(2S)-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,2,2-trifluoroethyl]-2-phenylbutanamide

C20H20F3NO3 — CID 8891323

IUPAC(2S)-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,2,2-trifluoroethyl]-2-phenylbutanamide
SMILESCCC(C(=O)N[C@H](c1ccc2c(c1)OCCO2)C(F)(F)F)c1ccccc1
InChIInChI=1S/C20H20F3NO3/c1-2-15(13-6-4-3-5-7-13)19(25)24-18(20(21,22)23)14-8-9-16-17(12-14)27-11-10-26-16/h3-9,12,15,18H,2,10-11H2,1H3,(H,24,25)/t15?,18-/m1/s1
InChIKeyXSBXLHSRJARMQS-KPMSDPLLSA-N
MW379.38 g/mol
LogP4.37
Rot. Bonds5

About (2S)-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,2,2-trifluoroethyl]-2-phenylbutanamide

(2S)-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,2,2-trifluoroethyl]-2-phenylbutanamide (PubChem CID 8891323) has the molecular formula C20H20F3NO3 and a molecular weight of 379.38 g/mol. Its IUPAC name is (2S)-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,2,2-trifluoroethyl]-2-phenylbutanamide.

Molecular Properties

Compound Name(2S)-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,2,2-trifluoroethyl]-2-phenylbutanamide
PubChem CID8891323
Molecular FormulaC20H20F3NO3
Molecular Weight379.38 g/mol
Exact Mass379.14
IUPAC Name(2S)-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,2,2-trifluoroethyl]-2-phenylbutanamide
SMILESCCC(C(=O)N[C@H](c1ccc2c(c1)OCCO2)C(F)(F)F)c1ccccc1
InChIInChI=1S/C20H20F3NO3/c1-2-15(13-6-4-3-5-7-13)19(25)24-18(20(21,22)23)14-8-9-16-17(12-14)27-11-10-26-16/h3-9,12,15,18H,2,10-11H2,1H3,(H,24,25)/t15?,18-/m1/s1
InChIKeyXSBXLHSRJARMQS-KPMSDPLLSA-N
XLogP4.37
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.38
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-phenylbutanamide
CID 30476254
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]-2,2-diphenylacetamide
CID 60538414
2-chloro-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,2,2-trifluoroethyl]benzamide
CID 51925040
N-[(1S)-1-[25-[(1S)-1-acetamido-2,2,2-trichloroethyl]-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaen-11-yl]-2,2,2-trichloroethyl]acetamide
CID 99693766
N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-phenylpentanamide
CID 18133869
(2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-phenylpentanamide
CID 51866041
2-[[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]amino]-2-oxoacetic acid
CID 99784112
2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylamino)methyl]butanoic acid
CID 116959676
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-phenylpentanamide
CID 42905702
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,2-dimethyl-3-(methylamino)propanoic acid
CID 116953198
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]-4-oxo-4-phenylbutanamide
CID 55951268
(2S)-2-amino-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]butanamide;hydrochloride
CID 119270832

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,2,2-trifluoroethyl]-2-phenylbutanamide?
The IUPAC name of (2S)-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,2,2-trifluoroethyl]-2-phenylbutanamide (CID 8891323) is (2S)-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,2,2-trifluoroethyl]-2-phenylbutanamide.
What is the SMILES notation for (2S)-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,2,2-trifluoroethyl]-2-phenylbutanamide?
The canonical SMILES for (2S)-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,2,2-trifluoroethyl]-2-phenylbutanamide is CCC(C(=O)N[C@H](c1ccc2c(c1)OCCO2)C(F)(F)F)c1ccccc1.
What is the InChIKey of (2S)-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,2,2-trifluoroethyl]-2-phenylbutanamide?
The InChIKey is XSBXLHSRJARMQS-KPMSDPLLSA-N. The full InChI is InChI=1S/C20H20F3NO3/c1-2-15(13-6-4-3-5-7-13)19(25)24-18(20(21,22)23)14-8-9-16-17(12-14)27-11-10-26-16/h3-9,12,15,18H,2,10-11H2,1H3,(H,24,25)/t15?,18-/m1/s1.
What are the key properties of (2S)-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,2,2-trifluoroethyl]-2-phenylbutanamide?
(2S)-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,2,2-trifluoroethyl]-2-phenylbutanamide has a molecular weight of 379.38 g/mol, XLogP of 4.37, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,2,2-trifluoroethyl]-2-phenylbutanamide is sourced from PubChem (CID 8891323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).