N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]-4-prop-2-enoxy-3-(trifluoromethyl)benzamide

C16H18F3NO5 — CID 58342683

IUPACN-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]-4-prop-2-enoxy-3-(trifluoromethyl)benzamide
SMILESC=CCOc1ccc(C(=O)N[C@H](C(=O)CO)[C@@H](C)O)cc1C(F)(F)F
InChIInChI=1S/C16H18F3NO5/c1-3-6-25-13-5-4-10(7-11(13)16(17,18)19)15(24)20-14(9(2)22)12(23)8-21/h3-5,7,9,14,21-22H,1,6,8H2,2H3,(H,20,24)/t9-,14+/m1/s1
InChIKeyWBQLJAZLHMOWHS-OTYXRUKQSA-N
MW361.32 g/mol
LogP1.31
Rot. Bonds8

About N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]-4-prop-2-enoxy-3-(trifluoromethyl)benzamide

N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]-4-prop-2-enoxy-3-(trifluoromethyl)benzamide (PubChem CID 58342683) has the molecular formula C16H18F3NO5 and a molecular weight of 361.32 g/mol. Its IUPAC name is N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]-4-prop-2-enoxy-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]-4-prop-2-enoxy-3-(trifluoromethyl)benzamide
PubChem CID58342683
Molecular FormulaC16H18F3NO5
Molecular Weight361.32 g/mol
Exact Mass361.11
IUPAC NameN-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]-4-prop-2-enoxy-3-(trifluoromethyl)benzamide
SMILESC=CCOc1ccc(C(=O)N[C@H](C(=O)CO)[C@@H](C)O)cc1C(F)(F)F
InChIInChI=1S/C16H18F3NO5/c1-3-6-25-13-5-4-10(7-11(13)16(17,18)19)15(24)20-14(9(2)22)12(23)8-21/h3-5,7,9,14,21-22H,1,6,8H2,2H3,(H,20,24)/t9-,14+/m1/s1
InChIKeyWBQLJAZLHMOWHS-OTYXRUKQSA-N
XLogP1.31
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.32
LogP ≤ 51.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

methyl (2R)-3-hydroxy-2-[[4-prop-2-enoxy-3-(trifluoromethyl)benzoyl]amino]propanoate
CID 11013454
N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]-4-[4-(trifluoromethyl)phenyl]benzamide
CID 58342744
N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]-3-fluoro-4-methoxybenzamide
CID 58343292
3-methoxy-N-(1-methoxypropan-2-yl)-4-prop-2-enoxybenzamide
CID 18161158
N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]-4-(4-hydroxyphenyl)benzamide
CID 58343342
N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]-4-methoxybenzamide
CID 58343536
(2S)-2-[[2-prop-2-enoxy-5-(trifluoromethyl)benzoyl]amino]propanoic acid
CID 119237973
4-[4-(2-aminoethyl)phenyl]-N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]benzamide
CID 58342514
N-[3-hydroxy-1-(hydroxyamino)-1-oxopropan-2-yl]-3-propan-2-yl-4-prop-2-enoxybenzamide
CID 59698272
N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-3-methoxy-4-prop-2-enoxybenzamide
CID 24550128
4-[2-oxo-2-(propan-2-ylamino)ethoxy]-3-(trifluoromethyl)benzoic acid
CID 63320445
N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]-4-(propanoylamino)benzamide
CID 58342469

Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]-4-prop-2-enoxy-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]-4-prop-2-enoxy-3-(trifluoromethyl)benzamide (CID 58342683) is N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]-4-prop-2-enoxy-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]-4-prop-2-enoxy-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]-4-prop-2-enoxy-3-(trifluoromethyl)benzamide is C=CCOc1ccc(C(=O)N[C@H](C(=O)CO)[C@@H](C)O)cc1C(F)(F)F.
What is the InChIKey of N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]-4-prop-2-enoxy-3-(trifluoromethyl)benzamide?
The InChIKey is WBQLJAZLHMOWHS-OTYXRUKQSA-N. The full InChI is InChI=1S/C16H18F3NO5/c1-3-6-25-13-5-4-10(7-11(13)16(17,18)19)15(24)20-14(9(2)22)12(23)8-21/h3-5,7,9,14,21-22H,1,6,8H2,2H3,(H,20,24)/t9-,14+/m1/s1.
What are the key properties of N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]-4-prop-2-enoxy-3-(trifluoromethyl)benzamide?
N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]-4-prop-2-enoxy-3-(trifluoromethyl)benzamide has a molecular weight of 361.32 g/mol, XLogP of 1.31, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]-4-prop-2-enoxy-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 58342683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).