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

C22H22F3NO5 — CID 168825334

IUPACN-[[4-[(1S,2S)-1,2-dihydroxypropyl]-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-5-yl]methyl]prop-2-enamide
SMILESC=CC(=O)NCc1cc(-c2ccc(OC(F)(F)F)cc2)c2c(c1[C@H](O)[C@H](C)O)CCO2
InChIInChI=1S/C22H22F3NO5/c1-3-18(28)26-11-14-10-17(13-4-6-15(7-5-13)31-22(23,24)25)21-16(8-9-30-21)19(14)20(29)12(2)27/h3-7,10,12,20,27,29H,1,8-9,11H2,2H3,(H,26,28)/t12-,20+/m0/s1
InChIKeyWYWWWPIMIRWIJW-FKIZINRSSA-N
MW437.41 g/mol
LogP3.40
Rot. Bonds7

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

N-[[4-[(1S,2S)-1,2-dihydroxypropyl]-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-5-yl]methyl]prop-2-enamide (PubChem CID 168825334) has the molecular formula C22H22F3NO5 and a molecular weight of 437.41 g/mol. Its IUPAC name is N-[[4-[(1S,2S)-1,2-dihydroxypropyl]-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-5-yl]methyl]prop-2-enamide.

Molecular Properties

Compound NameN-[[4-[(1S,2S)-1,2-dihydroxypropyl]-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-5-yl]methyl]prop-2-enamide
PubChem CID168825334
Molecular FormulaC22H22F3NO5
Molecular Weight437.41 g/mol
Exact Mass437.15
IUPAC NameN-[[4-[(1S,2S)-1,2-dihydroxypropyl]-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-5-yl]methyl]prop-2-enamide
SMILESC=CC(=O)NCc1cc(-c2ccc(OC(F)(F)F)cc2)c2c(c1[C@H](O)[C@H](C)O)CCO2
InChIInChI=1S/C22H22F3NO5/c1-3-18(28)26-11-14-10-17(13-4-6-15(7-5-13)31-22(23,24)25)21-16(8-9-30-21)19(14)20(29)12(2)27/h3-7,10,12,20,27,29H,1,8-9,11H2,2H3,(H,26,28)/t12-,20+/m0/s1
InChIKeyWYWWWPIMIRWIJW-FKIZINRSSA-N
XLogP3.40
TPSA88.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.41
LogP ≤ 53.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[[4-(1,2-dihydroxyethyl)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-5-yl]methyl]carbamate
CID 168825647
N-[[4-(1,2-dihydroxyethyl)-7-[4-(trifluoro-λ4-sulfanyl)phenyl]-2,3-dihydro-1-benzofuran-5-yl]methyl]prop-2-enamide
CID 168905353
N-[[5-(1-hydroxyethyl)-8-[4-(trifluoromethoxy)phenyl]quinoxalin-6-yl]methyl]prop-2-enamide
CID 168825296
tert-butyl N-[[4-(2-cyano-1-hydroxyethyl)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-5-yl]methyl]carbamate
CID 168825576
[5-(methylaminomethyl)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-4-yl]methanol
CID 168825747
1-[5-methyl-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-4-yl]propan-1-ol
CID 168905610
N-[[4-(hydroxymethyl)-7-[4-(trifluoro-λ4-sulfanyl)phenyl]-2,3-dihydro-1-benzofuran-5-yl]methyl]prop-2-enamide
CID 168904940
N-[[3-[1-fluoroethyl(methyl)amino]-2-(hydroxymethyl)-4-methyl-5-[4-(trifluoromethoxy)phenyl]phenyl]methyl]prop-2-enamide;propane
CID 168904692
2-[5-[(dimethylamino)methyl]-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-4-yl]ethanol
CID 168904550
3-methyl-5-[(prop-2-enoylamino)methyl]-7-[4-(trifluoromethoxy)phenyl]benzimidazole-4-carboxamide
CID 168825222
N-[[2-cyano-3-ethyl-5-[4-(trifluoromethoxy)phenyl]phenyl]methyl]prop-2-enamide
CID 168905481
N-[[3-[but-2-ynyl(difluoromethyl)amino]-2-(2-hydroxyethyl)-4-methyl-5-[4-(trifluoromethoxy)phenyl]phenyl]methyl]prop-2-enamide
CID 168905187

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(1S,2S)-1,2-dihydroxypropyl]-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-5-yl]methyl]prop-2-enamide?
The IUPAC name of N-[[4-[(1S,2S)-1,2-dihydroxypropyl]-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-5-yl]methyl]prop-2-enamide (CID 168825334) is N-[[4-[(1S,2S)-1,2-dihydroxypropyl]-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-5-yl]methyl]prop-2-enamide.
What is the SMILES notation for N-[[4-[(1S,2S)-1,2-dihydroxypropyl]-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-5-yl]methyl]prop-2-enamide?
The canonical SMILES for N-[[4-[(1S,2S)-1,2-dihydroxypropyl]-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-5-yl]methyl]prop-2-enamide is C=CC(=O)NCc1cc(-c2ccc(OC(F)(F)F)cc2)c2c(c1[C@H](O)[C@H](C)O)CCO2.
What is the InChIKey of N-[[4-[(1S,2S)-1,2-dihydroxypropyl]-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-5-yl]methyl]prop-2-enamide?
The InChIKey is WYWWWPIMIRWIJW-FKIZINRSSA-N. The full InChI is InChI=1S/C22H22F3NO5/c1-3-18(28)26-11-14-10-17(13-4-6-15(7-5-13)31-22(23,24)25)21-16(8-9-30-21)19(14)20(29)12(2)27/h3-7,10,12,20,27,29H,1,8-9,11H2,2H3,(H,26,28)/t12-,20+/m0/s1.
What are the key properties of N-[[4-[(1S,2S)-1,2-dihydroxypropyl]-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-5-yl]methyl]prop-2-enamide?
N-[[4-[(1S,2S)-1,2-dihydroxypropyl]-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-5-yl]methyl]prop-2-enamide has a molecular weight of 437.41 g/mol, XLogP of 3.40, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(1S,2S)-1,2-dihydroxypropyl]-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-5-yl]methyl]prop-2-enamide is sourced from PubChem (CID 168825334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).