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

C20H16F3N3O3 — CID 162685587

IUPAC2-[[[4-cyano-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(c1C#N)CCO2)C(N)=O
InChIInChI=1S/C20H16F3N3O3/c1-11(19(25)27)10-26-17-8-15(18-14(6-7-28-18)16(17)9-24)12-2-4-13(5-3-12)29-20(21,22)23/h2-5,8,26H,1,6-7,10H2,(H2,25,27)
InChIKeyNBEOCCGZJYARJJ-UHFFFAOYSA-N
MW403.36 g/mol
LogP3.51
Rot. Bonds6

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

2-[[[4-cyano-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-5-yl]amino]methyl]prop-2-enamide (PubChem CID 162685587) has the molecular formula C20H16F3N3O3 and a molecular weight of 403.36 g/mol. Its IUPAC name is 2-[[[4-cyano-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-5-yl]amino]methyl]prop-2-enamide.

Molecular Properties

Compound Name2-[[[4-cyano-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-5-yl]amino]methyl]prop-2-enamide
PubChem CID162685587
Molecular FormulaC20H16F3N3O3
Molecular Weight403.36 g/mol
Exact Mass403.11
IUPAC Name2-[[[4-cyano-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(c1C#N)CCO2)C(N)=O
InChIInChI=1S/C20H16F3N3O3/c1-11(19(25)27)10-26-17-8-15(18-14(6-7-28-18)16(17)9-24)12-2-4-13(5-3-12)29-20(21,22)23/h2-5,8,26H,1,6-7,10H2,(H2,25,27)
InChIKeyNBEOCCGZJYARJJ-UHFFFAOYSA-N
XLogP3.51
TPSA97.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.36
LogP ≤ 53.51
H-Bond Donors ≤ 52
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'}

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

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Related Compounds

2-[[[4-Cyano-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydrobenzofuran-5-yl]amino]methyl]prop-2-enoic acid
CID 162685509
2-[[[4-Cyano-7-(2,6-difluoro-4-isopropyl-phenyl)-2,3-dihydrobenzofuran-5-yl]amino]methyl]prop-2-enoic acid
CID 162685512
2-[[[4-Cyano-7-(2-fluoro-4-isopropyl-phenyl)-2,3-dihydrobenzofuran-5-yl]amino]methyl]prop-2-enoic acid
CID 162685528
2-[[[4-Cyano-7-[4-(pentafluoro-lambda6-sulfanyl)phenyl]-2,3-dihydrobenzofuran-5-yl]amino]methyl]prop-2-enamide
CID 162685530
2-[[[4-cyano-2,2-dideuterio-7-[4-(trifluoromethoxy)phenyl]-3H-benzofuran-5-yl]amino]methyl]prop-2-enehydroxamic acid
CID 162685533
2-[[[4-(Hydroxymethyl)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydrobenzofuran-5-yl]amino]methyl]prop-2-enamide
CID 162685564
2-[[[4-cyano-7-[4-[(2R)-1,1,1-trifluoropropan-2-yl]phenyl]-2,3-dihydro-1-benzofuran-5-yl]amino]methyl]prop-2-enoic acid
CID 162685601
2-[[[4-Cyano-7-[4-(trifluoromethyl)phenyl]-2,3-dihydrobenzofuran-5-yl]amino]methyl]prop-2-enoic acid
CID 162685609
2-[[[4-Cyano-7-[4-(pentafluoro-lambda6-sulfanyl)phenyl]-2,3-dihydrobenzofuran-5-yl]amino]methyl]prop-2-enoic acid
CID 162685671
2-[[[4-Cyano-7-[4-(1,1-difluoroethyl)phenyl]-2,3-dihydrobenzofuran-5-yl]amino]methyl]prop-2-enoic acid
CID 162685677
2-[[[4-(Hydroxymethyl)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydrobenzofuran-5-yl]amino]methyl]prop-2-enehydroxamic acid
CID 162685685
2-[[[4-cyano-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydrobenzofuran-5-yl]amino]methyl]-N-hydroxy-N-methyl-prop-2-enamide
CID 162685693

Frequently Asked Questions

What is the IUPAC name of 2-[[[4-cyano-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-5-yl]amino]methyl]prop-2-enamide?
The IUPAC name of 2-[[[4-cyano-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-5-yl]amino]methyl]prop-2-enamide (CID 162685587) is 2-[[[4-cyano-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-5-yl]amino]methyl]prop-2-enamide.
What is the SMILES notation for 2-[[[4-cyano-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-5-yl]amino]methyl]prop-2-enamide?
The canonical SMILES for 2-[[[4-cyano-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(c1C#N)CCO2)C(N)=O.
What is the InChIKey of 2-[[[4-cyano-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-5-yl]amino]methyl]prop-2-enamide?
The InChIKey is NBEOCCGZJYARJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3N3O3/c1-11(19(25)27)10-26-17-8-15(18-14(6-7-28-18)16(17)9-24)12-2-4-13(5-3-12)29-20(21,22)23/h2-5,8,26H,1,6-7,10H2,(H2,25,27).
What are the key properties of 2-[[[4-cyano-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-5-yl]amino]methyl]prop-2-enamide?
2-[[[4-cyano-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-5-yl]amino]methyl]prop-2-enamide has a molecular weight of 403.36 g/mol, XLogP of 3.51, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[4-cyano-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-5-yl]amino]methyl]prop-2-enamide is sourced from PubChem (CID 162685587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).