3-fluoro-N-[(4-fluoro-2-methylphenyl)methyl]-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]aniline;4-fluoro-N-[3-fluoro-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-2-methylbenzamide;3-fluoro-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]aniline

C49H39F14N9O — CID 160828328

IUPAC3-fluoro-N-[(4-fluoro-2-methylphenyl)methyl]-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]aniline;4-fluoro-N-[3-fluoro-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-2-methylbenzamide;3-fluoro-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]aniline
SMILESCc1cc(F)ccc1C(=O)Nc1ccc(-c2cc(C(F)(F)F)nn2C)c(F)c1.Cc1cc(F)ccc1CNc1ccc(-c2cc(C(F)(F)F)nn2C)c(F)c1.Cn1nc(C(F)(F)F)cc1-c1ccc(N)cc1F
InChIInChI=1S/C19H14F5N3O.C19H16F5N3.C11H9F4N3/c1-10-7-11(20)3-5-13(10)18(28)25-12-4-6-14(15(21)8-12)16-9-17(19(22,23)24)26-27(16)2;1-11-7-13(20)4-3-12(11)10-25-14-5-6-15(16(21)8-14)17-9-18(19(22,23)24)26-27(17)2;1-18-9(5-10(17-18)11(13,14)15)7-3-2-6(16)4-8(7)12/h3-9H,1-2H3,(H,25,28);3-9,25H,10H2,1-2H3;2-5H,16H2,1H3
InChIKeySGLYNOLLAKISAY-UHFFFAOYSA-N
MW1035.88 g/mol
LogP13.08
Rot. Bonds8

About 3-fluoro-N-[(4-fluoro-2-methylphenyl)methyl]-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]aniline;4-fluoro-N-[3-fluoro-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-2-methylbenzamide;3-fluoro-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]aniline

3-fluoro-N-[(4-fluoro-2-methylphenyl)methyl]-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]aniline;4-fluoro-N-[3-fluoro-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-2-methylbenzamide;3-fluoro-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]aniline (PubChem CID 160828328) has the molecular formula C49H39F14N9O and a molecular weight of 1035.88 g/mol. Its IUPAC name is 3-fluoro-N-[(4-fluoro-2-methylphenyl)methyl]-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]aniline;4-fluoro-N-[3-fluoro-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-2-methylbenzamide;3-fluoro-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]aniline.

Molecular Properties

Compound Name3-fluoro-N-[(4-fluoro-2-methylphenyl)methyl]-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]aniline;4-fluoro-N-[3-fluoro-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-2-methylbenzamide;3-fluoro-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]aniline
PubChem CID160828328
Molecular FormulaC49H39F14N9O
Molecular Weight1035.88 g/mol
Exact Mass1035.31
IUPAC Name3-fluoro-N-[(4-fluoro-2-methylphenyl)methyl]-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]aniline;4-fluoro-N-[3-fluoro-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-2-methylbenzamide;3-fluoro-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]aniline
SMILESCc1cc(F)ccc1C(=O)Nc1ccc(-c2cc(C(F)(F)F)nn2C)c(F)c1.Cc1cc(F)ccc1CNc1ccc(-c2cc(C(F)(F)F)nn2C)c(F)c1.Cn1nc(C(F)(F)F)cc1-c1ccc(N)cc1F
InChIInChI=1S/C19H14F5N3O.C19H16F5N3.C11H9F4N3/c1-10-7-11(20)3-5-13(10)18(28)25-12-4-6-14(15(21)8-12)16-9-17(19(22,23)24)26-27(16)2;1-11-7-13(20)4-3-12(11)10-25-14-5-6-15(16(21)8-14)17-9-18(19(22,23)24)26-27(17)2;1-18-9(5-10(17-18)11(13,14)15)7-3-2-6(16)4-8(7)12/h3-9H,1-2H3,(H,25,28);3-9,25H,10H2,1-2H3;2-5H,16H2,1H3
InChIKeySGLYNOLLAKISAY-UHFFFAOYSA-N
XLogP13.08
TPSA120.61 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001035.88
LogP ≤ 513.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

4-(3,5-diphenylpyrazol-1-yl)-N-[[2-(trifluoromethyl)phenyl]methyl]benzamide
CID 6736125
N-[3-[[4-(3-methyl-5-phenylpyrazol-1-yl)phenyl]methylcarbamoyl]phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide
CID 9917244
2-(4-fluorophenyl)-N-[3-[[4-(3-methyl-5-phenylpyrazol-1-yl)phenyl]methylcarbamoyl]phenyl]benzamide
CID 15542820
1-N-[4-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]-2-N-propan-2-ylbenzene-1,2-dicarboxamide
CID 58370441
N-[3-[[4-(3,5-dimethyl-4-propylpyrazol-1-yl)phenyl]methylcarbamoyl]phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide
CID 70143639
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
2-fluoro-N-[3-fluoro-4-[2-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenyl]benzamide
CID 89520325
2-fluoro-N-[3-fluoro-4-[2-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenyl]-6-methylbenzamide
CID 89520328
N-[4-[3-[difluoro(iodo)methyl]-1-methylpyrazol-5-yl]-3-fluorophenyl]-2-methylbenzamide
CID 89520391
N-[4-[2-ethyl-5-(trifluoromethyl)pyrazol-3-yl]-3-fluorophenyl]-2,6-difluorobenzamide
CID 89520407

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[(4-fluoro-2-methylphenyl)methyl]-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]aniline;4-fluoro-N-[3-fluoro-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-2-methylbenzamide;3-fluoro-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]aniline?
The IUPAC name of 3-fluoro-N-[(4-fluoro-2-methylphenyl)methyl]-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]aniline;4-fluoro-N-[3-fluoro-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-2-methylbenzamide;3-fluoro-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]aniline (CID 160828328) is 3-fluoro-N-[(4-fluoro-2-methylphenyl)methyl]-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]aniline;4-fluoro-N-[3-fluoro-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-2-methylbenzamide;3-fluoro-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]aniline.
What is the SMILES notation for 3-fluoro-N-[(4-fluoro-2-methylphenyl)methyl]-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]aniline;4-fluoro-N-[3-fluoro-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-2-methylbenzamide;3-fluoro-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]aniline?
The canonical SMILES for 3-fluoro-N-[(4-fluoro-2-methylphenyl)methyl]-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]aniline;4-fluoro-N-[3-fluoro-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-2-methylbenzamide;3-fluoro-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]aniline is Cc1cc(F)ccc1C(=O)Nc1ccc(-c2cc(C(F)(F)F)nn2C)c(F)c1.Cc1cc(F)ccc1CNc1ccc(-c2cc(C(F)(F)F)nn2C)c(F)c1.Cn1nc(C(F)(F)F)cc1-c1ccc(N)cc1F.
What is the InChIKey of 3-fluoro-N-[(4-fluoro-2-methylphenyl)methyl]-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]aniline;4-fluoro-N-[3-fluoro-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-2-methylbenzamide;3-fluoro-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]aniline?
The InChIKey is SGLYNOLLAKISAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F5N3O.C19H16F5N3.C11H9F4N3/c1-10-7-11(20)3-5-13(10)18(28)25-12-4-6-14(15(21)8-12)16-9-17(19(22,23)24)26-27(16)2;1-11-7-13(20)4-3-12(11)10-25-14-5-6-15(16(21)8-14)17-9-18(19(22,23)24)26-27(17)2;1-18-9(5-10(17-18)11(13,14)15)7-3-2-6(16)4-8(7)12/h3-9H,1-2H3,(H,25,28);3-9,25H,10H2,1-2H3;2-5H,16H2,1H3.
What are the key properties of 3-fluoro-N-[(4-fluoro-2-methylphenyl)methyl]-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]aniline;4-fluoro-N-[3-fluoro-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-2-methylbenzamide;3-fluoro-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]aniline?
3-fluoro-N-[(4-fluoro-2-methylphenyl)methyl]-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]aniline;4-fluoro-N-[3-fluoro-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-2-methylbenzamide;3-fluoro-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]aniline has a molecular weight of 1035.88 g/mol, XLogP of 13.08, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[(4-fluoro-2-methylphenyl)methyl]-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]aniline;4-fluoro-N-[3-fluoro-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-2-methylbenzamide;3-fluoro-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]aniline is sourced from PubChem (CID 160828328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).