(3S)-N,N-dibenzyl-3-(3,3,3-trifluoropropylsulfanyl)butanamide

C21H24F3NOS — CID 164674803

IUPAC(3S)-N,N-dibenzyl-3-(3,3,3-trifluoropropylsulfanyl)butanamide
SMILESC[C@@H](CC(=O)N(Cc1ccccc1)Cc1ccccc1)SCCC(F)(F)F
InChIInChI=1S/C21H24F3NOS/c1-17(27-13-12-21(22,23)24)14-20(26)25(15-18-8-4-2-5-9-18)16-19-10-6-3-7-11-19/h2-11,17H,12-16H2,1H3/t17-/m0/s1
InChIKeyBLDNJPQVJPRLEM-KRWDZBQOSA-N
MW395.49 g/mol
LogP5.68
Rot. Bonds9

About (3S)-N,N-dibenzyl-3-(3,3,3-trifluoropropylsulfanyl)butanamide

(3S)-N,N-dibenzyl-3-(3,3,3-trifluoropropylsulfanyl)butanamide (PubChem CID 164674803) has the molecular formula C21H24F3NOS and a molecular weight of 395.49 g/mol. Its IUPAC name is (3S)-N,N-dibenzyl-3-(3,3,3-trifluoropropylsulfanyl)butanamide.

Molecular Properties

Compound Name(3S)-N,N-dibenzyl-3-(3,3,3-trifluoropropylsulfanyl)butanamide
PubChem CID164674803
Molecular FormulaC21H24F3NOS
Molecular Weight395.49 g/mol
Exact Mass395.15
IUPAC Name(3S)-N,N-dibenzyl-3-(3,3,3-trifluoropropylsulfanyl)butanamide
SMILESC[C@@H](CC(=O)N(Cc1ccccc1)Cc1ccccc1)SCCC(F)(F)F
InChIInChI=1S/C21H24F3NOS/c1-17(27-13-12-21(22,23)24)14-20(26)25(15-18-8-4-2-5-9-18)16-19-10-6-3-7-11-19/h2-11,17H,12-16H2,1H3/t17-/m0/s1
InChIKeyBLDNJPQVJPRLEM-KRWDZBQOSA-N
XLogP5.68
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.49
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (3S)-N,N-dibenzyl-3-(3,3,3-trifluoropropylsulfanyl)butanamide?
The IUPAC name of (3S)-N,N-dibenzyl-3-(3,3,3-trifluoropropylsulfanyl)butanamide (CID 164674803) is (3S)-N,N-dibenzyl-3-(3,3,3-trifluoropropylsulfanyl)butanamide.
What is the SMILES notation for (3S)-N,N-dibenzyl-3-(3,3,3-trifluoropropylsulfanyl)butanamide?
The canonical SMILES for (3S)-N,N-dibenzyl-3-(3,3,3-trifluoropropylsulfanyl)butanamide is C[C@@H](CC(=O)N(Cc1ccccc1)Cc1ccccc1)SCCC(F)(F)F.
What is the InChIKey of (3S)-N,N-dibenzyl-3-(3,3,3-trifluoropropylsulfanyl)butanamide?
The InChIKey is BLDNJPQVJPRLEM-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H24F3NOS/c1-17(27-13-12-21(22,23)24)14-20(26)25(15-18-8-4-2-5-9-18)16-19-10-6-3-7-11-19/h2-11,17H,12-16H2,1H3/t17-/m0/s1.
What are the key properties of (3S)-N,N-dibenzyl-3-(3,3,3-trifluoropropylsulfanyl)butanamide?
(3S)-N,N-dibenzyl-3-(3,3,3-trifluoropropylsulfanyl)butanamide has a molecular weight of 395.49 g/mol, XLogP of 5.68, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N,N-dibenzyl-3-(3,3,3-trifluoropropylsulfanyl)butanamide is sourced from PubChem (CID 164674803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).