4,4,4-trifluoro-N-(1-phenylethyl)-3-(phenylsulfanylmethyl)butanamide

C19H20F3NOS — CID 151213976

IUPAC4,4,4-trifluoro-N-(1-phenylethyl)-3-(phenylsulfanylmethyl)butanamide
SMILESCC(NC(=O)CC(CSc1ccccc1)C(F)(F)F)c1ccccc1
InChIInChI=1S/C19H20F3NOS/c1-14(15-8-4-2-5-9-15)23-18(24)12-16(19(20,21)22)13-25-17-10-6-3-7-11-17/h2-11,14,16H,12-13H2,1H3,(H,23,24)
InChIKeyNKWGWHYQOAXWDY-UHFFFAOYSA-N
MW367.44 g/mol
LogP5.22
Rot. Bonds7

About 4,4,4-trifluoro-N-(1-phenylethyl)-3-(phenylsulfanylmethyl)butanamide

4,4,4-trifluoro-N-(1-phenylethyl)-3-(phenylsulfanylmethyl)butanamide (PubChem CID 151213976) has the molecular formula C19H20F3NOS and a molecular weight of 367.44 g/mol. Its IUPAC name is 4,4,4-trifluoro-N-(1-phenylethyl)-3-(phenylsulfanylmethyl)butanamide.

Molecular Properties

Compound Name4,4,4-trifluoro-N-(1-phenylethyl)-3-(phenylsulfanylmethyl)butanamide
PubChem CID151213976
Molecular FormulaC19H20F3NOS
Molecular Weight367.44 g/mol
Exact Mass367.12
IUPAC Name4,4,4-trifluoro-N-(1-phenylethyl)-3-(phenylsulfanylmethyl)butanamide
SMILESCC(NC(=O)CC(CSc1ccccc1)C(F)(F)F)c1ccccc1
InChIInChI=1S/C19H20F3NOS/c1-14(15-8-4-2-5-9-15)23-18(24)12-16(19(20,21)22)13-25-17-10-6-3-7-11-17/h2-11,14,16H,12-13H2,1H3,(H,23,24)
InChIKeyNKWGWHYQOAXWDY-UHFFFAOYSA-N
XLogP5.22
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.44
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-(1-phenylethyl)-2-phenylsulfanylacetamide
CID 2889950
3-phenyl-N-(1-phenylethyl)butanamide
CID 85158546
N-[(1R)-1-phenylethyl]-2-sulfanylacetamide
CID 130013972
2-amino-N-(1-phenylethyl)acetamide
CID 10631169
2-fluoro-N-(1-phenylethyl)acetamide
CID 10329953
(3S)-4,4,4-trichloro-3-hydroxy-N-[(1R)-1-phenylethyl]butanamide
CID 2412800
2-(4-fluorophenyl)sulfanyl-N-[(1R)-1-phenylethyl]acetamide
CID 894218
(2R)-2-methyl-N,N'-bis[(1R)-1-phenylethyl]butanediamide
CID 42563153
N-[(1R)-1-phenylethyl]-2-[3-(trifluoromethyl)phenyl]sulfanylacetamide
CID 2575823
(3R)-4,4,4-trifluoro-N-[(1S)-1-phenylethyl]-3-(1-phenylethylideneamino)butanamide
CID 10546572
5-methyl-3-[2-oxo-2-(1-phenylethylamino)ethyl]hexanoic acid
CID 59855513
3-amino-3-phenyl-N-[1-[4-(trifluoromethyl)phenyl]ethyl]propanamide
CID 119949428

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-N-(1-phenylethyl)-3-(phenylsulfanylmethyl)butanamide?
The IUPAC name of 4,4,4-trifluoro-N-(1-phenylethyl)-3-(phenylsulfanylmethyl)butanamide (CID 151213976) is 4,4,4-trifluoro-N-(1-phenylethyl)-3-(phenylsulfanylmethyl)butanamide.
What is the SMILES notation for 4,4,4-trifluoro-N-(1-phenylethyl)-3-(phenylsulfanylmethyl)butanamide?
The canonical SMILES for 4,4,4-trifluoro-N-(1-phenylethyl)-3-(phenylsulfanylmethyl)butanamide is CC(NC(=O)CC(CSc1ccccc1)C(F)(F)F)c1ccccc1.
What is the InChIKey of 4,4,4-trifluoro-N-(1-phenylethyl)-3-(phenylsulfanylmethyl)butanamide?
The InChIKey is NKWGWHYQOAXWDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F3NOS/c1-14(15-8-4-2-5-9-15)23-18(24)12-16(19(20,21)22)13-25-17-10-6-3-7-11-17/h2-11,14,16H,12-13H2,1H3,(H,23,24).
What are the key properties of 4,4,4-trifluoro-N-(1-phenylethyl)-3-(phenylsulfanylmethyl)butanamide?
4,4,4-trifluoro-N-(1-phenylethyl)-3-(phenylsulfanylmethyl)butanamide has a molecular weight of 367.44 g/mol, XLogP of 5.22, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-N-(1-phenylethyl)-3-(phenylsulfanylmethyl)butanamide is sourced from PubChem (CID 151213976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).