2-propan-2-ylsulfanyl-N-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]benzamide

C18H19F3N2O2S — CID 55613755

IUPAC2-propan-2-ylsulfanyl-N-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]benzamide
SMILESCC(C)Sc1ccccc1C(=O)NCc1cccnc1OCC(F)(F)F
InChIInChI=1S/C18H19F3N2O2S/c1-12(2)26-15-8-4-3-7-14(15)16(24)23-10-13-6-5-9-22-17(13)25-11-18(19,20)21/h3-9,12H,10-11H2,1-2H3,(H,23,24)
InChIKeyCTFVJCLDQXRWPV-UHFFFAOYSA-N
MW384.42 g/mol
LogP4.45
Rot. Bonds7

About 2-propan-2-ylsulfanyl-N-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]benzamide

2-propan-2-ylsulfanyl-N-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]benzamide (PubChem CID 55613755) has the molecular formula C18H19F3N2O2S and a molecular weight of 384.42 g/mol. Its IUPAC name is 2-propan-2-ylsulfanyl-N-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]benzamide.

Molecular Properties

Compound Name2-propan-2-ylsulfanyl-N-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]benzamide
PubChem CID55613755
Molecular FormulaC18H19F3N2O2S
Molecular Weight384.42 g/mol
Exact Mass384.11
IUPAC Name2-propan-2-ylsulfanyl-N-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]benzamide
SMILESCC(C)Sc1ccccc1C(=O)NCc1cccnc1OCC(F)(F)F
InChIInChI=1S/C18H19F3N2O2S/c1-12(2)26-15-8-4-3-7-14(15)16(24)23-10-13-6-5-9-22-17(13)25-11-18(19,20)21/h3-9,12H,10-11H2,1-2H3,(H,23,24)
InChIKeyCTFVJCLDQXRWPV-UHFFFAOYSA-N
XLogP4.45
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.42
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-phenylsulfanyl-N-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]propanamide
CID 55613812
N-[(2-fluorophenyl)methyl]-2-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide
CID 31900375
2-hydroxy-5-methyl-N-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]benzamide
CID 37297652
2-ethoxy-N-[2-oxo-2-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methylamino]ethyl]benzamide
CID 46424285
4-bromo-5-propan-2-yl-N-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]-1H-pyrazole-3-carboxamide
CID 56563614
(2R)-2-pyrazol-1-yl-N-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]propanamide
CID 94022211
(2R)-2-amino-3-hydroxy-N-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]propanamide
CID 142480215
N-[(2-fluorophenyl)methyl]-2-propan-2-ylsulfanylpyridine-3-carboxamide
CID 46489598
6-oxo-N-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]-1H-pyridazine-3-carboxamide
CID 37298369
2-(2-bromo-4,5-diethoxyphenyl)-N-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]acetamide
CID 46447585
2-(2-cyanophenoxy)-N-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]propanamide
CID 55614028
methyl 2-[2-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methylcarbamoyl]phenyl]sulfanylpropanoate
CID 55962327

Frequently Asked Questions

What is the IUPAC name of 2-propan-2-ylsulfanyl-N-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]benzamide?
The IUPAC name of 2-propan-2-ylsulfanyl-N-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]benzamide (CID 55613755) is 2-propan-2-ylsulfanyl-N-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]benzamide.
What is the SMILES notation for 2-propan-2-ylsulfanyl-N-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]benzamide?
The canonical SMILES for 2-propan-2-ylsulfanyl-N-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]benzamide is CC(C)Sc1ccccc1C(=O)NCc1cccnc1OCC(F)(F)F.
What is the InChIKey of 2-propan-2-ylsulfanyl-N-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]benzamide?
The InChIKey is CTFVJCLDQXRWPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3N2O2S/c1-12(2)26-15-8-4-3-7-14(15)16(24)23-10-13-6-5-9-22-17(13)25-11-18(19,20)21/h3-9,12H,10-11H2,1-2H3,(H,23,24).
What are the key properties of 2-propan-2-ylsulfanyl-N-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]benzamide?
2-propan-2-ylsulfanyl-N-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]benzamide has a molecular weight of 384.42 g/mol, XLogP of 4.45, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-ylsulfanyl-N-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]benzamide is sourced from PubChem (CID 55613755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).