N-(2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-5-ylmethyl)-N-[(3,4,5-trifluorophenyl)methyl]prop-2-enamide

C17H18F3NO3 — CID 166419942

IUPACN-(2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-5-ylmethyl)-N-[(3,4,5-trifluorophenyl)methyl]prop-2-enamide
SMILESC=CC(=O)N(Cc1cc(F)c(F)c(F)c1)CC1CC2OCCC2O1
InChIInChI=1S/C17H18F3NO3/c1-2-16(22)21(8-10-5-12(18)17(20)13(19)6-10)9-11-7-15-14(24-11)3-4-23-15/h2,5-6,11,14-15H,1,3-4,7-9H2
InChIKeyIDEQJDFZNGWNNX-UHFFFAOYSA-N
MW341.33 g/mol
LogP2.56
Rot. Bonds5

About N-(2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-5-ylmethyl)-N-[(3,4,5-trifluorophenyl)methyl]prop-2-enamide

N-(2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-5-ylmethyl)-N-[(3,4,5-trifluorophenyl)methyl]prop-2-enamide (PubChem CID 166419942) has the molecular formula C17H18F3NO3 and a molecular weight of 341.33 g/mol. Its IUPAC name is N-(2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-5-ylmethyl)-N-[(3,4,5-trifluorophenyl)methyl]prop-2-enamide.

Molecular Properties

Compound NameN-(2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-5-ylmethyl)-N-[(3,4,5-trifluorophenyl)methyl]prop-2-enamide
PubChem CID166419942
Molecular FormulaC17H18F3NO3
Molecular Weight341.33 g/mol
Exact Mass341.12
IUPAC NameN-(2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-5-ylmethyl)-N-[(3,4,5-trifluorophenyl)methyl]prop-2-enamide
SMILESC=CC(=O)N(Cc1cc(F)c(F)c(F)c1)CC1CC2OCCC2O1
InChIInChI=1S/C17H18F3NO3/c1-2-16(22)21(8-10-5-12(18)17(20)13(19)6-10)9-11-7-15-14(24-11)3-4-23-15/h2,5-6,11,14-15H,1,3-4,7-9H2
InChIKeyIDEQJDFZNGWNNX-UHFFFAOYSA-N
XLogP2.56
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.33
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-5-ylmethyl)-N-[(3,4,5-trifluorophenyl)methyl]prop-2-enamide?
The IUPAC name of N-(2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-5-ylmethyl)-N-[(3,4,5-trifluorophenyl)methyl]prop-2-enamide (CID 166419942) is N-(2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-5-ylmethyl)-N-[(3,4,5-trifluorophenyl)methyl]prop-2-enamide.
What is the SMILES notation for N-(2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-5-ylmethyl)-N-[(3,4,5-trifluorophenyl)methyl]prop-2-enamide?
The canonical SMILES for N-(2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-5-ylmethyl)-N-[(3,4,5-trifluorophenyl)methyl]prop-2-enamide is C=CC(=O)N(Cc1cc(F)c(F)c(F)c1)CC1CC2OCCC2O1.
What is the InChIKey of N-(2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-5-ylmethyl)-N-[(3,4,5-trifluorophenyl)methyl]prop-2-enamide?
The InChIKey is IDEQJDFZNGWNNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3NO3/c1-2-16(22)21(8-10-5-12(18)17(20)13(19)6-10)9-11-7-15-14(24-11)3-4-23-15/h2,5-6,11,14-15H,1,3-4,7-9H2.
What are the key properties of N-(2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-5-ylmethyl)-N-[(3,4,5-trifluorophenyl)methyl]prop-2-enamide?
N-(2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-5-ylmethyl)-N-[(3,4,5-trifluorophenyl)methyl]prop-2-enamide has a molecular weight of 341.33 g/mol, XLogP of 2.56, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-5-ylmethyl)-N-[(3,4,5-trifluorophenyl)methyl]prop-2-enamide is sourced from PubChem (CID 166419942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).