2-[[[4-(hydroxymethyl)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-5-yl]amino]methyl]prop-2-enamide

C20H19F3N2O4 — CID 162685564

IUPAC2-[[[4-(hydroxymethyl)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-5-yl]amino]methyl]prop-2-enamide
SMILESC=C(CNc1cc(-c2ccc(OC(F)(F)F)cc2)c2c(c1CO)CCO2)C(N)=O
InChIInChI=1S/C20H19F3N2O4/c1-11(19(24)27)9-25-17-8-15(18-14(6-7-28-18)16(17)10-26)12-2-4-13(5-3-12)29-20(21,22)23/h2-5,8,25-26H,1,6-7,9-10H2,(H2,24,27)
InChIKeyIWIKYJBGAPPILP-UHFFFAOYSA-N
MW408.38 g/mol
LogP3.13
Rot. Bonds7

About 2-[[[4-(hydroxymethyl)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-5-yl]amino]methyl]prop-2-enamide

2-[[[4-(hydroxymethyl)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-5-yl]amino]methyl]prop-2-enamide (PubChem CID 162685564) has the molecular formula C20H19F3N2O4 and a molecular weight of 408.38 g/mol. Its IUPAC name is 2-[[[4-(hydroxymethyl)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-5-yl]amino]methyl]prop-2-enamide.

Molecular Properties

Compound Name2-[[[4-(hydroxymethyl)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-5-yl]amino]methyl]prop-2-enamide
PubChem CID162685564
Molecular FormulaC20H19F3N2O4
Molecular Weight408.38 g/mol
Exact Mass408.13
IUPAC Name2-[[[4-(hydroxymethyl)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-5-yl]amino]methyl]prop-2-enamide
SMILESC=C(CNc1cc(-c2ccc(OC(F)(F)F)cc2)c2c(c1CO)CCO2)C(N)=O
InChIInChI=1S/C20H19F3N2O4/c1-11(19(24)27)9-25-17-8-15(18-14(6-7-28-18)16(17)10-26)12-2-4-13(5-3-12)29-20(21,22)23/h2-5,8,25-26H,1,6-7,9-10H2,(H2,24,27)
InChIKeyIWIKYJBGAPPILP-UHFFFAOYSA-N
XLogP3.13
TPSA93.81 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.38
LogP ≤ 53.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[[4-(hydroxymethyl)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-5-yl]amino]methyl]prop-2-enamide?
The IUPAC name of 2-[[[4-(hydroxymethyl)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-5-yl]amino]methyl]prop-2-enamide (CID 162685564) is 2-[[[4-(hydroxymethyl)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-5-yl]amino]methyl]prop-2-enamide.
What is the SMILES notation for 2-[[[4-(hydroxymethyl)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-5-yl]amino]methyl]prop-2-enamide?
The canonical SMILES for 2-[[[4-(hydroxymethyl)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-5-yl]amino]methyl]prop-2-enamide is C=C(CNc1cc(-c2ccc(OC(F)(F)F)cc2)c2c(c1CO)CCO2)C(N)=O.
What is the InChIKey of 2-[[[4-(hydroxymethyl)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-5-yl]amino]methyl]prop-2-enamide?
The InChIKey is IWIKYJBGAPPILP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N2O4/c1-11(19(24)27)9-25-17-8-15(18-14(6-7-28-18)16(17)10-26)12-2-4-13(5-3-12)29-20(21,22)23/h2-5,8,25-26H,1,6-7,9-10H2,(H2,24,27).
What are the key properties of 2-[[[4-(hydroxymethyl)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-5-yl]amino]methyl]prop-2-enamide?
2-[[[4-(hydroxymethyl)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-5-yl]amino]methyl]prop-2-enamide has a molecular weight of 408.38 g/mol, XLogP of 3.13, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[4-(hydroxymethyl)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-5-yl]amino]methyl]prop-2-enamide is sourced from PubChem (CID 162685564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).