N-tert-butyl-3-[[4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoyl]amino]benzamide

C28H24ClF3N4O2 — CID 68656295

IUPACN-tert-butyl-3-[[4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoyl]amino]benzamide
SMILESCC(C)(C)NC(=O)c1cccc(NC(=O)c2ccc(-c3cc(C(F)(F)F)nn3-c3ccccc3Cl)cc2)c1
InChIInChI=1S/C28H24ClF3N4O2/c1-27(2,3)34-26(38)19-7-6-8-20(15-19)33-25(37)18-13-11-17(12-14-18)23-16-24(28(30,31)32)35-36(23)22-10-5-4-9-21(22)29/h4-16H,1-3H3,(H,33,37)(H,34,38)
InChIKeyGGSPZOBZYWDLDT-UHFFFAOYSA-N
MW540.97 g/mol
LogP6.99
Rot. Bonds5

About N-tert-butyl-3-[[4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoyl]amino]benzamide

N-tert-butyl-3-[[4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoyl]amino]benzamide (PubChem CID 68656295) has the molecular formula C28H24ClF3N4O2 and a molecular weight of 540.97 g/mol. Its IUPAC name is N-tert-butyl-3-[[4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoyl]amino]benzamide.

Molecular Properties

Compound NameN-tert-butyl-3-[[4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoyl]amino]benzamide
PubChem CID68656295
Molecular FormulaC28H24ClF3N4O2
Molecular Weight540.97 g/mol
Exact Mass540.15
IUPAC NameN-tert-butyl-3-[[4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoyl]amino]benzamide
SMILESCC(C)(C)NC(=O)c1cccc(NC(=O)c2ccc(-c3cc(C(F)(F)F)nn3-c3ccccc3Cl)cc2)c1
InChIInChI=1S/C28H24ClF3N4O2/c1-27(2,3)34-26(38)19-7-6-8-20(15-19)33-25(37)18-13-11-17(12-14-18)23-16-24(28(30,31)32)35-36(23)22-10-5-4-9-21(22)29/h4-16H,1-3H3,(H,33,37)(H,34,38)
InChIKeyGGSPZOBZYWDLDT-UHFFFAOYSA-N
XLogP6.99
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.97
LogP ≤ 56.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-acetylphenyl)-4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzamide
CID 68655668
methyl 3-[[4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoyl]amino]benzoate
CID 68655779
4-[[4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoyl]amino]phthalic acid
CID 59633334
4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-(2-methylphenyl)benzamide
CID 68655922
4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-(4-methoxyphenyl)benzamide
CID 59633353
4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-[3-(methanesulfonamido)-4-methylphenyl]benzamide
CID 59632538
4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-(2,6-difluorophenyl)benzamide
CID 59633208
N-(5-acetamido-2-chlorophenyl)-4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzamide
CID 59633084
4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-(4-fluoro-3-methoxyphenyl)benzamide
CID 59632042
5-[[4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoyl]amino]-2-hydroxybenzoic acid
CID 59631884
4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-(4-propan-2-yloxyphenyl)benzamide
CID 59631838
4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-[2-(trifluoromethyl)phenyl]benzamide
CID 59632992

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-3-[[4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoyl]amino]benzamide?
The IUPAC name of N-tert-butyl-3-[[4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoyl]amino]benzamide (CID 68656295) is N-tert-butyl-3-[[4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoyl]amino]benzamide.
What is the SMILES notation for N-tert-butyl-3-[[4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoyl]amino]benzamide?
The canonical SMILES for N-tert-butyl-3-[[4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoyl]amino]benzamide is CC(C)(C)NC(=O)c1cccc(NC(=O)c2ccc(-c3cc(C(F)(F)F)nn3-c3ccccc3Cl)cc2)c1.
What is the InChIKey of N-tert-butyl-3-[[4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoyl]amino]benzamide?
The InChIKey is GGSPZOBZYWDLDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24ClF3N4O2/c1-27(2,3)34-26(38)19-7-6-8-20(15-19)33-25(37)18-13-11-17(12-14-18)23-16-24(28(30,31)32)35-36(23)22-10-5-4-9-21(22)29/h4-16H,1-3H3,(H,33,37)(H,34,38).
What are the key properties of N-tert-butyl-3-[[4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoyl]amino]benzamide?
N-tert-butyl-3-[[4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoyl]amino]benzamide has a molecular weight of 540.97 g/mol, XLogP of 6.99, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-3-[[4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoyl]amino]benzamide is sourced from PubChem (CID 68656295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).