2-(difluoromethylsulfanyl)-N-[[3-(phenoxymethyl)phenyl]methyl]pyridine-3-carboxamide

C21H18F2N2O2S — CID 55954790

IUPAC2-(difluoromethylsulfanyl)-N-[[3-(phenoxymethyl)phenyl]methyl]pyridine-3-carboxamide
SMILESO=C(NCc1cccc(COc2ccccc2)c1)c1cccnc1SC(F)F
InChIInChI=1S/C21H18F2N2O2S/c22-21(23)28-20-18(10-5-11-24-20)19(26)25-13-15-6-4-7-16(12-15)14-27-17-8-2-1-3-9-17/h1-12,21H,13-14H2,(H,25,26)
InChIKeyNEHAXBUIFIFTQE-UHFFFAOYSA-N
MW400.45 g/mol
LogP4.91
Rot. Bonds8

About 2-(difluoromethylsulfanyl)-N-[[3-(phenoxymethyl)phenyl]methyl]pyridine-3-carboxamide

2-(difluoromethylsulfanyl)-N-[[3-(phenoxymethyl)phenyl]methyl]pyridine-3-carboxamide (PubChem CID 55954790) has the molecular formula C21H18F2N2O2S and a molecular weight of 400.45 g/mol. Its IUPAC name is 2-(difluoromethylsulfanyl)-N-[[3-(phenoxymethyl)phenyl]methyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-(difluoromethylsulfanyl)-N-[[3-(phenoxymethyl)phenyl]methyl]pyridine-3-carboxamide
PubChem CID55954790
Molecular FormulaC21H18F2N2O2S
Molecular Weight400.45 g/mol
Exact Mass400.11
IUPAC Name2-(difluoromethylsulfanyl)-N-[[3-(phenoxymethyl)phenyl]methyl]pyridine-3-carboxamide
SMILESO=C(NCc1cccc(COc2ccccc2)c1)c1cccnc1SC(F)F
InChIInChI=1S/C21H18F2N2O2S/c22-21(23)28-20-18(10-5-11-24-20)19(26)25-13-15-6-4-7-16(12-15)14-27-17-8-2-1-3-9-17/h1-12,21H,13-14H2,(H,25,26)
InChIKeyNEHAXBUIFIFTQE-UHFFFAOYSA-N
XLogP4.91
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.45
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(difluoromethylsulfanyl)-N-[(2-methoxy-4-pyridinyl)methyl]pyridine-3-carboxamide
CID 18167359
2-(difluoromethylsulfanyl)-N'-[5-(phenoxymethyl)furan-2-carbonyl]pyridine-3-carbohydrazide
CID 24553921
N-[3-[[4-(cyanomethyl)phenoxy]methyl]phenyl]-2-(difluoromethylsulfanyl)pyridine-3-carboxamide
CID 78901674
2-(difluoromethylsulfanyl)-N-[[4-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxamide
CID 24553021
N-[[3-(methoxymethyl)phenyl]methyl]-2-(trifluoromethylsulfanyl)pyridine-3-carboxamide
CID 47856181
N-[2-(3-bromophenoxy)ethyl]-2-(difluoromethylsulfanyl)pyridine-3-carboxamide
CID 55976011
2-(difluoromethylsulfanyl)-N-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]pyridine-3-carboxamide
CID 55858888
2-(difluoromethylsulfanyl)-N-(2-phenylsulfanylethyl)pyridine-3-carboxamide
CID 78810821
2-amino-N-[[3-[(3-methoxyphenyl)methoxy]phenyl]methyl]pyridine-3-carboxamide
CID 58104552
2-(difluoromethylsulfanyl)-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyridine-3-carboxamide
CID 17429690
2-(difluoromethylsulfanyl)-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]pyridine-3-carboxamide
CID 24551024
2-(difluoromethylsulfanyl)-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]pyridine-3-carboxamide
CID 27865728

Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethylsulfanyl)-N-[[3-(phenoxymethyl)phenyl]methyl]pyridine-3-carboxamide?
The IUPAC name of 2-(difluoromethylsulfanyl)-N-[[3-(phenoxymethyl)phenyl]methyl]pyridine-3-carboxamide (CID 55954790) is 2-(difluoromethylsulfanyl)-N-[[3-(phenoxymethyl)phenyl]methyl]pyridine-3-carboxamide.
What is the SMILES notation for 2-(difluoromethylsulfanyl)-N-[[3-(phenoxymethyl)phenyl]methyl]pyridine-3-carboxamide?
The canonical SMILES for 2-(difluoromethylsulfanyl)-N-[[3-(phenoxymethyl)phenyl]methyl]pyridine-3-carboxamide is O=C(NCc1cccc(COc2ccccc2)c1)c1cccnc1SC(F)F.
What is the InChIKey of 2-(difluoromethylsulfanyl)-N-[[3-(phenoxymethyl)phenyl]methyl]pyridine-3-carboxamide?
The InChIKey is NEHAXBUIFIFTQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F2N2O2S/c22-21(23)28-20-18(10-5-11-24-20)19(26)25-13-15-6-4-7-16(12-15)14-27-17-8-2-1-3-9-17/h1-12,21H,13-14H2,(H,25,26).
What are the key properties of 2-(difluoromethylsulfanyl)-N-[[3-(phenoxymethyl)phenyl]methyl]pyridine-3-carboxamide?
2-(difluoromethylsulfanyl)-N-[[3-(phenoxymethyl)phenyl]methyl]pyridine-3-carboxamide has a molecular weight of 400.45 g/mol, XLogP of 4.91, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethylsulfanyl)-N-[[3-(phenoxymethyl)phenyl]methyl]pyridine-3-carboxamide is sourced from PubChem (CID 55954790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).