2-[5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-4-phenyl-3H-pyrazol-2-yl]-N-[3-methyl-4-(trifluoromethyl)phenyl]acetamide

C27H22ClF6N3O — CID 139656555

IUPAC2-[5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-4-phenyl-3H-pyrazol-2-yl]-N-[3-methyl-4-(trifluoromethyl)phenyl]acetamide
SMILESCc1cc(NC(=O)CN2CC(C)(c3ccccc3)C(c3ccc(C(F)(F)F)c(Cl)c3)=N2)ccc1C(F)(F)F
InChIInChI=1S/C27H22ClF6N3O/c1-16-12-19(9-11-20(16)26(29,30)31)35-23(38)14-37-15-25(2,18-6-4-3-5-7-18)24(36-37)17-8-10-21(22(28)13-17)27(32,33)34/h3-13H,14-15H2,1-2H3,(H,35,38)
InChIKeyWYZYXFLFQDVIDT-UHFFFAOYSA-N
MW553.93 g/mol
LogP7.30
Rot. Bonds5

About 2-[5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-4-phenyl-3H-pyrazol-2-yl]-N-[3-methyl-4-(trifluoromethyl)phenyl]acetamide

2-[5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-4-phenyl-3H-pyrazol-2-yl]-N-[3-methyl-4-(trifluoromethyl)phenyl]acetamide (PubChem CID 139656555) has the molecular formula C27H22ClF6N3O and a molecular weight of 553.93 g/mol. Its IUPAC name is 2-[5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-4-phenyl-3H-pyrazol-2-yl]-N-[3-methyl-4-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-4-phenyl-3H-pyrazol-2-yl]-N-[3-methyl-4-(trifluoromethyl)phenyl]acetamide
PubChem CID139656555
Molecular FormulaC27H22ClF6N3O
Molecular Weight553.93 g/mol
Exact Mass553.14
IUPAC Name2-[5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-4-phenyl-3H-pyrazol-2-yl]-N-[3-methyl-4-(trifluoromethyl)phenyl]acetamide
SMILESCc1cc(NC(=O)CN2CC(C)(c3ccccc3)C(c3ccc(C(F)(F)F)c(Cl)c3)=N2)ccc1C(F)(F)F
InChIInChI=1S/C27H22ClF6N3O/c1-16-12-19(9-11-20(16)26(29,30)31)35-23(38)14-37-15-25(2,18-6-4-3-5-7-18)24(36-37)17-8-10-21(22(28)13-17)27(32,33)34/h3-13H,14-15H2,1-2H3,(H,35,38)
InChIKeyWYZYXFLFQDVIDT-UHFFFAOYSA-N
XLogP7.30
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.93
LogP ≤ 57.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-4-phenyl-3H-pyrazol-2-yl]-N-[3-methyl-4-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-[5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-4-phenyl-3H-pyrazol-2-yl]-N-[3-methyl-4-(trifluoromethyl)phenyl]acetamide (CID 139656555) is 2-[5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-4-phenyl-3H-pyrazol-2-yl]-N-[3-methyl-4-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-[5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-4-phenyl-3H-pyrazol-2-yl]-N-[3-methyl-4-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-[5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-4-phenyl-3H-pyrazol-2-yl]-N-[3-methyl-4-(trifluoromethyl)phenyl]acetamide is Cc1cc(NC(=O)CN2CC(C)(c3ccccc3)C(c3ccc(C(F)(F)F)c(Cl)c3)=N2)ccc1C(F)(F)F.
What is the InChIKey of 2-[5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-4-phenyl-3H-pyrazol-2-yl]-N-[3-methyl-4-(trifluoromethyl)phenyl]acetamide?
The InChIKey is WYZYXFLFQDVIDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22ClF6N3O/c1-16-12-19(9-11-20(16)26(29,30)31)35-23(38)14-37-15-25(2,18-6-4-3-5-7-18)24(36-37)17-8-10-21(22(28)13-17)27(32,33)34/h3-13H,14-15H2,1-2H3,(H,35,38).
What are the key properties of 2-[5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-4-phenyl-3H-pyrazol-2-yl]-N-[3-methyl-4-(trifluoromethyl)phenyl]acetamide?
2-[5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-4-phenyl-3H-pyrazol-2-yl]-N-[3-methyl-4-(trifluoromethyl)phenyl]acetamide has a molecular weight of 553.93 g/mol, XLogP of 7.30, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-4-phenyl-3H-pyrazol-2-yl]-N-[3-methyl-4-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 139656555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).