N-(2,2-difluoroethyl)-N-[4-(2-fluorophenyl)-3-pyridinyl]-3-methylsulfonyl-5-(trifluoromethyl)benzamide

C22H16F6N2O3S — CID 86670804

IUPACN-(2,2-difluoroethyl)-N-[4-(2-fluorophenyl)-3-pyridinyl]-3-methylsulfonyl-5-(trifluoromethyl)benzamide
SMILESCS(=O)(=O)c1cc(C(=O)N(CC(F)F)c2cnccc2-c2ccccc2F)cc(C(F)(F)F)c1
InChIInChI=1S/C22H16F6N2O3S/c1-34(32,33)15-9-13(8-14(10-15)22(26,27)28)21(31)30(12-20(24)25)19-11-29-7-6-17(19)16-4-2-3-5-18(16)23/h2-11,20H,12H2,1H3
InChIKeyGWCIDEQHGPRADE-UHFFFAOYSA-N
MW502.44 g/mol
LogP5.22
Rot. Bonds6

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

N-(2,2-difluoroethyl)-N-[4-(2-fluorophenyl)-3-pyridinyl]-3-methylsulfonyl-5-(trifluoromethyl)benzamide (PubChem CID 86670804) has the molecular formula C22H16F6N2O3S and a molecular weight of 502.44 g/mol. Its IUPAC name is N-(2,2-difluoroethyl)-N-[4-(2-fluorophenyl)-3-pyridinyl]-3-methylsulfonyl-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-(2,2-difluoroethyl)-N-[4-(2-fluorophenyl)-3-pyridinyl]-3-methylsulfonyl-5-(trifluoromethyl)benzamide
PubChem CID86670804
Molecular FormulaC22H16F6N2O3S
Molecular Weight502.44 g/mol
Exact Mass502.08
IUPAC NameN-(2,2-difluoroethyl)-N-[4-(2-fluorophenyl)-3-pyridinyl]-3-methylsulfonyl-5-(trifluoromethyl)benzamide
SMILESCS(=O)(=O)c1cc(C(=O)N(CC(F)F)c2cnccc2-c2ccccc2F)cc(C(F)(F)F)c1
InChIInChI=1S/C22H16F6N2O3S/c1-34(32,33)15-9-13(8-14(10-15)22(26,27)28)21(31)30(12-20(24)25)19-11-29-7-6-17(19)16-4-2-3-5-18(16)23/h2-11,20H,12H2,1H3
InChIKeyGWCIDEQHGPRADE-UHFFFAOYSA-N
XLogP5.22
TPSA67.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.44
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(2,2-difluoroethyl)-N-[4-(2-fluorophenyl)-3-pyridinyl]-3-methylsulfonyl-5-(trifluoromethyl)benzamide?
The IUPAC name of N-(2,2-difluoroethyl)-N-[4-(2-fluorophenyl)-3-pyridinyl]-3-methylsulfonyl-5-(trifluoromethyl)benzamide (CID 86670804) is N-(2,2-difluoroethyl)-N-[4-(2-fluorophenyl)-3-pyridinyl]-3-methylsulfonyl-5-(trifluoromethyl)benzamide.
What is the SMILES notation for N-(2,2-difluoroethyl)-N-[4-(2-fluorophenyl)-3-pyridinyl]-3-methylsulfonyl-5-(trifluoromethyl)benzamide?
The canonical SMILES for N-(2,2-difluoroethyl)-N-[4-(2-fluorophenyl)-3-pyridinyl]-3-methylsulfonyl-5-(trifluoromethyl)benzamide is CS(=O)(=O)c1cc(C(=O)N(CC(F)F)c2cnccc2-c2ccccc2F)cc(C(F)(F)F)c1.
What is the InChIKey of N-(2,2-difluoroethyl)-N-[4-(2-fluorophenyl)-3-pyridinyl]-3-methylsulfonyl-5-(trifluoromethyl)benzamide?
The InChIKey is GWCIDEQHGPRADE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F6N2O3S/c1-34(32,33)15-9-13(8-14(10-15)22(26,27)28)21(31)30(12-20(24)25)19-11-29-7-6-17(19)16-4-2-3-5-18(16)23/h2-11,20H,12H2,1H3.
What are the key properties of N-(2,2-difluoroethyl)-N-[4-(2-fluorophenyl)-3-pyridinyl]-3-methylsulfonyl-5-(trifluoromethyl)benzamide?
N-(2,2-difluoroethyl)-N-[4-(2-fluorophenyl)-3-pyridinyl]-3-methylsulfonyl-5-(trifluoromethyl)benzamide has a molecular weight of 502.44 g/mol, XLogP of 5.22, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-difluoroethyl)-N-[4-(2-fluorophenyl)-3-pyridinyl]-3-methylsulfonyl-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 86670804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).