H2,1-2H3,(H2,32,37)
InChIKeyFDLVCDKXVQIXEI-UHFFFAOYSA-N
XLogP5.62
TPSA97.35 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.56
LogP ≤ 55.62
H-Bond Donors ≤ 53
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
2-[(4-hydroxycyclohexyl)amino]-4-[3-(hydroxymethyl)-6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl]benzamide
CID 59828729
4-[3-(aminomethyl)-6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl]-2-[(4-hydroxycyclohexyl)amino]benzamide;methanesulfonic acid
CID 87286388
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
4-[6,6-dimethyl-4-oxo-3-(pyridin-2-ylmethyl)-5,7-dihydroindazol-1-yl]-2-[(4-hydroxycyclohexyl)amino]benzamide
CID 59828665
2-[[4-[3-(dimethylamino)propanoylamino]cyclohexyl]amino]-4-(6,6-dimethyl-8-oxo-2,3,5,7-tetrahydro-1H-cyclopenta[b]indol-4-yl)benzamide
CID 51037560
4-(2-hydroxy-6,6-dimethyl-4-oxo-5,7-dihydroindol-1-yl)-2-(oxan-4-ylamino)benzamide
CID 91523991
2-[(1-methylpiperidin-4-yl)amino]-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide
CID 66952812
2-[[(3S,4R)-3,4-dihydroxycyclohexyl]amino]-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide
CID 66952622
[4-[2-carbamoyl-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)anilino]cyclohexyl] acetate
CID 66952698
[2-acetyloxy-4-[4-[2-carbamoyl-5-[2,6,6-trimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindol-1-yl]anilino]cyclohexyl]oxy-4-oxobutyl]-trimethylazanium chloride
CID 118511711

Frequently Asked Questions

What is the IUPAC name of 4-[2,2-dimethyl-4-oxo-6-(trifluoromethyl)-1,3-dihydrocarbazol-9-yl]-2-[(4-hydroxycyclohexyl)amino]benzamide?
The IUPAC name of 4-[2,2-dimethyl-4-oxo-6-(trifluoromethyl)-1,3-dihydrocarbazol-9-yl]-2-[(4-hydroxycyclohexyl)amino]benzamide (CID 154242873) is 4-[2,2-dimethyl-4-oxo-6-(trifluoromethyl)-1,3-dihydrocarbazol-9-yl]-2-[(4-hydroxycyclohexyl)amino]benzamide.
What is the SMILES notation for 4-[2,2-dimethyl-4-oxo-6-(trifluoromethyl)-1,3-dihydrocarbazol-9-yl]-2-[(4-hydroxycyclohexyl)amino]benzamide?
The canonical SMILES for 4-[2,2-dimethyl-4-oxo-6-(trifluoromethyl)-1,3-dihydrocarbazol-9-yl]-2-[(4-hydroxycyclohexyl)amino]benzamide is CC1(C)CC(=O)c2c(n(-c3ccc(C(N)=O)c(NC4CCC(O)CC4)c3)c3ccc(C(F)(F)F)cc23)C1.
What is the InChIKey of 4-[2,2-dimethyl-4-oxo-6-(trifluoromethyl)-1,3-dihydrocarbazol-9-yl]-2-[(4-hydroxycyclohexyl)amino]benzamide?
The InChIKey is FDLVCDKXVQIXEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F3N3O3/c1-27(2)13-23-25(24(36)14-27)20-11-15(28(29,30)31)3-10-22(20)34(23)17-6-9-19(26(32)37)21(12-17)33-16-4-7-18(35)8-5-16/h3,6,9-12,16,18,33,35H,4-5,7-8,13-14H2,1-2H3,(H2,32,37).
What are the key properties of 4-[2,2-dimethyl-4-oxo-6-(trifluoromethyl)-1,3-dihydrocarbazol-9-yl]-2-[(4-hydroxycyclohexyl)amino]benzamide?
4-[2,2-dimethyl-4-oxo-6-(trifluoromethyl)-1,3-dihydrocarbazol-9-yl]-2-[(4-hydroxycyclohexyl)amino]benzamide has a molecular weight of 513.56 g/mol, XLogP of 5.62, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,2-dimethyl-4-oxo-6-(trifluoromethyl)-1,3-dihydrocarbazol-9-yl]-2-[(4-hydroxycyclohexyl)amino]benzamide is sourced from PubChem (CID 154242873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).