N-[2-[4-(5-chloro-3-pyridinyl)-2-(trifluoromethyl)phenyl]-2,2-difluoroethyl]-2-(trifluoromethyl)benzamide

C22H13ClF8N2O — CID 126578730

IUPACN-[2-[4-(5-chloro-3-pyridinyl)-2-(trifluoromethyl)phenyl]-2,2-difluoroethyl]-2-(trifluoromethyl)benzamide
SMILESO=C(NCC(F)(F)c1ccc(-c2cncc(Cl)c2)cc1C(F)(F)F)c1ccccc1C(F)(F)F
InChIInChI=1S/C22H13ClF8N2O/c23-14-7-13(9-32-10-14)12-5-6-17(18(8-12)22(29,30)31)20(24,25)11-33-19(34)15-3-1-2-4-16(15)21(26,27)28/h1-10H,11H2,(H,33,34)
InChIKeyTUPPPKMATPHSJD-UHFFFAOYSA-N
MW508.80 g/mol
LogP6.96
Rot. Bonds5

About N-[2-[4-(5-chloro-3-pyridinyl)-2-(trifluoromethyl)phenyl]-2,2-difluoroethyl]-2-(trifluoromethyl)benzamide

N-[2-[4-(5-chloro-3-pyridinyl)-2-(trifluoromethyl)phenyl]-2,2-difluoroethyl]-2-(trifluoromethyl)benzamide (PubChem CID 126578730) has the molecular formula C22H13ClF8N2O and a molecular weight of 508.80 g/mol. Its IUPAC name is N-[2-[4-(5-chloro-3-pyridinyl)-2-(trifluoromethyl)phenyl]-2,2-difluoroethyl]-2-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[2-[4-(5-chloro-3-pyridinyl)-2-(trifluoromethyl)phenyl]-2,2-difluoroethyl]-2-(trifluoromethyl)benzamide
PubChem CID126578730
Molecular FormulaC22H13ClF8N2O
Molecular Weight508.80 g/mol
Exact Mass508.06
IUPAC NameN-[2-[4-(5-chloro-3-pyridinyl)-2-(trifluoromethyl)phenyl]-2,2-difluoroethyl]-2-(trifluoromethyl)benzamide
SMILESO=C(NCC(F)(F)c1ccc(-c2cncc(Cl)c2)cc1C(F)(F)F)c1ccccc1C(F)(F)F
InChIInChI=1S/C22H13ClF8N2O/c23-14-7-13(9-32-10-14)12-5-6-17(18(8-12)22(29,30)31)20(24,25)11-33-19(34)15-3-1-2-4-16(15)21(26,27)28/h1-10H,11H2,(H,33,34)
InChIKeyTUPPPKMATPHSJD-UHFFFAOYSA-N
XLogP6.96
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.80
LogP ≤ 56.96
H-Bond Donors ≤ 51
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-[2,2-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-[3-chloro-5-(4-chlorophenyl)-2-pyridinyl]-2,2-difluoroethyl]-2-(trifluoromethyl)benzamide
CID 118025025
N-[2,2-difluoro-2-[4-pyrimidin-5-yl-2-(trifluoromethyl)phenyl]ethyl]-2-(trifluoromethyl)pyridine-3-carboxamide
CID 126578757
N-[2,2-difluoro-2-[2-fluoro-4-(6-fluoro-3-pyridinyl)phenyl]ethyl]-2-(trifluoromethyl)benzamide
CID 126578719
N-[2-[3-chloro-5-(4-isocyanophenyl)-2-pyridinyl]-2,2-difluoroethyl]-2-(trifluoromethyl)benzamide
CID 140733406
N-[2-[4-(2-acetamido-4-pyridinyl)-2-chlorophenyl]-2,2-difluoroethyl]-2-(trifluoromethyl)benzamide
CID 126578714
N-[2,2-difluoro-2-[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]ethyl]-2-(trifluoromethyl)benzamide
CID 126578727
N-[2-[3-chloro-5-(4-methoxyphenyl)-2-pyridinyl]-2,2-difluoroethyl]-2-(trifluoromethyl)benzamide
CID 118033974
2-chloro-N-[2-(2,4-dichlorophenyl)-2,2-difluoroethyl]benzamide
CID 125464994
N-[(5-thiophen-3-yl-3-pyridinyl)methyl]-2-(trifluoromethyl)benzamide
CID 90627839

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(5-chloro-3-pyridinyl)-2-(trifluoromethyl)phenyl]-2,2-difluoroethyl]-2-(trifluoromethyl)benzamide?
The IUPAC name of N-[2-[4-(5-chloro-3-pyridinyl)-2-(trifluoromethyl)phenyl]-2,2-difluoroethyl]-2-(trifluoromethyl)benzamide (CID 126578730) is N-[2-[4-(5-chloro-3-pyridinyl)-2-(trifluoromethyl)phenyl]-2,2-difluoroethyl]-2-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[2-[4-(5-chloro-3-pyridinyl)-2-(trifluoromethyl)phenyl]-2,2-difluoroethyl]-2-(trifluoromethyl)benzamide?
The canonical SMILES for N-[2-[4-(5-chloro-3-pyridinyl)-2-(trifluoromethyl)phenyl]-2,2-difluoroethyl]-2-(trifluoromethyl)benzamide is O=C(NCC(F)(F)c1ccc(-c2cncc(Cl)c2)cc1C(F)(F)F)c1ccccc1C(F)(F)F.
What is the InChIKey of N-[2-[4-(5-chloro-3-pyridinyl)-2-(trifluoromethyl)phenyl]-2,2-difluoroethyl]-2-(trifluoromethyl)benzamide?
The InChIKey is TUPPPKMATPHSJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13ClF8N2O/c23-14-7-13(9-32-10-14)12-5-6-17(18(8-12)22(29,30)31)20(24,25)11-33-19(34)15-3-1-2-4-16(15)21(26,27)28/h1-10H,11H2,(H,33,34).
What are the key properties of N-[2-[4-(5-chloro-3-pyridinyl)-2-(trifluoromethyl)phenyl]-2,2-difluoroethyl]-2-(trifluoromethyl)benzamide?
N-[2-[4-(5-chloro-3-pyridinyl)-2-(trifluoromethyl)phenyl]-2,2-difluoroethyl]-2-(trifluoromethyl)benzamide has a molecular weight of 508.80 g/mol, XLogP of 6.96, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(5-chloro-3-pyridinyl)-2-(trifluoromethyl)phenyl]-2,2-difluoroethyl]-2-(trifluoromethyl)benzamide is sourced from PubChem (CID 126578730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).