2-(2-amino-2-oxoethyl)sulfanyl-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]benzamide

C18H17F3N2O3S — CID 31352349

IUPAC2-(2-amino-2-oxoethyl)sulfanyl-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]benzamide
SMILESNC(=O)CSc1ccccc1C(=O)NCc1ccc(OCC(F)(F)F)cc1
InChIInChI=1S/C18H17F3N2O3S/c19-18(20,21)11-26-13-7-5-12(6-8-13)9-23-17(25)14-3-1-2-4-15(14)27-10-16(22)24/h1-8H,9-11H2,(H2,22,24)(H,23,25)
InChIKeyJMNINTJGEVBFAH-UHFFFAOYSA-N
MW398.41 g/mol
LogP3.14
Rot. Bonds8

About 2-(2-amino-2-oxoethyl)sulfanyl-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]benzamide

2-(2-amino-2-oxoethyl)sulfanyl-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]benzamide (PubChem CID 31352349) has the molecular formula C18H17F3N2O3S and a molecular weight of 398.41 g/mol. Its IUPAC name is 2-(2-amino-2-oxoethyl)sulfanyl-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]benzamide.

Molecular Properties

Compound Name2-(2-amino-2-oxoethyl)sulfanyl-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]benzamide
PubChem CID31352349
Molecular FormulaC18H17F3N2O3S
Molecular Weight398.41 g/mol
Exact Mass398.09
IUPAC Name2-(2-amino-2-oxoethyl)sulfanyl-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]benzamide
SMILESNC(=O)CSc1ccccc1C(=O)NCc1ccc(OCC(F)(F)F)cc1
InChIInChI=1S/C18H17F3N2O3S/c19-18(20,21)11-26-13-7-5-12(6-8-13)9-23-17(25)14-3-1-2-4-15(14)27-10-16(22)24/h1-8H,9-11H2,(H2,22,24)(H,23,25)
InChIKeyJMNINTJGEVBFAH-UHFFFAOYSA-N
XLogP3.14
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.41
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-ethoxy-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]benzamide
CID 30293453
2-prop-2-enoxy-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]benzamide
CID 30829879
2-(2-amino-2-oxoethyl)sulfanyl-N-[(6-propan-2-yloxy-3-pyridinyl)methyl]benzamide
CID 55747594
2-[2-(dimethylamino)-2-oxoethyl]sulfanyl-N-[4-(2,2,2-trifluoroethoxy)phenyl]benzamide
CID 17469397
3,5-difluoro-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]benzamide
CID 30293255
2,5-dichloro-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]benzamide
CID 30342567
2-chloro-N-[2-[[N'-methyl-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]carbamimidoyl]amino]ethyl]benzamide
CID 111871989
2-amino-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]acetamide;hydrochloride
CID 119277633
N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]acetamide
CID 60713140
2-(2-methylphenyl)-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]acetamide
CID 30293543
N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]furan-3-carboxamide
CID 18149564
2-amino-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]propanamide;hydrochloride
CID 119277641

Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-2-oxoethyl)sulfanyl-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]benzamide?
The IUPAC name of 2-(2-amino-2-oxoethyl)sulfanyl-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]benzamide (CID 31352349) is 2-(2-amino-2-oxoethyl)sulfanyl-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]benzamide.
What is the SMILES notation for 2-(2-amino-2-oxoethyl)sulfanyl-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]benzamide?
The canonical SMILES for 2-(2-amino-2-oxoethyl)sulfanyl-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]benzamide is NC(=O)CSc1ccccc1C(=O)NCc1ccc(OCC(F)(F)F)cc1.
What is the InChIKey of 2-(2-amino-2-oxoethyl)sulfanyl-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]benzamide?
The InChIKey is JMNINTJGEVBFAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N2O3S/c19-18(20,21)11-26-13-7-5-12(6-8-13)9-23-17(25)14-3-1-2-4-15(14)27-10-16(22)24/h1-8H,9-11H2,(H2,22,24)(H,23,25).
What are the key properties of 2-(2-amino-2-oxoethyl)sulfanyl-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]benzamide?
2-(2-amino-2-oxoethyl)sulfanyl-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]benzamide has a molecular weight of 398.41 g/mol, XLogP of 3.14, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-2-oxoethyl)sulfanyl-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]benzamide is sourced from PubChem (CID 31352349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).