4-[2-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-methylamino]-2-oxoethyl]-N-(4-fluorophenyl)benzamide

C26H19ClF4N4O2 — CID 70816993

IUPAC4-[2-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-methylamino]-2-oxoethyl]-N-(4-fluorophenyl)benzamide
SMILESCN(C(=O)Cc1ccc(C(=O)Nc2ccc(F)cc2)cc1)c1cc(C(F)(F)F)nn1-c1cccc(Cl)c1
InChIInChI=1S/C26H19ClF4N4O2/c1-34(23-15-22(26(29,30)31)33-35(23)21-4-2-3-18(27)14-21)24(36)13-16-5-7-17(8-6-16)25(37)32-20-11-9-19(28)10-12-20/h2-12,14-15H,13H2,1H3,(H,32,37)
InChIKeyIIJOPKPKXIKZFT-UHFFFAOYSA-N
MW530.91 g/mol
LogP6.14
Rot. Bonds6

About 4-[2-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-methylamino]-2-oxoethyl]-N-(4-fluorophenyl)benzamide

4-[2-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-methylamino]-2-oxoethyl]-N-(4-fluorophenyl)benzamide (PubChem CID 70816993) has the molecular formula C26H19ClF4N4O2 and a molecular weight of 530.91 g/mol. Its IUPAC name is 4-[2-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-methylamino]-2-oxoethyl]-N-(4-fluorophenyl)benzamide.

Molecular Properties

Compound Name4-[2-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-methylamino]-2-oxoethyl]-N-(4-fluorophenyl)benzamide
PubChem CID70816993
Molecular FormulaC26H19ClF4N4O2
Molecular Weight530.91 g/mol
Exact Mass530.11
IUPAC Name4-[2-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-methylamino]-2-oxoethyl]-N-(4-fluorophenyl)benzamide
SMILESCN(C(=O)Cc1ccc(C(=O)Nc2ccc(F)cc2)cc1)c1cc(C(F)(F)F)nn1-c1cccc(Cl)c1
InChIInChI=1S/C26H19ClF4N4O2/c1-34(23-15-22(26(29,30)31)33-35(23)21-4-2-3-18(27)14-21)24(36)13-16-5-7-17(8-6-16)25(37)32-20-11-9-19(28)10-12-20/h2-12,14-15H,13H2,1H3,(H,32,37)
InChIKeyIIJOPKPKXIKZFT-UHFFFAOYSA-N
XLogP6.14
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.91
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[2-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-methylamino]-2-oxoethyl]-2-fluoro-N-(4-fluorophenyl)benzamide
CID 71572668
5-[1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-methylamino]-1-oxopropan-2-yl]-N-(4-fluorophenyl)pyridine-2-carboxamide
CID 71238049
[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-methylcarbamic acid
CID 67498710
N-[[4-[[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-methylcarbamoyl]amino]-2-fluorophenyl]methyl]acetamide
CID 70816482
N-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-2-(3,5-difluoro-4-hydroxyphenyl)acetamide
CID 87087896
4-[1-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]-methylamino]-1-oxopropan-2-yl]-N-(4-chlorophenyl)-2-fluorobenzamide
CID 70816509
N-[3-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-2-(4-chlorophenyl)acetamide
CID 54028580
1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-[6-[2-hydroxyethyl(methyl)amino]-3-pyridinyl]urea
CID 71237892
[5-[1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-methylamino]-1-oxopropan-2-yl]-2-pyridinyl]methylcarbamic acid
CID 71238771
4-chloro-N-[5-[1-[methyl-[1-pyridin-3-yl-3-(trifluoromethyl)pyrazol-5-yl]amino]-1-oxopropan-2-yl]-2-pyridinyl]benzamide
CID 71238239
N-[4-[2-(dimethylamino)-2-oxoethyl]phenyl]-4-[(4-fluorophenyl)sulfonylamino]benzamide
CID 55869288
N-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]propanamide
CID 123328677

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-methylamino]-2-oxoethyl]-N-(4-fluorophenyl)benzamide?
The IUPAC name of 4-[2-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-methylamino]-2-oxoethyl]-N-(4-fluorophenyl)benzamide (CID 70816993) is 4-[2-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-methylamino]-2-oxoethyl]-N-(4-fluorophenyl)benzamide.
What is the SMILES notation for 4-[2-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-methylamino]-2-oxoethyl]-N-(4-fluorophenyl)benzamide?
The canonical SMILES for 4-[2-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-methylamino]-2-oxoethyl]-N-(4-fluorophenyl)benzamide is CN(C(=O)Cc1ccc(C(=O)Nc2ccc(F)cc2)cc1)c1cc(C(F)(F)F)nn1-c1cccc(Cl)c1.
What is the InChIKey of 4-[2-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-methylamino]-2-oxoethyl]-N-(4-fluorophenyl)benzamide?
The InChIKey is IIJOPKPKXIKZFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19ClF4N4O2/c1-34(23-15-22(26(29,30)31)33-35(23)21-4-2-3-18(27)14-21)24(36)13-16-5-7-17(8-6-16)25(37)32-20-11-9-19(28)10-12-20/h2-12,14-15H,13H2,1H3,(H,32,37).
What are the key properties of 4-[2-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-methylamino]-2-oxoethyl]-N-(4-fluorophenyl)benzamide?
4-[2-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-methylamino]-2-oxoethyl]-N-(4-fluorophenyl)benzamide has a molecular weight of 530.91 g/mol, XLogP of 6.14, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-methylamino]-2-oxoethyl]-N-(4-fluorophenyl)benzamide is sourced from PubChem (CID 70816993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).