N-[3-[2-[(dimethylamino)methyl]imidazol-1-yl]-5-(trifluoromethyl)phenyl]-4-methyl-3-[1-(1,6-naphthyridin-8-yl)ethyl]benzamide

C31H29F3N6O — CID 68915269

IUPACN-[3-[2-[(dimethylamino)methyl]imidazol-1-yl]-5-(trifluoromethyl)phenyl]-4-methyl-3-[1-(1,6-naphthyridin-8-yl)ethyl]benzamide
SMILESCc1ccc(C(=O)Nc2cc(-n3ccnc3CN(C)C)cc(C(F)(F)F)c2)cc1C(C)c1cncc2cccnc12
InChIInChI=1S/C31H29F3N6O/c1-19-7-8-21(12-26(19)20(2)27-17-35-16-22-6-5-9-37-29(22)27)30(41)38-24-13-23(31(32,33)34)14-25(15-24)40-11-10-36-28(40)18-39(3)4/h5-17,20H,18H2,1-4H3,(H,38,41)
InChIKeyTXARSEXPJZNQJU-UHFFFAOYSA-N
MW558.61 g/mol
LogP6.61
Rot. Bonds7

About N-[3-[2-[(dimethylamino)methyl]imidazol-1-yl]-5-(trifluoromethyl)phenyl]-4-methyl-3-[1-(1,6-naphthyridin-8-yl)ethyl]benzamide

N-[3-[2-[(dimethylamino)methyl]imidazol-1-yl]-5-(trifluoromethyl)phenyl]-4-methyl-3-[1-(1,6-naphthyridin-8-yl)ethyl]benzamide (PubChem CID 68915269) has the molecular formula C31H29F3N6O and a molecular weight of 558.61 g/mol. Its IUPAC name is N-[3-[2-[(dimethylamino)methyl]imidazol-1-yl]-5-(trifluoromethyl)phenyl]-4-methyl-3-[1-(1,6-naphthyridin-8-yl)ethyl]benzamide.

Molecular Properties

Compound NameN-[3-[2-[(dimethylamino)methyl]imidazol-1-yl]-5-(trifluoromethyl)phenyl]-4-methyl-3-[1-(1,6-naphthyridin-8-yl)ethyl]benzamide
PubChem CID68915269
Molecular FormulaC31H29F3N6O
Molecular Weight558.61 g/mol
Exact Mass558.24
IUPAC NameN-[3-[2-[(dimethylamino)methyl]imidazol-1-yl]-5-(trifluoromethyl)phenyl]-4-methyl-3-[1-(1,6-naphthyridin-8-yl)ethyl]benzamide
SMILESCc1ccc(C(=O)Nc2cc(-n3ccnc3CN(C)C)cc(C(F)(F)F)c2)cc1C(C)c1cncc2cccnc12
InChIInChI=1S/C31H29F3N6O/c1-19-7-8-21(12-26(19)20(2)27-17-35-16-22-6-5-9-37-29(22)27)30(41)38-24-13-23(31(32,33)34)14-25(15-24)40-11-10-36-28(40)18-39(3)4/h5-17,20H,18H2,1-4H3,(H,38,41)
InChIKeyTXARSEXPJZNQJU-UHFFFAOYSA-N
XLogP6.61
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.61
LogP ≤ 56.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[2-[5-[[3-[2-[(dimethylamino)methyl]imidazol-1-yl]-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]ethynyl]-[1,2,4]triazolo[4,3-b]pyridazine-7-carboxamide
CID 90222254
4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[pyridin-4-yl(pyrimidin-2-yl)amino]benzamide
CID 174645654
N-[3,5-bis(trifluoromethyl)phenyl]-4-hydroxy-3-methylbenzamide
CID 59263648
N-[3-[[ethyl(propyl)amino]methyl]-5-(trifluoromethyl)phenyl]-3-(2-isoquinolin-4-ylethynyl)-4-methylbenzamide
CID 123418668
3,4-dimethyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide;ethane
CID 162361882
4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide
CID 158097560
4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]oxybenzamide
CID 25226423
N-[2-methyl-5-[[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]-5-thiophen-2-ylpyridine-3-carboxamide
CID 118153217
N-[5-[3-(dimethylamino)propyl-methylamino]-3-pyridinyl]-2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide
CID 68846552
4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-(5-methyl-2-pyridin-3-ylpyrrolo[3,2-d]pyrimidin-4-yl)oxybenzamide
CID 146555645
4-methyl-3-(4-pyridin-3-yltriazol-1-yl)-N-[3-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]benzamide
CID 58366546
4-methyl-N-[5-(trifluoromethyl)-3-pyridinyl]benzamide
CID 174184894

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[(dimethylamino)methyl]imidazol-1-yl]-5-(trifluoromethyl)phenyl]-4-methyl-3-[1-(1,6-naphthyridin-8-yl)ethyl]benzamide?
The IUPAC name of N-[3-[2-[(dimethylamino)methyl]imidazol-1-yl]-5-(trifluoromethyl)phenyl]-4-methyl-3-[1-(1,6-naphthyridin-8-yl)ethyl]benzamide (CID 68915269) is N-[3-[2-[(dimethylamino)methyl]imidazol-1-yl]-5-(trifluoromethyl)phenyl]-4-methyl-3-[1-(1,6-naphthyridin-8-yl)ethyl]benzamide.
What is the SMILES notation for N-[3-[2-[(dimethylamino)methyl]imidazol-1-yl]-5-(trifluoromethyl)phenyl]-4-methyl-3-[1-(1,6-naphthyridin-8-yl)ethyl]benzamide?
The canonical SMILES for N-[3-[2-[(dimethylamino)methyl]imidazol-1-yl]-5-(trifluoromethyl)phenyl]-4-methyl-3-[1-(1,6-naphthyridin-8-yl)ethyl]benzamide is Cc1ccc(C(=O)Nc2cc(-n3ccnc3CN(C)C)cc(C(F)(F)F)c2)cc1C(C)c1cncc2cccnc12.
What is the InChIKey of N-[3-[2-[(dimethylamino)methyl]imidazol-1-yl]-5-(trifluoromethyl)phenyl]-4-methyl-3-[1-(1,6-naphthyridin-8-yl)ethyl]benzamide?
The InChIKey is TXARSEXPJZNQJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29F3N6O/c1-19-7-8-21(12-26(19)20(2)27-17-35-16-22-6-5-9-37-29(22)27)30(41)38-24-13-23(31(32,33)34)14-25(15-24)40-11-10-36-28(40)18-39(3)4/h5-17,20H,18H2,1-4H3,(H,38,41).
What are the key properties of N-[3-[2-[(dimethylamino)methyl]imidazol-1-yl]-5-(trifluoromethyl)phenyl]-4-methyl-3-[1-(1,6-naphthyridin-8-yl)ethyl]benzamide?
N-[3-[2-[(dimethylamino)methyl]imidazol-1-yl]-5-(trifluoromethyl)phenyl]-4-methyl-3-[1-(1,6-naphthyridin-8-yl)ethyl]benzamide has a molecular weight of 558.61 g/mol, XLogP of 6.61, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[(dimethylamino)methyl]imidazol-1-yl]-5-(trifluoromethyl)phenyl]-4-methyl-3-[1-(1,6-naphthyridin-8-yl)ethyl]benzamide is sourced from PubChem (CID 68915269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).