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

C22H19F3N2O3 — CID 162685601

IUPAC2-[[[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
SMILESC=C(CNc1cc(-c2ccc([C@@H](C)C(F)(F)F)cc2)c2c(c1C#N)CCO2)C(=O)O
InChIInChI=1S/C22H19F3N2O3/c1-12(21(28)29)11-27-19-9-17(20-16(7-8-30-20)18(19)10-26)15-5-3-14(4-6-15)13(2)22(23,24)25/h3-6,9,13,27H,1,7-8,11H2,2H3,(H,28,29)/t13-/m1/s1
InChIKeyNINKQCPOUHDTDN-CYBMUJFWSA-N
MW416.40 g/mol
LogP4.88
Rot. Bonds6

About 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

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 (PubChem CID 162685601) has the molecular formula C22H19F3N2O3 and a molecular weight of 416.40 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[[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
PubChem CID162685601
Molecular FormulaC22H19F3N2O3
Molecular Weight416.40 g/mol
Exact Mass416.13
IUPAC Name2-[[[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
SMILESC=C(CNc1cc(-c2ccc([C@@H](C)C(F)(F)F)cc2)c2c(c1C#N)CCO2)C(=O)O
InChIInChI=1S/C22H19F3N2O3/c1-12(21(28)29)11-27-19-9-17(20-16(7-8-30-20)18(19)10-26)15-5-3-14(4-6-15)13(2)22(23,24)25/h3-6,9,13,27H,1,7-8,11H2,2H3,(H,28,29)/t13-/m1/s1
InChIKeyNINKQCPOUHDTDN-CYBMUJFWSA-N
XLogP4.88
TPSA82.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.40
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[(2R)-1,1,1-trifluoropropan-2-yl]phenyl]-2,3-dihydro-1-benzofuran-5-yl]amino]methyl]prop-2-enoic acid with MolForge

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Related Compounds

2-[[[4-Fluoro-7-(4-isopropylphenyl)-2,3-dihydrobenzofuran-5-yl]amino]methyl]prop-2-enoic acid
CID 162685494
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-(trifluoromethoxy)phenyl]-2,3-dihydrobenzofuran-5-yl]amino]methyl]prop-2-enamide
CID 162685587
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C(CNc1cc(-c2ccc([C@@H](C)C(F)(F)F)cc2)c2c(c1C#N)CCO2)C(=O)O.
What is the InChIKey of 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?
The InChIKey is NINKQCPOUHDTDN-CYBMUJFWSA-N. The full InChI is InChI=1S/C22H19F3N2O3/c1-12(21(28)29)11-27-19-9-17(20-16(7-8-30-20)18(19)10-26)15-5-3-14(4-6-15)13(2)22(23,24)25/h3-6,9,13,27H,1,7-8,11H2,2H3,(H,28,29)/t13-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 416.40 g/mol, XLogP of 4.88, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 162685601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).