N-[[3-(phenoxymethyl)phenyl]methyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide

C22H19F3N2O2S — CID 55903101

IUPACN-[[3-(phenoxymethyl)phenyl]methyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide
SMILESO=C(CSc1ccc(C(F)(F)F)cn1)NCc1cccc(COc2ccccc2)c1
InChIInChI=1S/C22H19F3N2O2S/c23-22(24,25)18-9-10-21(27-13-18)30-15-20(28)26-12-16-5-4-6-17(11-16)14-29-19-7-2-1-3-8-19/h1-11,13H,12,14-15H2,(H,26,28)
InChIKeyLCQDPBGRSNNWIN-UHFFFAOYSA-N
MW432.47 g/mol
LogP5.09
Rot. Bonds8

About N-[[3-(phenoxymethyl)phenyl]methyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide

N-[[3-(phenoxymethyl)phenyl]methyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide (PubChem CID 55903101) has the molecular formula C22H19F3N2O2S and a molecular weight of 432.47 g/mol. Its IUPAC name is N-[[3-(phenoxymethyl)phenyl]methyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[[3-(phenoxymethyl)phenyl]methyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide
PubChem CID55903101
Molecular FormulaC22H19F3N2O2S
Molecular Weight432.47 g/mol
Exact Mass432.11
IUPAC NameN-[[3-(phenoxymethyl)phenyl]methyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide
SMILESO=C(CSc1ccc(C(F)(F)F)cn1)NCc1cccc(COc2ccccc2)c1
InChIInChI=1S/C22H19F3N2O2S/c23-22(24,25)18-9-10-21(27-13-18)30-15-20(28)26-12-16-5-4-6-17(11-16)14-29-19-7-2-1-3-8-19/h1-11,13H,12,14-15H2,(H,26,28)
InChIKeyLCQDPBGRSNNWIN-UHFFFAOYSA-N
XLogP5.09
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.47
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2-phenylmethoxy-4-pyridinyl)methyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide
CID 55715793
N-(2-phenylethyl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide
CID 17440632
N-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide
CID 78864072
3-[[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]amino]propanoic acid
CID 119140122
2-(6-phenylpyridazin-3-yl)sulfanyl-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
CID 6402505
N-[2-(4-chlorophenoxy)ethyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide
CID 35149223
N-methyl-N-propan-2-yl-4-[[[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]amino]methyl]benzamide
CID 55611735
N-[(2-ethoxy-3-pyridinyl)methyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide
CID 134004654
2-pyrimidin-2-ylsulfanyl-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
CID 4271129
N-(2,2,2-trifluoroethyl)-2-[[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]amino]benzamide
CID 55428851
2-[2-(phenoxymethyl)benzimidazol-1-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
CID 35805286
2-[4-[[3-(trifluoromethyl)phenyl]methoxy]pyrazol-1-yl]acetic acid
CID 117234296

Frequently Asked Questions

What is the IUPAC name of N-[[3-(phenoxymethyl)phenyl]methyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide?
The IUPAC name of N-[[3-(phenoxymethyl)phenyl]methyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide (CID 55903101) is N-[[3-(phenoxymethyl)phenyl]methyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide.
What is the SMILES notation for N-[[3-(phenoxymethyl)phenyl]methyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide?
The canonical SMILES for N-[[3-(phenoxymethyl)phenyl]methyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide is O=C(CSc1ccc(C(F)(F)F)cn1)NCc1cccc(COc2ccccc2)c1.
What is the InChIKey of N-[[3-(phenoxymethyl)phenyl]methyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide?
The InChIKey is LCQDPBGRSNNWIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N2O2S/c23-22(24,25)18-9-10-21(27-13-18)30-15-20(28)26-12-16-5-4-6-17(11-16)14-29-19-7-2-1-3-8-19/h1-11,13H,12,14-15H2,(H,26,28).
What are the key properties of N-[[3-(phenoxymethyl)phenyl]methyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide?
N-[[3-(phenoxymethyl)phenyl]methyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide has a molecular weight of 432.47 g/mol, XLogP of 5.09, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(phenoxymethyl)phenyl]methyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide is sourced from PubChem (CID 55903101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).