4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-(13-methyl-12-oxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-yl)benzamide

C29H24F3N7O2 — CID 15951082

IUPAC4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-(13-methyl-12-oxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-yl)benzamide
SMILESCc1cn(-c2cc(NC(=O)c3ccc(C)c(N4Cc5cnc6[nH]ccc6c5N(C)C4=O)c3)cc(C(F)(F)F)c2)cn1
InChIInChI=1S/C29H24F3N7O2/c1-16-4-5-18(8-24(16)39-14-19-12-34-26-23(6-7-33-26)25(19)37(3)28(39)41)27(40)36-21-9-20(29(30,31)32)10-22(11-21)38-13-17(2)35-15-38/h4-13,15H,14H2,1-3H3,(H,33,34)(H,36,40)
InChIKeyKRPFESDYMCDADO-UHFFFAOYSA-N
MW559.55 g/mol
LogP6.21
Rot. Bonds4

About 4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-(13-methyl-12-oxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-yl)benzamide

4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-(13-methyl-12-oxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-yl)benzamide (PubChem CID 15951082) has the molecular formula C29H24F3N7O2 and a molecular weight of 559.55 g/mol. Its IUPAC name is 4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-(13-methyl-12-oxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-yl)benzamide.

Molecular Properties

Compound Name4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-(13-methyl-12-oxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-yl)benzamide
PubChem CID15951082
Molecular FormulaC29H24F3N7O2
Molecular Weight559.55 g/mol
Exact Mass559.19
IUPAC Name4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-(13-methyl-12-oxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-yl)benzamide
SMILESCc1cn(-c2cc(NC(=O)c3ccc(C)c(N4Cc5cnc6[nH]ccc6c5N(C)C4=O)c3)cc(C(F)(F)F)c2)cn1
InChIInChI=1S/C29H24F3N7O2/c1-16-4-5-18(8-24(16)39-14-19-12-34-26-23(6-7-33-26)25(19)37(3)28(39)41)27(40)36-21-9-20(29(30,31)32)10-22(11-21)38-13-17(2)35-15-38/h4-13,15H,14H2,1-3H3,(H,33,34)(H,36,40)
InChIKeyKRPFESDYMCDADO-UHFFFAOYSA-N
XLogP6.21
TPSA99.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.55
LogP ≤ 56.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3,4-dimethyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide;ethane
CID 162361882
N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-1-pyrimidin-5-yl-2,3-dihydroindole-6-carboxamide
CID 165142502
4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-(4-pyrimidin-5-yltriazol-1-yl)benzamide
CID 58366979
4-butyl-3-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide
CID 165142665
N-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
CID 25118033
4-(difluoromethyl)-3-formyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide
CID 167436045
(2R)-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-2-[propyl(pyrimidin-5-yl)amino]-2,3-dihydro-1H-indene-5-carboxamide
CID 155534046
3-amino-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide;2-(methylamino)-1,3-thiazole-5-carboxylic acid
CID 162622455
N-[4-methyl-3-[1-methyl-7-(methylamino)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-3-morpholin-4-yl-5-(trifluoromethyl)benzamide
CID 11284323
4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[pyridin-4-yl(pyrimidin-2-yl)amino]benzamide
CID 174645654
4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-(3-pyrimidin-5-ylprop-2-enoylamino)benzamide
CID 67494132
3-[2-(1H-imidazo[4,5-b]pyridin-6-yl)ethynyl]-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide
CID 51037612

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-(13-methyl-12-oxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-yl)benzamide?
The IUPAC name of 4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-(13-methyl-12-oxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-yl)benzamide (CID 15951082) is 4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-(13-methyl-12-oxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-yl)benzamide.
What is the SMILES notation for 4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-(13-methyl-12-oxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-yl)benzamide?
The canonical SMILES for 4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-(13-methyl-12-oxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-yl)benzamide is Cc1cn(-c2cc(NC(=O)c3ccc(C)c(N4Cc5cnc6[nH]ccc6c5N(C)C4=O)c3)cc(C(F)(F)F)c2)cn1.
What is the InChIKey of 4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-(13-methyl-12-oxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-yl)benzamide?
The InChIKey is KRPFESDYMCDADO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24F3N7O2/c1-16-4-5-18(8-24(16)39-14-19-12-34-26-23(6-7-33-26)25(19)37(3)28(39)41)27(40)36-21-9-20(29(30,31)32)10-22(11-21)38-13-17(2)35-15-38/h4-13,15H,14H2,1-3H3,(H,33,34)(H,36,40).
What are the key properties of 4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-(13-methyl-12-oxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-yl)benzamide?
4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-(13-methyl-12-oxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-yl)benzamide has a molecular weight of 559.55 g/mol, XLogP of 6.21, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-(13-methyl-12-oxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-yl)benzamide is sourced from PubChem (CID 15951082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).