3-fluoro-4-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]-N-[(2,3,6-trifluorophenyl)methyl]aniline;2,3,6-trifluoro-N-[3-fluoro-4-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]benzamide

C36H22F14N6O — CID 158887364

IUPAC3-fluoro-4-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]-N-[(2,3,6-trifluorophenyl)methyl]aniline;2,3,6-trifluoro-N-[3-fluoro-4-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]benzamide
SMILESCc1nc(C(F)(F)F)cn1-c1ccc(NC(=O)c2c(F)ccc(F)c2F)cc1F.Cc1nc(C(F)(F)F)cn1-c1ccc(NCc2c(F)ccc(F)c2F)cc1F
InChIInChI=1S/C18H10F7N3O.C18H12F7N3/c1-8-26-14(18(23,24)25)7-28(8)13-5-2-9(6-12(13)21)27-17(29)15-10(19)3-4-11(20)16(15)22;1-9-27-16(18(23,24)25)8-28(9)15-5-2-10(6-14(15)21)26-7-11-12(19)3-4-13(20)17(11)22/h2-7H,1H3,(H,27,29);2-6,8,26H,7H2,1H3
InChIKeyJDULWFXJKJPHLJ-UHFFFAOYSA-N
MW820.58 g/mol
LogP10.38
Rot. Bonds7

About 3-fluoro-4-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]-N-[(2,3,6-trifluorophenyl)methyl]aniline;2,3,6-trifluoro-N-[3-fluoro-4-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]benzamide

3-fluoro-4-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]-N-[(2,3,6-trifluorophenyl)methyl]aniline;2,3,6-trifluoro-N-[3-fluoro-4-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]benzamide (PubChem CID 158887364) has the molecular formula C36H22F14N6O and a molecular weight of 820.58 g/mol. Its IUPAC name is 3-fluoro-4-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]-N-[(2,3,6-trifluorophenyl)methyl]aniline;2,3,6-trifluoro-N-[3-fluoro-4-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]benzamide.

Molecular Properties

Compound Name3-fluoro-4-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]-N-[(2,3,6-trifluorophenyl)methyl]aniline;2,3,6-trifluoro-N-[3-fluoro-4-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]benzamide
PubChem CID158887364
Molecular FormulaC36H22F14N6O
Molecular Weight820.58 g/mol
Exact Mass820.16
IUPAC Name3-fluoro-4-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]-N-[(2,3,6-trifluorophenyl)methyl]aniline;2,3,6-trifluoro-N-[3-fluoro-4-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]benzamide
SMILESCc1nc(C(F)(F)F)cn1-c1ccc(NC(=O)c2c(F)ccc(F)c2F)cc1F.Cc1nc(C(F)(F)F)cn1-c1ccc(NCc2c(F)ccc(F)c2F)cc1F
InChIInChI=1S/C18H10F7N3O.C18H12F7N3/c1-8-26-14(18(23,24)25)7-28(8)13-5-2-9(6-12(13)21)27-17(29)15-10(19)3-4-11(20)16(15)22;1-9-27-16(18(23,24)25)8-28(9)15-5-2-10(6-14(15)21)26-7-11-12(19)3-4-13(20)17(11)22/h2-7H,1H3,(H,27,29);2-6,8,26H,7H2,1H3
InChIKeyJDULWFXJKJPHLJ-UHFFFAOYSA-N
XLogP10.38
TPSA76.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500820.58
LogP ≤ 510.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

N-(4-(((3S)-3-(dimethylamino)pyrrolidin-1-yl)carbonyl)phenyl)-5-fluoro-4-(2-methyl-1-(1-methylethyl)-1H-imidazol-5-yl)pyrimidin-2-amine
CID 16113377
Azd-5597
CID 16113484
N-[4-(4-benzamidopyrrolo[3,2-c]pyridin-1-yl)phenyl]-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide
CID 53375782
N-[4-[[4-[5-(4-fluorophenyl)-3-methyl-2-methylsulfanylimidazol-4-yl]-2-pyridinyl]amino]phenyl]-3-(propanoylamino)benzamide
CID 137652755
N-[4-[[4-[5-(4-fluorophenyl)-3-methyl-2-methylsulfanylimidazol-4-yl]-2-pyridinyl]amino]phenyl]-3-(prop-2-enoylamino)benzamide
CID 137650943
((R)-3-(dimethylamino)pyrrolidin-1-yl)(4-(5-fluoro-4-(1-isopropyl-2-methyl-1H-imidazol-5-yl)pyrimidin-2-ylamino)phenyl)methanone
CID 44562683
4-((4-(4-fluorophenyl)-5-(2-((S)-1-phenylethylamino)pyrimidin-4-yl)-1H-imidazol-1-yl)methyl)benzamide
CID 44568361
2,6-difluoro-N-(3-(3-(2-(3-(pyrrolidin-1-ylmethyl)phenylamino)pyrimidin-4-yl)imidazo[1,2-a]pyridin-2-yl)phenyl)benzamide
CID 44571764
3-[4-(3-methylimidazol-4-yl)triazol-1-yl]-N-(3-methylphenyl)benzamide
CID 146293961
3-[4-(3-methylimidazol-4-yl)triazol-1-yl]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 146293963
3-[4-(3,5-dimethylimidazol-4-yl)triazol-1-yl]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 146293969
N-[2-fluoro-3-(trifluoromethyl)phenyl]-3-[4-(3-methylimidazol-4-yl)triazol-1-yl]benzamide
CID 146293970

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]-N-[(2,3,6-trifluorophenyl)methyl]aniline;2,3,6-trifluoro-N-[3-fluoro-4-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]benzamide?
The IUPAC name of 3-fluoro-4-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]-N-[(2,3,6-trifluorophenyl)methyl]aniline;2,3,6-trifluoro-N-[3-fluoro-4-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]benzamide (CID 158887364) is 3-fluoro-4-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]-N-[(2,3,6-trifluorophenyl)methyl]aniline;2,3,6-trifluoro-N-[3-fluoro-4-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]benzamide.
What is the SMILES notation for 3-fluoro-4-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]-N-[(2,3,6-trifluorophenyl)methyl]aniline;2,3,6-trifluoro-N-[3-fluoro-4-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]benzamide?
The canonical SMILES for 3-fluoro-4-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]-N-[(2,3,6-trifluorophenyl)methyl]aniline;2,3,6-trifluoro-N-[3-fluoro-4-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]benzamide is Cc1nc(C(F)(F)F)cn1-c1ccc(NC(=O)c2c(F)ccc(F)c2F)cc1F.Cc1nc(C(F)(F)F)cn1-c1ccc(NCc2c(F)ccc(F)c2F)cc1F.
What is the InChIKey of 3-fluoro-4-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]-N-[(2,3,6-trifluorophenyl)methyl]aniline;2,3,6-trifluoro-N-[3-fluoro-4-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]benzamide?
The InChIKey is JDULWFXJKJPHLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10F7N3O.C18H12F7N3/c1-8-26-14(18(23,24)25)7-28(8)13-5-2-9(6-12(13)21)27-17(29)15-10(19)3-4-11(20)16(15)22;1-9-27-16(18(23,24)25)8-28(9)15-5-2-10(6-14(15)21)26-7-11-12(19)3-4-13(20)17(11)22/h2-7H,1H3,(H,27,29);2-6,8,26H,7H2,1H3.
What are the key properties of 3-fluoro-4-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]-N-[(2,3,6-trifluorophenyl)methyl]aniline;2,3,6-trifluoro-N-[3-fluoro-4-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]benzamide?
3-fluoro-4-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]-N-[(2,3,6-trifluorophenyl)methyl]aniline;2,3,6-trifluoro-N-[3-fluoro-4-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]benzamide has a molecular weight of 820.58 g/mol, XLogP of 10.38, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]-N-[(2,3,6-trifluorophenyl)methyl]aniline;2,3,6-trifluoro-N-[3-fluoro-4-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]benzamide is sourced from PubChem (CID 158887364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).