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

C26H18ClF5N4O2 — CID 71572668

IUPAC4-[2-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-methylamino]-2-oxoethyl]-2-fluoro-N-(4-fluorophenyl)benzamide
SMILESCN(C(=O)Cc1ccc(C(=O)Nc2ccc(F)cc2)c(F)c1)c1cc(C(F)(F)F)nn1-c1cccc(Cl)c1
InChIInChI=1S/C26H18ClF5N4O2/c1-35(23-14-22(26(30,31)32)34-36(23)19-4-2-3-16(27)13-19)24(37)12-15-5-10-20(21(29)11-15)25(38)33-18-8-6-17(28)7-9-18/h2-11,13-14H,12H2,1H3,(H,33,38)
InChIKeyLUDPHBSXKXTBNQ-UHFFFAOYSA-N
MW548.90 g/mol
LogP6.28
Rot. Bonds6

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

4-[2-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-methylamino]-2-oxoethyl]-2-fluoro-N-(4-fluorophenyl)benzamide (PubChem CID 71572668) has the molecular formula C26H18ClF5N4O2 and a molecular weight of 548.90 g/mol. Its IUPAC name is 4-[2-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-methylamino]-2-oxoethyl]-2-fluoro-N-(4-fluorophenyl)benzamide.

Molecular Properties

Compound Name4-[2-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-methylamino]-2-oxoethyl]-2-fluoro-N-(4-fluorophenyl)benzamide
PubChem CID71572668
Molecular FormulaC26H18ClF5N4O2
Molecular Weight548.90 g/mol
Exact Mass548.10
IUPAC Name4-[2-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-methylamino]-2-oxoethyl]-2-fluoro-N-(4-fluorophenyl)benzamide
SMILESCN(C(=O)Cc1ccc(C(=O)Nc2ccc(F)cc2)c(F)c1)c1cc(C(F)(F)F)nn1-c1cccc(Cl)c1
InChIInChI=1S/C26H18ClF5N4O2/c1-35(23-14-22(26(30,31)32)34-36(23)19-4-2-3-16(27)13-19)24(37)12-15-5-10-20(21(29)11-15)25(38)33-18-8-6-17(28)7-9-18/h2-11,13-14H,12H2,1H3,(H,33,38)
InChIKeyLUDPHBSXKXTBNQ-UHFFFAOYSA-N
XLogP6.28
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.90
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-methylamino]-2-oxoethyl]-2-fluoro-N-(4-fluorophenyl)benzamide?
The IUPAC name of 4-[2-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-methylamino]-2-oxoethyl]-2-fluoro-N-(4-fluorophenyl)benzamide (CID 71572668) is 4-[2-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-methylamino]-2-oxoethyl]-2-fluoro-N-(4-fluorophenyl)benzamide.
What is the SMILES notation for 4-[2-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-methylamino]-2-oxoethyl]-2-fluoro-N-(4-fluorophenyl)benzamide?
The canonical SMILES for 4-[2-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-methylamino]-2-oxoethyl]-2-fluoro-N-(4-fluorophenyl)benzamide is CN(C(=O)Cc1ccc(C(=O)Nc2ccc(F)cc2)c(F)c1)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]-2-fluoro-N-(4-fluorophenyl)benzamide?
The InChIKey is LUDPHBSXKXTBNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18ClF5N4O2/c1-35(23-14-22(26(30,31)32)34-36(23)19-4-2-3-16(27)13-19)24(37)12-15-5-10-20(21(29)11-15)25(38)33-18-8-6-17(28)7-9-18/h2-11,13-14H,12H2,1H3,(H,33,38).
What are the key properties of 4-[2-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-methylamino]-2-oxoethyl]-2-fluoro-N-(4-fluorophenyl)benzamide?
4-[2-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-methylamino]-2-oxoethyl]-2-fluoro-N-(4-fluorophenyl)benzamide has a molecular weight of 548.90 g/mol, XLogP of 6.28, 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]-2-fluoro-N-(4-fluorophenyl)benzamide is sourced from PubChem (CID 71572668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).