(3R)-4,4,4-trifluoro-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]-3-phenylbutanamide

C15H18F3NO3S — CID 95280249

IUPAC(3R)-4,4,4-trifluoro-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]-3-phenylbutanamide
SMILESC[C@@]1(NC(=O)C[C@H](c2ccccc2)C(F)(F)F)CCS(=O)(=O)C1
InChIInChI=1S/C15H18F3NO3S/c1-14(7-8-23(21,22)10-14)19-13(20)9-12(15(16,17)18)11-5-3-2-4-6-11/h2-6,12H,7-10H2,1H3,(H,19,20)/t12-,14-/m1/s1
InChIKeyOVOBIWSDGFPINE-TZMCWYRMSA-N
MW349.37 g/mol
LogP2.42
Rot. Bonds4

About (3R)-4,4,4-trifluoro-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]-3-phenylbutanamide

(3R)-4,4,4-trifluoro-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]-3-phenylbutanamide (PubChem CID 95280249) has the molecular formula C15H18F3NO3S and a molecular weight of 349.37 g/mol. Its IUPAC name is (3R)-4,4,4-trifluoro-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]-3-phenylbutanamide.

Molecular Properties

Compound Name(3R)-4,4,4-trifluoro-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]-3-phenylbutanamide
PubChem CID95280249
Molecular FormulaC15H18F3NO3S
Molecular Weight349.37 g/mol
Exact Mass349.10
IUPAC Name(3R)-4,4,4-trifluoro-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]-3-phenylbutanamide
SMILESC[C@@]1(NC(=O)C[C@H](c2ccccc2)C(F)(F)F)CCS(=O)(=O)C1
InChIInChI=1S/C15H18F3NO3S/c1-14(7-8-23(21,22)10-14)19-13(20)9-12(15(16,17)18)11-5-3-2-4-6-11/h2-6,12H,7-10H2,1H3,(H,19,20)/t12-,14-/m1/s1
InChIKeyOVOBIWSDGFPINE-TZMCWYRMSA-N
XLogP2.42
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.37
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3R)-4,4,4-trifluoro-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]-3-phenylbutanamide?
The IUPAC name of (3R)-4,4,4-trifluoro-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]-3-phenylbutanamide (CID 95280249) is (3R)-4,4,4-trifluoro-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]-3-phenylbutanamide.
What is the SMILES notation for (3R)-4,4,4-trifluoro-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]-3-phenylbutanamide?
The canonical SMILES for (3R)-4,4,4-trifluoro-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]-3-phenylbutanamide is C[C@@]1(NC(=O)C[C@H](c2ccccc2)C(F)(F)F)CCS(=O)(=O)C1.
What is the InChIKey of (3R)-4,4,4-trifluoro-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]-3-phenylbutanamide?
The InChIKey is OVOBIWSDGFPINE-TZMCWYRMSA-N. The full InChI is InChI=1S/C15H18F3NO3S/c1-14(7-8-23(21,22)10-14)19-13(20)9-12(15(16,17)18)11-5-3-2-4-6-11/h2-6,12H,7-10H2,1H3,(H,19,20)/t12-,14-/m1/s1.
What are the key properties of (3R)-4,4,4-trifluoro-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]-3-phenylbutanamide?
(3R)-4,4,4-trifluoro-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]-3-phenylbutanamide has a molecular weight of 349.37 g/mol, XLogP of 2.42, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4,4,4-trifluoro-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]-3-phenylbutanamide is sourced from PubChem (CID 95280249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).