4-[1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-methylamino]-1-oxopropan-2-yl]-N-phenylbenzamide

C27H22ClF3N4O2 — CID 66644219

IUPAC4-[1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-methylamino]-1-oxopropan-2-yl]-N-phenylbenzamide
SMILESCC(C(=O)N(C)c1cc(C(F)(F)F)nn1-c1cccc(Cl)c1)c1ccc(C(=O)Nc2ccccc2)cc1
InChIInChI=1S/C27H22ClF3N4O2/c1-17(18-11-13-19(14-12-18)25(36)32-21-8-4-3-5-9-21)26(37)34(2)24-16-23(27(29,30)31)33-35(24)22-10-6-7-20(28)15-22/h3-17H,1-2H3,(H,32,36)
InChIKeyJWDQTZOEIQBKDW-UHFFFAOYSA-N
MW526.95 g/mol
LogP6.56
Rot. Bonds6

About 4-[1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-methylamino]-1-oxopropan-2-yl]-N-phenylbenzamide

4-[1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-methylamino]-1-oxopropan-2-yl]-N-phenylbenzamide (PubChem CID 66644219) has the molecular formula C27H22ClF3N4O2 and a molecular weight of 526.95 g/mol. Its IUPAC name is 4-[1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-methylamino]-1-oxopropan-2-yl]-N-phenylbenzamide.

Molecular Properties

Compound Name4-[1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-methylamino]-1-oxopropan-2-yl]-N-phenylbenzamide
PubChem CID66644219
Molecular FormulaC27H22ClF3N4O2
Molecular Weight526.95 g/mol
Exact Mass526.14
IUPAC Name4-[1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-methylamino]-1-oxopropan-2-yl]-N-phenylbenzamide
SMILESCC(C(=O)N(C)c1cc(C(F)(F)F)nn1-c1cccc(Cl)c1)c1ccc(C(=O)Nc2ccccc2)cc1
InChIInChI=1S/C27H22ClF3N4O2/c1-17(18-11-13-19(14-12-18)25(36)32-21-8-4-3-5-9-21)26(37)34(2)24-16-23(27(29,30)31)33-35(24)22-10-6-7-20(28)15-22/h3-17H,1-2H3,(H,32,36)
InChIKeyJWDQTZOEIQBKDW-UHFFFAOYSA-N
XLogP6.56
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.95
LogP ≤ 56.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-methylamino]-1-oxopropan-2-yl]-N-phenylbenzamide?
The IUPAC name of 4-[1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-methylamino]-1-oxopropan-2-yl]-N-phenylbenzamide (CID 66644219) is 4-[1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-methylamino]-1-oxopropan-2-yl]-N-phenylbenzamide.
What is the SMILES notation for 4-[1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-methylamino]-1-oxopropan-2-yl]-N-phenylbenzamide?
The canonical SMILES for 4-[1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-methylamino]-1-oxopropan-2-yl]-N-phenylbenzamide is CC(C(=O)N(C)c1cc(C(F)(F)F)nn1-c1cccc(Cl)c1)c1ccc(C(=O)Nc2ccccc2)cc1.
What is the InChIKey of 4-[1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-methylamino]-1-oxopropan-2-yl]-N-phenylbenzamide?
The InChIKey is JWDQTZOEIQBKDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22ClF3N4O2/c1-17(18-11-13-19(14-12-18)25(36)32-21-8-4-3-5-9-21)26(37)34(2)24-16-23(27(29,30)31)33-35(24)22-10-6-7-20(28)15-22/h3-17H,1-2H3,(H,32,36).
What are the key properties of 4-[1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-methylamino]-1-oxopropan-2-yl]-N-phenylbenzamide?
4-[1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-methylamino]-1-oxopropan-2-yl]-N-phenylbenzamide has a molecular weight of 526.95 g/mol, XLogP of 6.56, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-methylamino]-1-oxopropan-2-yl]-N-phenylbenzamide is sourced from PubChem (CID 66644219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).