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

C20H13F8N3O — CID 126578741

IUPACN-[2,2-difluoro-2-[4-(1H-pyrazol-4-yl)-2-(trifluoromethyl)phenyl]ethyl]-2-(trifluoromethyl)benzamide
SMILESO=C(NCC(F)(F)c1ccc(-c2cn[nH]c2)cc1C(F)(F)F)c1ccccc1C(F)(F)F
InChIInChI=1S/C20H13F8N3O/c21-18(22,10-29-17(32)13-3-1-2-4-14(13)19(23,24)25)15-6-5-11(12-8-30-31-9-12)7-16(15)20(26,27)28/h1-9H,10H2,(H,29,32)(H,30,31)
InChIKeyHCAGCEFHRFJYGF-UHFFFAOYSA-N
MW463.33 g/mol
LogP5.64
Rot. Bonds5

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

N-[2,2-difluoro-2-[4-(1H-pyrazol-4-yl)-2-(trifluoromethyl)phenyl]ethyl]-2-(trifluoromethyl)benzamide (PubChem CID 126578741) has the molecular formula C20H13F8N3O and a molecular weight of 463.33 g/mol. Its IUPAC name is N-[2,2-difluoro-2-[4-(1H-pyrazol-4-yl)-2-(trifluoromethyl)phenyl]ethyl]-2-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[2,2-difluoro-2-[4-(1H-pyrazol-4-yl)-2-(trifluoromethyl)phenyl]ethyl]-2-(trifluoromethyl)benzamide
PubChem CID126578741
Molecular FormulaC20H13F8N3O
Molecular Weight463.33 g/mol
Exact Mass463.09
IUPAC NameN-[2,2-difluoro-2-[4-(1H-pyrazol-4-yl)-2-(trifluoromethyl)phenyl]ethyl]-2-(trifluoromethyl)benzamide
SMILESO=C(NCC(F)(F)c1ccc(-c2cn[nH]c2)cc1C(F)(F)F)c1ccccc1C(F)(F)F
InChIInChI=1S/C20H13F8N3O/c21-18(22,10-29-17(32)13-3-1-2-4-14(13)19(23,24)25)15-6-5-11(12-8-30-31-9-12)7-16(15)20(26,27)28/h1-9H,10H2,(H,29,32)(H,30,31)
InChIKeyHCAGCEFHRFJYGF-UHFFFAOYSA-N
XLogP5.64
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.33
LogP ≤ 55.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-[2,2-difluoro-2-[4-(4-fluorophenyl)-2-(trifluoromethyl)phenyl]ethyl]-2-(trifluoromethyl)benzamide
CID 121304779
N-[2-[4-(5-chloro-3-pyridinyl)-2-(trifluoromethyl)phenyl]-2,2-difluoroethyl]-2-(trifluoromethyl)benzamide
CID 126578730
N-[2-[4-(6-acetamido-3-pyridinyl)-2-(trifluoromethyl)phenyl]-2,2-difluoroethyl]-2-(trifluoromethyl)benzamide
CID 126586990
N-[2,2-difluoro-2-[2-fluoro-4-(6-fluoro-3-pyridinyl)phenyl]ethyl]-2-(trifluoromethyl)benzamide
CID 126578719
N-[2,2-difluoro-2-[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]ethyl]-2-(trifluoromethyl)benzamide
CID 126578727
N-[2,2-difluoro-2-[4-pyrimidin-5-yl-2-(trifluoromethyl)phenyl]ethyl]-2-(trifluoromethyl)pyridine-3-carboxamide
CID 126578757
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
N-[2-[3-chloro-5-(4-isocyanophenyl)-2-pyridinyl]-2,2-difluoroethyl]-2-(trifluoromethyl)benzamide
CID 140733406
2-(1H-pyrazol-4-yl)-1-[2-(trifluoromethyl)phenyl]ethanone
CID 159419084
N-[2-[3-chloro-5-(4-methoxyphenyl)-2-pyridinyl]-2,2-difluoroethyl]-2-(trifluoromethyl)benzamide
CID 118033974
4-[4-chloro-3-(trifluoromethyl)phenyl]-1H-pyrazole
CID 130466741

Frequently Asked Questions

What is the IUPAC name of N-[2,2-difluoro-2-[4-(1H-pyrazol-4-yl)-2-(trifluoromethyl)phenyl]ethyl]-2-(trifluoromethyl)benzamide?
The IUPAC name of N-[2,2-difluoro-2-[4-(1H-pyrazol-4-yl)-2-(trifluoromethyl)phenyl]ethyl]-2-(trifluoromethyl)benzamide (CID 126578741) is N-[2,2-difluoro-2-[4-(1H-pyrazol-4-yl)-2-(trifluoromethyl)phenyl]ethyl]-2-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[2,2-difluoro-2-[4-(1H-pyrazol-4-yl)-2-(trifluoromethyl)phenyl]ethyl]-2-(trifluoromethyl)benzamide?
The canonical SMILES for N-[2,2-difluoro-2-[4-(1H-pyrazol-4-yl)-2-(trifluoromethyl)phenyl]ethyl]-2-(trifluoromethyl)benzamide is O=C(NCC(F)(F)c1ccc(-c2cn[nH]c2)cc1C(F)(F)F)c1ccccc1C(F)(F)F.
What is the InChIKey of N-[2,2-difluoro-2-[4-(1H-pyrazol-4-yl)-2-(trifluoromethyl)phenyl]ethyl]-2-(trifluoromethyl)benzamide?
The InChIKey is HCAGCEFHRFJYGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F8N3O/c21-18(22,10-29-17(32)13-3-1-2-4-14(13)19(23,24)25)15-6-5-11(12-8-30-31-9-12)7-16(15)20(26,27)28/h1-9H,10H2,(H,29,32)(H,30,31).
What are the key properties of N-[2,2-difluoro-2-[4-(1H-pyrazol-4-yl)-2-(trifluoromethyl)phenyl]ethyl]-2-(trifluoromethyl)benzamide?
N-[2,2-difluoro-2-[4-(1H-pyrazol-4-yl)-2-(trifluoromethyl)phenyl]ethyl]-2-(trifluoromethyl)benzamide has a molecular weight of 463.33 g/mol, XLogP of 5.64, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,2-difluoro-2-[4-(1H-pyrazol-4-yl)-2-(trifluoromethyl)phenyl]ethyl]-2-(trifluoromethyl)benzamide is sourced from PubChem (CID 126578741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).