N-[[7-[(1R)-1,2-dihydroxyethyl]-4-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazol-6-yl]methyl]-N-methylprop-2-enamide

C21H19F3N2O5 — CID 168825452

IUPACN-[[7-[(1R)-1,2-dihydroxyethyl]-4-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazol-6-yl]methyl]-N-methylprop-2-enamide
SMILESC=CC(=O)N(C)Cc1cc(-c2ccc(OC(F)(F)F)cc2)c2ncoc2c1[C@@H](O)CO
InChIInChI=1S/C21H19F3N2O5/c1-3-17(29)26(2)9-13-8-15(12-4-6-14(7-5-12)31-21(22,23)24)19-20(30-11-25-19)18(13)16(28)10-27/h3-8,11,16,27-28H,1,9-10H2,2H3/t16-/m0/s1
InChIKeyHTWAIHKIWMFSPV-INIZCTEOSA-N
MW436.39 g/mol
LogP3.56
Rot. Bonds7

About N-[[7-[(1R)-1,2-dihydroxyethyl]-4-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazol-6-yl]methyl]-N-methylprop-2-enamide

N-[[7-[(1R)-1,2-dihydroxyethyl]-4-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazol-6-yl]methyl]-N-methylprop-2-enamide (PubChem CID 168825452) has the molecular formula C21H19F3N2O5 and a molecular weight of 436.39 g/mol. Its IUPAC name is N-[[7-[(1R)-1,2-dihydroxyethyl]-4-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazol-6-yl]methyl]-N-methylprop-2-enamide.

Molecular Properties

Compound NameN-[[7-[(1R)-1,2-dihydroxyethyl]-4-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazol-6-yl]methyl]-N-methylprop-2-enamide
PubChem CID168825452
Molecular FormulaC21H19F3N2O5
Molecular Weight436.39 g/mol
Exact Mass436.12
IUPAC NameN-[[7-[(1R)-1,2-dihydroxyethyl]-4-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazol-6-yl]methyl]-N-methylprop-2-enamide
SMILESC=CC(=O)N(C)Cc1cc(-c2ccc(OC(F)(F)F)cc2)c2ncoc2c1[C@@H](O)CO
InChIInChI=1S/C21H19F3N2O5/c1-3-17(29)26(2)9-13-8-15(12-4-6-14(7-5-12)31-21(22,23)24)19-20(30-11-25-19)18(13)16(28)10-27/h3-8,11,16,27-28H,1,9-10H2,2H3/t16-/m0/s1
InChIKeyHTWAIHKIWMFSPV-INIZCTEOSA-N
XLogP3.56
TPSA96.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.39
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[6-iodo-4-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazol-7-yl]ethane-1,2-diol
CID 168825215
N-[[5-(1-hydroxyethyl)-8-[4-(trifluoromethoxy)phenyl]quinoxalin-6-yl]methyl]prop-2-enamide
CID 168825296
tert-butyl N-[[8-(1,2-dihydroxyethyl)-5-[4-(trifluoromethoxy)phenyl]quinolin-7-yl]methyl]carbamate
CID 168825312
tert-butyl N-[[5-ethenyl-8-[4-(trifluoromethoxy)phenyl]quinoxalin-6-yl]methyl]carbamate
CID 168825643
N-[[4-[(1S,2S)-1,2-dihydroxypropyl]-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-5-yl]methyl]prop-2-enamide
CID 168825334
N-[[5-(1,2-dihydroxyethyl)-8-[4-(trifluoromethoxy)phenyl]-1,2-dihydroquinolin-6-yl]methyl]formamide;prop-1-ene
CID 168905269
tert-butyl N-[[4-(1,2-dihydroxyethyl)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-5-yl]methyl]carbamate
CID 168825647
3-methyl-5-[(prop-2-enoylamino)methyl]-7-[4-(trifluoromethoxy)phenyl]benzimidazole-4-carboxamide
CID 168825222
tert-butyl N-[[5-ethenyl-8-[4-(trifluoromethoxy)phenyl]quinolin-6-yl]methyl]carbamate
CID 168825420
1-[6-iodo-8-[4-(trifluoromethoxy)phenyl]quinoxalin-5-yl]ethanol
CID 168825271
(E)-4-hydroxy-N-[[2-(hydroxymethyl)-4-methyl-3-[methyl-[(E)-2-methylbut-1-enyl]amino]-5-[4-(trifluoromethoxy)phenyl]phenyl]methyl]-N-methylbut-2-enamide
CID 168905465
6-ethyl-8-[4-(trifluoromethoxy)phenyl]-3,4-didehydroquinoline-5-carbonitrile
CID 168904725

Frequently Asked Questions

What is the IUPAC name of N-[[7-[(1R)-1,2-dihydroxyethyl]-4-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazol-6-yl]methyl]-N-methylprop-2-enamide?
The IUPAC name of N-[[7-[(1R)-1,2-dihydroxyethyl]-4-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazol-6-yl]methyl]-N-methylprop-2-enamide (CID 168825452) is N-[[7-[(1R)-1,2-dihydroxyethyl]-4-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazol-6-yl]methyl]-N-methylprop-2-enamide.
What is the SMILES notation for N-[[7-[(1R)-1,2-dihydroxyethyl]-4-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazol-6-yl]methyl]-N-methylprop-2-enamide?
The canonical SMILES for N-[[7-[(1R)-1,2-dihydroxyethyl]-4-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazol-6-yl]methyl]-N-methylprop-2-enamide is C=CC(=O)N(C)Cc1cc(-c2ccc(OC(F)(F)F)cc2)c2ncoc2c1[C@@H](O)CO.
What is the InChIKey of N-[[7-[(1R)-1,2-dihydroxyethyl]-4-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazol-6-yl]methyl]-N-methylprop-2-enamide?
The InChIKey is HTWAIHKIWMFSPV-INIZCTEOSA-N. The full InChI is InChI=1S/C21H19F3N2O5/c1-3-17(29)26(2)9-13-8-15(12-4-6-14(7-5-12)31-21(22,23)24)19-20(30-11-25-19)18(13)16(28)10-27/h3-8,11,16,27-28H,1,9-10H2,2H3/t16-/m0/s1.
What are the key properties of N-[[7-[(1R)-1,2-dihydroxyethyl]-4-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazol-6-yl]methyl]-N-methylprop-2-enamide?
N-[[7-[(1R)-1,2-dihydroxyethyl]-4-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazol-6-yl]methyl]-N-methylprop-2-enamide has a molecular weight of 436.39 g/mol, XLogP of 3.56, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[7-[(1R)-1,2-dihydroxyethyl]-4-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazol-6-yl]methyl]-N-methylprop-2-enamide is sourced from PubChem (CID 168825452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).