N-[(3R,4S,5R)-4,5-dihydroxyoxan-3-yl]-N-methyl-3-[3-(trifluoromethyl)phenyl]prop-2-enamide

C16H18F3NO4 — CID 171147048

IUPACN-[(3R,4S,5R)-4,5-dihydroxyoxan-3-yl]-N-methyl-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
SMILESCN(C(=O)C=Cc1cccc(C(F)(F)F)c1)[C@@H]1COC[C@@H](O)[C@H]1O
InChIInChI=1S/C16H18F3NO4/c1-20(12-8-24-9-13(21)15(12)23)14(22)6-5-10-3-2-4-11(7-10)16(17,18)19/h2-7,12-13,15,21,23H,8-9H2,1H3/t12-,13-,15+/m1/s1
InChIKeyUERHQJLCXFQJKE-NFAWXSAZSA-N
MW345.32 g/mol
LogP1.30
Rot. Bonds3

About N-[(3R,4S,5R)-4,5-dihydroxyoxan-3-yl]-N-methyl-3-[3-(trifluoromethyl)phenyl]prop-2-enamide

N-[(3R,4S,5R)-4,5-dihydroxyoxan-3-yl]-N-methyl-3-[3-(trifluoromethyl)phenyl]prop-2-enamide (PubChem CID 171147048) has the molecular formula C16H18F3NO4 and a molecular weight of 345.32 g/mol. Its IUPAC name is N-[(3R,4S,5R)-4,5-dihydroxyoxan-3-yl]-N-methyl-3-[3-(trifluoromethyl)phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[(3R,4S,5R)-4,5-dihydroxyoxan-3-yl]-N-methyl-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
PubChem CID171147048
Molecular FormulaC16H18F3NO4
Molecular Weight345.32 g/mol
Exact Mass345.12
IUPAC NameN-[(3R,4S,5R)-4,5-dihydroxyoxan-3-yl]-N-methyl-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
SMILESCN(C(=O)C=Cc1cccc(C(F)(F)F)c1)[C@@H]1COC[C@@H](O)[C@H]1O
InChIInChI=1S/C16H18F3NO4/c1-20(12-8-24-9-13(21)15(12)23)14(22)6-5-10-3-2-4-11(7-10)16(17,18)19/h2-7,12-13,15,21,23H,8-9H2,1H3/t12-,13-,15+/m1/s1
InChIKeyUERHQJLCXFQJKE-NFAWXSAZSA-N
XLogP1.30
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.32
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-4-[3-(trifluoromethyl)phenyl]but-3-en-2-one
CID 23274083
(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl chloride
CID 5375564
(1E,4E)-1-(dimethylamino)-5-[3-(trifluoromethyl)phenyl]penta-1,4-dien-3-one
CID 1479406
(E)-N-decyl-N-methyl-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 5353236
methyl (Z)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 5314584
3-[3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]oxolane-2,4-dione
CID 57161670
(E)-3-(3-aminophenyl)-N-methyl-N-(oxolan-3-yl)prop-2-enamide
CID 82738879
(E)-3-[3-(trifluoromethyl)phenyl]-N,N-di(undecyl)prop-2-enamide
CID 5353243
(E)-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 31843271
(E)-N-ethyl-N-(3-methylphenyl)-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 5353234
actinium;(E)-N-[(4S,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-methyl-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 59934098
N-[4-(aminomethyl)phenyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide;4-chloro-3,5-dimethyloxane
CID 171932298

Frequently Asked Questions

What is the IUPAC name of N-[(3R,4S,5R)-4,5-dihydroxyoxan-3-yl]-N-methyl-3-[3-(trifluoromethyl)phenyl]prop-2-enamide?
The IUPAC name of N-[(3R,4S,5R)-4,5-dihydroxyoxan-3-yl]-N-methyl-3-[3-(trifluoromethyl)phenyl]prop-2-enamide (CID 171147048) is N-[(3R,4S,5R)-4,5-dihydroxyoxan-3-yl]-N-methyl-3-[3-(trifluoromethyl)phenyl]prop-2-enamide.
What is the SMILES notation for N-[(3R,4S,5R)-4,5-dihydroxyoxan-3-yl]-N-methyl-3-[3-(trifluoromethyl)phenyl]prop-2-enamide?
The canonical SMILES for N-[(3R,4S,5R)-4,5-dihydroxyoxan-3-yl]-N-methyl-3-[3-(trifluoromethyl)phenyl]prop-2-enamide is CN(C(=O)C=Cc1cccc(C(F)(F)F)c1)[C@@H]1COC[C@@H](O)[C@H]1O.
What is the InChIKey of N-[(3R,4S,5R)-4,5-dihydroxyoxan-3-yl]-N-methyl-3-[3-(trifluoromethyl)phenyl]prop-2-enamide?
The InChIKey is UERHQJLCXFQJKE-NFAWXSAZSA-N. The full InChI is InChI=1S/C16H18F3NO4/c1-20(12-8-24-9-13(21)15(12)23)14(22)6-5-10-3-2-4-11(7-10)16(17,18)19/h2-7,12-13,15,21,23H,8-9H2,1H3/t12-,13-,15+/m1/s1.
What are the key properties of N-[(3R,4S,5R)-4,5-dihydroxyoxan-3-yl]-N-methyl-3-[3-(trifluoromethyl)phenyl]prop-2-enamide?
N-[(3R,4S,5R)-4,5-dihydroxyoxan-3-yl]-N-methyl-3-[3-(trifluoromethyl)phenyl]prop-2-enamide has a molecular weight of 345.32 g/mol, XLogP of 1.30, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4S,5R)-4,5-dihydroxyoxan-3-yl]-N-methyl-3-[3-(trifluoromethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 171147048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).