N-[2,2-difluoro-2-[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]ethyl]-2-(trifluoromethyl)benzamide

C20H15F6N3O — CID 126578727

IUPACN-[2,2-difluoro-2-[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]ethyl]-2-(trifluoromethyl)benzamide
SMILESCn1cc(-c2ccc(C(F)(F)CNC(=O)c3ccccc3C(F)(F)F)c(F)c2)cn1
InChIInChI=1S/C20H15F6N3O/c1-29-10-13(9-28-29)12-6-7-16(17(21)8-12)19(22,23)11-27-18(30)14-4-2-3-5-15(14)20(24,25)26/h2-10H,11H2,1H3,(H,27,30)
InChIKeyUZYDCDUZPARCJS-UHFFFAOYSA-N
MW427.35 g/mol
LogP4.77
Rot. Bonds5

About N-[2,2-difluoro-2-[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]ethyl]-2-(trifluoromethyl)benzamide

N-[2,2-difluoro-2-[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]ethyl]-2-(trifluoromethyl)benzamide (PubChem CID 126578727) has the molecular formula C20H15F6N3O and a molecular weight of 427.35 g/mol. Its IUPAC name is N-[2,2-difluoro-2-[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]ethyl]-2-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[2,2-difluoro-2-[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]ethyl]-2-(trifluoromethyl)benzamide
PubChem CID126578727
Molecular FormulaC20H15F6N3O
Molecular Weight427.35 g/mol
Exact Mass427.11
IUPAC NameN-[2,2-difluoro-2-[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]ethyl]-2-(trifluoromethyl)benzamide
SMILESCn1cc(-c2ccc(C(F)(F)CNC(=O)c3ccccc3C(F)(F)F)c(F)c2)cn1
InChIInChI=1S/C20H15F6N3O/c1-29-10-13(9-28-29)12-6-7-16(17(21)8-12)19(22,23)11-27-18(30)14-4-2-3-5-15(14)20(24,25)26/h2-10H,11H2,1H3,(H,27,30)
InChIKeyUZYDCDUZPARCJS-UHFFFAOYSA-N
XLogP4.77
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.35
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2,2-difluoro-2-[2-fluoro-4-(6-fluoro-3-pyridinyl)phenyl]ethyl]-2-(trifluoromethyl)benzamide
CID 126578719
N-[2,2-difluoro-2-[4-(4-fluorophenyl)-2-(trifluoromethyl)phenyl]ethyl]-2-(trifluoromethyl)benzamide
CID 121304779
N-[2,2-difluoro-2-[4-(1H-pyrazol-4-yl)-2-(trifluoromethyl)phenyl]ethyl]-2-(trifluoromethyl)benzamide
CID 126578741
N-[2-[4-(6-acetamido-3-pyridinyl)-2-(trifluoromethyl)phenyl]-2,2-difluoroethyl]-2-(trifluoromethyl)benzamide
CID 126586990
N-[2-[4-(5-chloro-3-pyridinyl)-2-(trifluoromethyl)phenyl]-2,2-difluoroethyl]-2-(trifluoromethyl)benzamide
CID 126578730
4-(1-methylpyrazol-4-yl)-N-[2-oxo-2-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]ethyl]benzamide
CID 59559602
N-[2-[4-(2-acetamido-4-pyridinyl)-2-chlorophenyl]-2,2-difluoroethyl]-2-(trifluoromethyl)benzamide
CID 126578714
N-[2-[3-chloro-5-(4-chlorophenyl)-2-pyridinyl]-2,2-difluoroethyl]-2-(trifluoromethyl)benzamide
CID 118025025
2-bromo-N-[2-(2,4-difluorophenyl)-2,2-difluoroethyl]benzamide
CID 125465006
N-[2-[3-chloro-5-(4-isocyanophenyl)-2-pyridinyl]-2,2-difluoroethyl]-2-(trifluoromethyl)benzamide
CID 140733406
2-fluoro-5-(1-methylpyrazol-4-yl)benzoic acid
CID 39826399
N-[2-[3-chloro-5-(4-methoxyphenyl)-2-pyridinyl]-2,2-difluoroethyl]-2-(trifluoromethyl)benzamide
CID 118033974

Frequently Asked Questions

What is the IUPAC name of N-[2,2-difluoro-2-[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]ethyl]-2-(trifluoromethyl)benzamide?
The IUPAC name of N-[2,2-difluoro-2-[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]ethyl]-2-(trifluoromethyl)benzamide (CID 126578727) is N-[2,2-difluoro-2-[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]ethyl]-2-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[2,2-difluoro-2-[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]ethyl]-2-(trifluoromethyl)benzamide?
The canonical SMILES for N-[2,2-difluoro-2-[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]ethyl]-2-(trifluoromethyl)benzamide is Cn1cc(-c2ccc(C(F)(F)CNC(=O)c3ccccc3C(F)(F)F)c(F)c2)cn1.
What is the InChIKey of N-[2,2-difluoro-2-[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]ethyl]-2-(trifluoromethyl)benzamide?
The InChIKey is UZYDCDUZPARCJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F6N3O/c1-29-10-13(9-28-29)12-6-7-16(17(21)8-12)19(22,23)11-27-18(30)14-4-2-3-5-15(14)20(24,25)26/h2-10H,11H2,1H3,(H,27,30).
What are the key properties of N-[2,2-difluoro-2-[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]ethyl]-2-(trifluoromethyl)benzamide?
N-[2,2-difluoro-2-[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]ethyl]-2-(trifluoromethyl)benzamide has a molecular weight of 427.35 g/mol, XLogP of 4.77, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,2-difluoro-2-[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]ethyl]-2-(trifluoromethyl)benzamide is sourced from PubChem (CID 126578727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).