3,5-difluoro-N-[(2-fluorophenyl)methyl]-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]aniline;3,5-difluoro-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]aniline;N-[3,5-difluoro-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-2-fluorobenzamide

C47H32F17N9O — CID 158858584

IUPAC3,5-difluoro-N-[(2-fluorophenyl)methyl]-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]aniline;3,5-difluoro-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]aniline;N-[3,5-difluoro-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-2-fluorobenzamide
SMILESCn1nc(C(F)(F)F)cc1-c1c(F)cc(N)cc1F.Cn1nc(C(F)(F)F)cc1-c1c(F)cc(NC(=O)c2ccccc2F)cc1F.Cn1nc(C(F)(F)F)cc1-c1c(F)cc(NCc2ccccc2F)cc1F
InChIInChI=1S/C18H11F6N3O.C18H13F6N3.C11H8F5N3/c1-27-14(8-15(26-27)18(22,23)24)16-12(20)6-9(7-13(16)21)25-17(28)10-4-2-3-5-11(10)19;1-27-15(8-16(26-27)18(22,23)24)17-13(20)6-11(7-14(17)21)25-9-10-4-2-3-5-12(10)19;1-19-8(4-9(18-19)11(14,15)16)10-6(12)2-5(17)3-7(10)13/h2-8H,1H3,(H,25,28);2-8,25H,9H2,1H3;2-4H,17H2,1H3
InChIKeyJAJIZJIAYVHBOU-UHFFFAOYSA-N
MW1061.80 g/mol
LogP12.88
Rot. Bonds8

About 3,5-difluoro-N-[(2-fluorophenyl)methyl]-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]aniline;3,5-difluoro-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]aniline;N-[3,5-difluoro-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-2-fluorobenzamide

3,5-difluoro-N-[(2-fluorophenyl)methyl]-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]aniline;3,5-difluoro-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]aniline;N-[3,5-difluoro-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-2-fluorobenzamide (PubChem CID 158858584) has the molecular formula C47H32F17N9O and a molecular weight of 1061.80 g/mol. Its IUPAC name is 3,5-difluoro-N-[(2-fluorophenyl)methyl]-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]aniline;3,5-difluoro-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]aniline;N-[3,5-difluoro-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-2-fluorobenzamide.

Molecular Properties

Compound Name3,5-difluoro-N-[(2-fluorophenyl)methyl]-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]aniline;3,5-difluoro-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]aniline;N-[3,5-difluoro-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-2-fluorobenzamide
PubChem CID158858584
Molecular FormulaC47H32F17N9O
Molecular Weight1061.80 g/mol
Exact Mass1061.25
IUPAC Name3,5-difluoro-N-[(2-fluorophenyl)methyl]-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]aniline;3,5-difluoro-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]aniline;N-[3,5-difluoro-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-2-fluorobenzamide
SMILESCn1nc(C(F)(F)F)cc1-c1c(F)cc(N)cc1F.Cn1nc(C(F)(F)F)cc1-c1c(F)cc(NC(=O)c2ccccc2F)cc1F.Cn1nc(C(F)(F)F)cc1-c1c(F)cc(NCc2ccccc2F)cc1F
InChIInChI=1S/C18H11F6N3O.C18H13F6N3.C11H8F5N3/c1-27-14(8-15(26-27)18(22,23)24)16-12(20)6-9(7-13(16)21)25-17(28)10-4-2-3-5-11(10)19;1-27-15(8-16(26-27)18(22,23)24)17-13(20)6-11(7-14(17)21)25-9-10-4-2-3-5-12(10)19;1-19-8(4-9(18-19)11(14,15)16)10-6(12)2-5(17)3-7(10)13/h2-8H,1H3,(H,25,28);2-8,25H,9H2,1H3;2-4H,17H2,1H3
InChIKeyJAJIZJIAYVHBOU-UHFFFAOYSA-N
XLogP12.88
TPSA120.61 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001061.80
LogP ≤ 512.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 3,5-difluoro-N-[(2-fluorophenyl)methyl]-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]aniline;3,5-difluoro-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]aniline;N-[3,5-difluoro-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-2-fluorobenzamide with MolForge

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Related Compounds

2-(4-fluorophenyl)-N-[3-[[4-(3-methyl-5-phenylpyrazol-1-yl)phenyl]methylcarbamoyl]phenyl]benzamide
CID 15542820
N-(2,3-difluoro-4-methylphenyl)-4-[2-ethyl-5-(trifluoromethyl)pyrazol-3-yl]-3-fluorobenzamide
CID 54596275
N-(2-fluorophenyl)-5-[3-(2-fluorophenyl)-1-methylpyrazol-5-yl]selenophene-2-carboxamide
CID 56941814
4-fluoro-N-[3-fluoro-4-[2-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenyl]-2-methylbenzamide
CID 89515284
2,4,6-trifluoro-N-(4-(1-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl)phenyl)benzamide
CID 89515380
N-(4-(3-(difluoromethyl)-1-methyl-1H-pyrazol-5-yl)-3-fluorophenyl)-4-fluoro-2-methylbenzamide
CID 89515913
N-[4-[3-[difluoro(iodo)methyl]-1-methylpyrazol-5-yl]-3,5-difluorophenyl]-2,4-difluorobenzamide
CID 89520183
2-fluoro-N-[3-fluoro-4-[2-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenyl]benzamide
CID 89520325
N-{3,5-difluoro-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl}(2,6-difluorophenyl)carboxamide
CID 89520367
N-[4-[2-ethyl-5-(trifluoromethyl)pyrazol-3-yl]-3-fluorophenyl]-2,6-difluorobenzamide
CID 89520407
N-[4-[2-ethyl-5-(trifluoromethyl)pyrazol-3-yl]phenyl]-2-fluorobenzamide
CID 89520518
2,3,6-trifluoro-N-[4-[2-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenyl]benzamide
CID 89520536

Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-N-[(2-fluorophenyl)methyl]-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]aniline;3,5-difluoro-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]aniline;N-[3,5-difluoro-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-2-fluorobenzamide?
The IUPAC name of 3,5-difluoro-N-[(2-fluorophenyl)methyl]-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]aniline;3,5-difluoro-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]aniline;N-[3,5-difluoro-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-2-fluorobenzamide (CID 158858584) is 3,5-difluoro-N-[(2-fluorophenyl)methyl]-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]aniline;3,5-difluoro-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]aniline;N-[3,5-difluoro-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-2-fluorobenzamide.
What is the SMILES notation for 3,5-difluoro-N-[(2-fluorophenyl)methyl]-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]aniline;3,5-difluoro-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]aniline;N-[3,5-difluoro-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-2-fluorobenzamide?
The canonical SMILES for 3,5-difluoro-N-[(2-fluorophenyl)methyl]-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]aniline;3,5-difluoro-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]aniline;N-[3,5-difluoro-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-2-fluorobenzamide is Cn1nc(C(F)(F)F)cc1-c1c(F)cc(N)cc1F.Cn1nc(C(F)(F)F)cc1-c1c(F)cc(NC(=O)c2ccccc2F)cc1F.Cn1nc(C(F)(F)F)cc1-c1c(F)cc(NCc2ccccc2F)cc1F.
What is the InChIKey of 3,5-difluoro-N-[(2-fluorophenyl)methyl]-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]aniline;3,5-difluoro-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]aniline;N-[3,5-difluoro-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-2-fluorobenzamide?
The InChIKey is JAJIZJIAYVHBOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11F6N3O.C18H13F6N3.C11H8F5N3/c1-27-14(8-15(26-27)18(22,23)24)16-12(20)6-9(7-13(16)21)25-17(28)10-4-2-3-5-11(10)19;1-27-15(8-16(26-27)18(22,23)24)17-13(20)6-11(7-14(17)21)25-9-10-4-2-3-5-12(10)19;1-19-8(4-9(18-19)11(14,15)16)10-6(12)2-5(17)3-7(10)13/h2-8H,1H3,(H,25,28);2-8,25H,9H2,1H3;2-4H,17H2,1H3.
What are the key properties of 3,5-difluoro-N-[(2-fluorophenyl)methyl]-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]aniline;3,5-difluoro-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]aniline;N-[3,5-difluoro-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-2-fluorobenzamide?
3,5-difluoro-N-[(2-fluorophenyl)methyl]-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]aniline;3,5-difluoro-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]aniline;N-[3,5-difluoro-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-2-fluorobenzamide has a molecular weight of 1061.80 g/mol, XLogP of 12.88, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-N-[(2-fluorophenyl)methyl]-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]aniline;3,5-difluoro-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]aniline;N-[3,5-difluoro-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-2-fluorobenzamide is sourced from PubChem (CID 158858584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).