methyl 2-[(2R,3S,6R)-2-(hydroxymethyl)-3-[[4-(trifluoromethyl)phenyl]carbamoylamino]-3,6-dihydro-2H-pyran-6-yl]acetate

C17H19F3N2O5 — CID 54638773

IUPACmethyl 2-[(2R,3S,6R)-2-(hydroxymethyl)-3-[[4-(trifluoromethyl)phenyl]carbamoylamino]-3,6-dihydro-2H-pyran-6-yl]acetate
SMILESCOC(=O)C[C@@H]1C=C[C@H](NC(=O)Nc2ccc(C(F)(F)F)cc2)[C@H](CO)O1
InChIInChI=1S/C17H19F3N2O5/c1-26-15(24)8-12-6-7-13(14(9-23)27-12)22-16(25)21-11-4-2-10(3-5-11)17(18,19)20/h2-7,12-14,23H,8-9H2,1H3,(H2,21,22,25)/t12-,13-,14-/m0/s1
InChIKeyPYGNPVIZRZQEAZ-IHRRRGAJSA-N
MW388.34 g/mol
LogP2.07
Rot. Bonds5

About methyl 2-[(2R,3S,6R)-2-(hydroxymethyl)-3-[[4-(trifluoromethyl)phenyl]carbamoylamino]-3,6-dihydro-2H-pyran-6-yl]acetate

methyl 2-[(2R,3S,6R)-2-(hydroxymethyl)-3-[[4-(trifluoromethyl)phenyl]carbamoylamino]-3,6-dihydro-2H-pyran-6-yl]acetate (PubChem CID 54638773) has the molecular formula C17H19F3N2O5 and a molecular weight of 388.34 g/mol. Its IUPAC name is methyl 2-[(2R,3S,6R)-2-(hydroxymethyl)-3-[[4-(trifluoromethyl)phenyl]carbamoylamino]-3,6-dihydro-2H-pyran-6-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(2R,3S,6R)-2-(hydroxymethyl)-3-[[4-(trifluoromethyl)phenyl]carbamoylamino]-3,6-dihydro-2H-pyran-6-yl]acetate
PubChem CID54638773
Molecular FormulaC17H19F3N2O5
Molecular Weight388.34 g/mol
Exact Mass388.12
IUPAC Namemethyl 2-[(2R,3S,6R)-2-(hydroxymethyl)-3-[[4-(trifluoromethyl)phenyl]carbamoylamino]-3,6-dihydro-2H-pyran-6-yl]acetate
SMILESCOC(=O)C[C@@H]1C=C[C@H](NC(=O)Nc2ccc(C(F)(F)F)cc2)[C@H](CO)O1
InChIInChI=1S/C17H19F3N2O5/c1-26-15(24)8-12-6-7-13(14(9-23)27-12)22-16(25)21-11-4-2-10(3-5-11)17(18,19)20/h2-7,12-14,23H,8-9H2,1H3,(H2,21,22,25)/t12-,13-,14-/m0/s1
InChIKeyPYGNPVIZRZQEAZ-IHRRRGAJSA-N
XLogP2.07
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.34
LogP ≤ 52.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2R,3S,6R)-2-(hydroxymethyl)-3-[[4-(trifluoromethyl)phenyl]carbamoylamino]-3,6-dihydro-2H-pyran-6-yl]acetate?
The IUPAC name of methyl 2-[(2R,3S,6R)-2-(hydroxymethyl)-3-[[4-(trifluoromethyl)phenyl]carbamoylamino]-3,6-dihydro-2H-pyran-6-yl]acetate (CID 54638773) is methyl 2-[(2R,3S,6R)-2-(hydroxymethyl)-3-[[4-(trifluoromethyl)phenyl]carbamoylamino]-3,6-dihydro-2H-pyran-6-yl]acetate.
What is the SMILES notation for methyl 2-[(2R,3S,6R)-2-(hydroxymethyl)-3-[[4-(trifluoromethyl)phenyl]carbamoylamino]-3,6-dihydro-2H-pyran-6-yl]acetate?
The canonical SMILES for methyl 2-[(2R,3S,6R)-2-(hydroxymethyl)-3-[[4-(trifluoromethyl)phenyl]carbamoylamino]-3,6-dihydro-2H-pyran-6-yl]acetate is COC(=O)C[C@@H]1C=C[C@H](NC(=O)Nc2ccc(C(F)(F)F)cc2)[C@H](CO)O1.
What is the InChIKey of methyl 2-[(2R,3S,6R)-2-(hydroxymethyl)-3-[[4-(trifluoromethyl)phenyl]carbamoylamino]-3,6-dihydro-2H-pyran-6-yl]acetate?
The InChIKey is PYGNPVIZRZQEAZ-IHRRRGAJSA-N. The full InChI is InChI=1S/C17H19F3N2O5/c1-26-15(24)8-12-6-7-13(14(9-23)27-12)22-16(25)21-11-4-2-10(3-5-11)17(18,19)20/h2-7,12-14,23H,8-9H2,1H3,(H2,21,22,25)/t12-,13-,14-/m0/s1.
What are the key properties of methyl 2-[(2R,3S,6R)-2-(hydroxymethyl)-3-[[4-(trifluoromethyl)phenyl]carbamoylamino]-3,6-dihydro-2H-pyran-6-yl]acetate?
methyl 2-[(2R,3S,6R)-2-(hydroxymethyl)-3-[[4-(trifluoromethyl)phenyl]carbamoylamino]-3,6-dihydro-2H-pyran-6-yl]acetate has a molecular weight of 388.34 g/mol, XLogP of 2.07, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2R,3S,6R)-2-(hydroxymethyl)-3-[[4-(trifluoromethyl)phenyl]carbamoylamino]-3,6-dihydro-2H-pyran-6-yl]acetate is sourced from PubChem (CID 54638773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).