N-(4-bromophenyl)-N-[2-[5-(4-chlorophenyl)-4-methyl-4-phenyl-3H-pyrazol-2-yl]acetyl]-2,2,2-trifluoroacetamide

C26H20BrClF3N3O2 — CID 139656151

IUPACN-(4-bromophenyl)-N-[2-[5-(4-chlorophenyl)-4-methyl-4-phenyl-3H-pyrazol-2-yl]acetyl]-2,2,2-trifluoroacetamide
SMILESCC1(c2ccccc2)CN(CC(=O)N(C(=O)C(F)(F)F)c2ccc(Br)cc2)N=C1c1ccc(Cl)cc1
InChIInChI=1S/C26H20BrClF3N3O2/c1-25(18-5-3-2-4-6-18)16-33(32-23(25)17-7-11-20(28)12-8-17)15-22(35)34(24(36)26(29,30)31)21-13-9-19(27)10-14-21/h2-14H,15-16H2,1H3
InChIKeyKOGGMNCXMWKNJK-UHFFFAOYSA-N
MW578.82 g/mol
LogP6.20
Rot. Bonds5

About N-(4-bromophenyl)-N-[2-[5-(4-chlorophenyl)-4-methyl-4-phenyl-3H-pyrazol-2-yl]acetyl]-2,2,2-trifluoroacetamide

N-(4-bromophenyl)-N-[2-[5-(4-chlorophenyl)-4-methyl-4-phenyl-3H-pyrazol-2-yl]acetyl]-2,2,2-trifluoroacetamide (PubChem CID 139656151) has the molecular formula C26H20BrClF3N3O2 and a molecular weight of 578.82 g/mol. Its IUPAC name is N-(4-bromophenyl)-N-[2-[5-(4-chlorophenyl)-4-methyl-4-phenyl-3H-pyrazol-2-yl]acetyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-(4-bromophenyl)-N-[2-[5-(4-chlorophenyl)-4-methyl-4-phenyl-3H-pyrazol-2-yl]acetyl]-2,2,2-trifluoroacetamide
PubChem CID139656151
Molecular FormulaC26H20BrClF3N3O2
Molecular Weight578.82 g/mol
Exact Mass577.04
IUPAC NameN-(4-bromophenyl)-N-[2-[5-(4-chlorophenyl)-4-methyl-4-phenyl-3H-pyrazol-2-yl]acetyl]-2,2,2-trifluoroacetamide
SMILESCC1(c2ccccc2)CN(CC(=O)N(C(=O)C(F)(F)F)c2ccc(Br)cc2)N=C1c1ccc(Cl)cc1
InChIInChI=1S/C26H20BrClF3N3O2/c1-25(18-5-3-2-4-6-18)16-33(32-23(25)17-7-11-20(28)12-8-17)15-22(35)34(24(36)26(29,30)31)21-13-9-19(27)10-14-21/h2-14H,15-16H2,1H3
InChIKeyKOGGMNCXMWKNJK-UHFFFAOYSA-N
XLogP6.20
TPSA52.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.82
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-N-[2-[5-(4-chlorophenyl)-4-methyl-4-phenyl-3H-pyrazol-2-yl]acetyl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-(4-bromophenyl)-N-[2-[5-(4-chlorophenyl)-4-methyl-4-phenyl-3H-pyrazol-2-yl]acetyl]-2,2,2-trifluoroacetamide (CID 139656151) is N-(4-bromophenyl)-N-[2-[5-(4-chlorophenyl)-4-methyl-4-phenyl-3H-pyrazol-2-yl]acetyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-(4-bromophenyl)-N-[2-[5-(4-chlorophenyl)-4-methyl-4-phenyl-3H-pyrazol-2-yl]acetyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-(4-bromophenyl)-N-[2-[5-(4-chlorophenyl)-4-methyl-4-phenyl-3H-pyrazol-2-yl]acetyl]-2,2,2-trifluoroacetamide is CC1(c2ccccc2)CN(CC(=O)N(C(=O)C(F)(F)F)c2ccc(Br)cc2)N=C1c1ccc(Cl)cc1.
What is the InChIKey of N-(4-bromophenyl)-N-[2-[5-(4-chlorophenyl)-4-methyl-4-phenyl-3H-pyrazol-2-yl]acetyl]-2,2,2-trifluoroacetamide?
The InChIKey is KOGGMNCXMWKNJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20BrClF3N3O2/c1-25(18-5-3-2-4-6-18)16-33(32-23(25)17-7-11-20(28)12-8-17)15-22(35)34(24(36)26(29,30)31)21-13-9-19(27)10-14-21/h2-14H,15-16H2,1H3.
What are the key properties of N-(4-bromophenyl)-N-[2-[5-(4-chlorophenyl)-4-methyl-4-phenyl-3H-pyrazol-2-yl]acetyl]-2,2,2-trifluoroacetamide?
N-(4-bromophenyl)-N-[2-[5-(4-chlorophenyl)-4-methyl-4-phenyl-3H-pyrazol-2-yl]acetyl]-2,2,2-trifluoroacetamide has a molecular weight of 578.82 g/mol, XLogP of 6.20, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-N-[2-[5-(4-chlorophenyl)-4-methyl-4-phenyl-3H-pyrazol-2-yl]acetyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 139656151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).