(4S)-2-oxo-N-[(1R)-1-phenylethyl]-4-[4-(trifluoromethyl)phenyl]sulfanylazetidine-1-carboxamide

C19H17F3N2O2S — CID 155529221

IUPAC(4S)-2-oxo-N-[(1R)-1-phenylethyl]-4-[4-(trifluoromethyl)phenyl]sulfanylazetidine-1-carboxamide
SMILESC[C@@H](NC(=O)N1C(=O)C[C@@H]1Sc1ccc(C(F)(F)F)cc1)c1ccccc1
InChIInChI=1S/C19H17F3N2O2S/c1-12(13-5-3-2-4-6-13)23-18(26)24-16(25)11-17(24)27-15-9-7-14(8-10-15)19(20,21)22/h2-10,12,17H,11H2,1H3,(H,23,26)/t12-,17+/m1/s1
InChIKeyXTINARULCYTRIK-PXAZEXFGSA-N
MW394.42 g/mol
LogP4.83
Rot. Bonds4

About (4S)-2-oxo-N-[(1R)-1-phenylethyl]-4-[4-(trifluoromethyl)phenyl]sulfanylazetidine-1-carboxamide

(4S)-2-oxo-N-[(1R)-1-phenylethyl]-4-[4-(trifluoromethyl)phenyl]sulfanylazetidine-1-carboxamide (PubChem CID 155529221) has the molecular formula C19H17F3N2O2S and a molecular weight of 394.42 g/mol. Its IUPAC name is (4S)-2-oxo-N-[(1R)-1-phenylethyl]-4-[4-(trifluoromethyl)phenyl]sulfanylazetidine-1-carboxamide.

Molecular Properties

Compound Name(4S)-2-oxo-N-[(1R)-1-phenylethyl]-4-[4-(trifluoromethyl)phenyl]sulfanylazetidine-1-carboxamide
PubChem CID155529221
Molecular FormulaC19H17F3N2O2S
Molecular Weight394.42 g/mol
Exact Mass394.10
IUPAC Name(4S)-2-oxo-N-[(1R)-1-phenylethyl]-4-[4-(trifluoromethyl)phenyl]sulfanylazetidine-1-carboxamide
SMILESC[C@@H](NC(=O)N1C(=O)C[C@@H]1Sc1ccc(C(F)(F)F)cc1)c1ccccc1
InChIInChI=1S/C19H17F3N2O2S/c1-12(13-5-3-2-4-6-13)23-18(26)24-16(25)11-17(24)27-15-9-7-14(8-10-15)19(20,21)22/h2-10,12,17H,11H2,1H3,(H,23,26)/t12-,17+/m1/s1
InChIKeyXTINARULCYTRIK-PXAZEXFGSA-N
XLogP4.83
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.42
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-(4-fluorophenyl)sulfanyl-4-oxo-N-[(1S)-1-phenylethyl]azetidine-1-carboxamide
CID 155551646
(2R)-2-(4-methoxyphenyl)sulfanyl-4-oxo-N-[(1S)-1-phenylethyl]azetidine-1-carboxamide
CID 53363760
(2R)-2-(2-fluorophenyl)sulfanyl-4-oxo-N-[(1S)-1-phenylethyl]azetidine-1-carboxamide
CID 155560672
2-cyano-4-oxo-N-(1-phenylethyl)azetidine-1-carboxamide
CID 144900037
2-[(Z)-1,2-diaminoethenyl]-4-oxo-N-(1-phenylethyl)azetidine-1-carboxamide
CID 174176847
(3S,4S)-4-(trifluoromethyl)-1-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122011408
1-[(1S)-1-phenylethyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 52592652
(5S)-2-oxo-5-phenyl-N-[(1S)-1-phenylethyl]pyrrolidine-1-carboxamide
CID 13293397
N-[(1R)-1-phenylethyl]-8-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-1,7-naphthyridine-7-carboxamide
CID 68895135
3-amino-2-methyl-3-phenyl-N-[1-[4-(trifluoromethyl)phenyl]ethyl]propanamide
CID 119706895
N-[(1R)-1-phenylethyl]-2-[3-(trifluoromethyl)phenyl]sulfanylacetamide
CID 2575823
3-amino-3-phenyl-N-[1-[4-(trifluoromethyl)phenyl]ethyl]propanamide
CID 119949428

Frequently Asked Questions

What is the IUPAC name of (4S)-2-oxo-N-[(1R)-1-phenylethyl]-4-[4-(trifluoromethyl)phenyl]sulfanylazetidine-1-carboxamide?
The IUPAC name of (4S)-2-oxo-N-[(1R)-1-phenylethyl]-4-[4-(trifluoromethyl)phenyl]sulfanylazetidine-1-carboxamide (CID 155529221) is (4S)-2-oxo-N-[(1R)-1-phenylethyl]-4-[4-(trifluoromethyl)phenyl]sulfanylazetidine-1-carboxamide.
What is the SMILES notation for (4S)-2-oxo-N-[(1R)-1-phenylethyl]-4-[4-(trifluoromethyl)phenyl]sulfanylazetidine-1-carboxamide?
The canonical SMILES for (4S)-2-oxo-N-[(1R)-1-phenylethyl]-4-[4-(trifluoromethyl)phenyl]sulfanylazetidine-1-carboxamide is C[C@@H](NC(=O)N1C(=O)C[C@@H]1Sc1ccc(C(F)(F)F)cc1)c1ccccc1.
What is the InChIKey of (4S)-2-oxo-N-[(1R)-1-phenylethyl]-4-[4-(trifluoromethyl)phenyl]sulfanylazetidine-1-carboxamide?
The InChIKey is XTINARULCYTRIK-PXAZEXFGSA-N. The full InChI is InChI=1S/C19H17F3N2O2S/c1-12(13-5-3-2-4-6-13)23-18(26)24-16(25)11-17(24)27-15-9-7-14(8-10-15)19(20,21)22/h2-10,12,17H,11H2,1H3,(H,23,26)/t12-,17+/m1/s1.
What are the key properties of (4S)-2-oxo-N-[(1R)-1-phenylethyl]-4-[4-(trifluoromethyl)phenyl]sulfanylazetidine-1-carboxamide?
(4S)-2-oxo-N-[(1R)-1-phenylethyl]-4-[4-(trifluoromethyl)phenyl]sulfanylazetidine-1-carboxamide has a molecular weight of 394.42 g/mol, XLogP of 4.83, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-oxo-N-[(1R)-1-phenylethyl]-4-[4-(trifluoromethyl)phenyl]sulfanylazetidine-1-carboxamide is sourced from PubChem (CID 155529221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).