2-[[4-(2,3-dihydroxypropoxy)cyclohexyl]-[(3,5-dimethoxyphenyl)methyl]amino]-4-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]benzamide

C35H43F3N4O7 — CID 66953032

IUPAC2-[[4-(2,3-dihydroxypropoxy)cyclohexyl]-[(3,5-dimethoxyphenyl)methyl]amino]-4-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]benzamide
SMILESCOc1cc(CN(c2cc(-n3nc(C(F)(F)F)c4c3CC(C)(C)CC4=O)ccc2C(N)=O)C2CCC(OCC(O)CO)CC2)cc(OC)c1
InChIInChI=1S/C35H43F3N4O7/c1-34(2)15-29-31(30(45)16-34)32(35(36,37)38)40-42(29)22-7-10-27(33(39)46)28(13-22)41(17-20-11-25(47-3)14-26(12-20)48-4)21-5-8-24(9-6-21)49-19-23(44)18-43/h7,10-14,21,23-24,43-44H,5-6,8-9,15-19H2,1-4H3,(H2,39,46)
InChIKeyDDJRYFOQCMGUTC-UHFFFAOYSA-N
MW688.74 g/mol
LogP4.85
Rot. Bonds12

About 2-[[4-(2,3-dihydroxypropoxy)cyclohexyl]-[(3,5-dimethoxyphenyl)methyl]amino]-4-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]benzamide

2-[[4-(2,3-dihydroxypropoxy)cyclohexyl]-[(3,5-dimethoxyphenyl)methyl]amino]-4-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]benzamide (PubChem CID 66953032) has the molecular formula C35H43F3N4O7 and a molecular weight of 688.74 g/mol. Its IUPAC name is 2-[[4-(2,3-dihydroxypropoxy)cyclohexyl]-[(3,5-dimethoxyphenyl)methyl]amino]-4-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]benzamide.

Molecular Properties

Compound Name2-[[4-(2,3-dihydroxypropoxy)cyclohexyl]-[(3,5-dimethoxyphenyl)methyl]amino]-4-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]benzamide
PubChem CID66953032
Molecular FormulaC35H43F3N4O7
Molecular Weight688.74 g/mol
Exact Mass688.31
IUPAC Name2-[[4-(2,3-dihydroxypropoxy)cyclohexyl]-[(3,5-dimethoxyphenyl)methyl]amino]-4-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]benzamide
SMILESCOc1cc(CN(c2cc(-n3nc(C(F)(F)F)c4c3CC(C)(C)CC4=O)ccc2C(N)=O)C2CCC(OCC(O)CO)CC2)cc(OC)c1
InChIInChI=1S/C35H43F3N4O7/c1-34(2)15-29-31(30(45)16-34)32(35(36,37)38)40-42(29)22-7-10-27(33(39)46)28(13-22)41(17-20-11-25(47-3)14-26(12-20)48-4)21-5-8-24(9-6-21)49-19-23(44)18-43/h7,10-14,21,23-24,43-44H,5-6,8-9,15-19H2,1-4H3,(H2,39,46)
InChIKeyDDJRYFOQCMGUTC-UHFFFAOYSA-N
XLogP4.85
TPSA149.37 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500688.74
LogP ≤ 54.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 2-[[4-(2,3-dihydroxypropoxy)cyclohexyl]-[(3,5-dimethoxyphenyl)methyl]amino]-4-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2,3-dihydroxypropoxy)cyclohexyl]-[(3,5-dimethoxyphenyl)methyl]amino]-4-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]benzamide?
The IUPAC name of 2-[[4-(2,3-dihydroxypropoxy)cyclohexyl]-[(3,5-dimethoxyphenyl)methyl]amino]-4-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]benzamide (CID 66953032) is 2-[[4-(2,3-dihydroxypropoxy)cyclohexyl]-[(3,5-dimethoxyphenyl)methyl]amino]-4-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]benzamide.
What is the SMILES notation for 2-[[4-(2,3-dihydroxypropoxy)cyclohexyl]-[(3,5-dimethoxyphenyl)methyl]amino]-4-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]benzamide?
The canonical SMILES for 2-[[4-(2,3-dihydroxypropoxy)cyclohexyl]-[(3,5-dimethoxyphenyl)methyl]amino]-4-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]benzamide is COc1cc(CN(c2cc(-n3nc(C(F)(F)F)c4c3CC(C)(C)CC4=O)ccc2C(N)=O)C2CCC(OCC(O)CO)CC2)cc(OC)c1.
What is the InChIKey of 2-[[4-(2,3-dihydroxypropoxy)cyclohexyl]-[(3,5-dimethoxyphenyl)methyl]amino]-4-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]benzamide?
The InChIKey is DDJRYFOQCMGUTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H43F3N4O7/c1-34(2)15-29-31(30(45)16-34)32(35(36,37)38)40-42(29)22-7-10-27(33(39)46)28(13-22)41(17-20-11-25(47-3)14-26(12-20)48-4)21-5-8-24(9-6-21)49-19-23(44)18-43/h7,10-14,21,23-24,43-44H,5-6,8-9,15-19H2,1-4H3,(H2,39,46).
What are the key properties of 2-[[4-(2,3-dihydroxypropoxy)cyclohexyl]-[(3,5-dimethoxyphenyl)methyl]amino]-4-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]benzamide?
2-[[4-(2,3-dihydroxypropoxy)cyclohexyl]-[(3,5-dimethoxyphenyl)methyl]amino]-4-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]benzamide has a molecular weight of 688.74 g/mol, XLogP of 4.85, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2,3-dihydroxypropoxy)cyclohexyl]-[(3,5-dimethoxyphenyl)methyl]amino]-4-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]benzamide is sourced from PubChem (CID 66953032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).