N-[1-[5-(hydroxymethyl)-8-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-chromen-6-yl]ethyl]formamide

C20H20F3NO4 — CID 168905582

IUPACN-[1-[5-(hydroxymethyl)-8-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-chromen-6-yl]ethyl]formamide
SMILESCC(NC=O)c1cc(-c2ccc(OC(F)(F)F)cc2)c2c(c1CO)CCCO2
InChIInChI=1S/C20H20F3NO4/c1-12(24-11-26)16-9-17(19-15(18(16)10-25)3-2-8-27-19)13-4-6-14(7-5-13)28-20(21,22)23/h4-7,9,11-12,25H,2-3,8,10H2,1H3,(H,24,26)
InChIKeyODZYDROFAHJRRH-UHFFFAOYSA-N
MW395.38 g/mol
LogP3.88
Rot. Bonds6

About N-[1-[5-(hydroxymethyl)-8-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-chromen-6-yl]ethyl]formamide

N-[1-[5-(hydroxymethyl)-8-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-chromen-6-yl]ethyl]formamide (PubChem CID 168905582) has the molecular formula C20H20F3NO4 and a molecular weight of 395.38 g/mol. Its IUPAC name is N-[1-[5-(hydroxymethyl)-8-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-chromen-6-yl]ethyl]formamide.

Molecular Properties

Compound NameN-[1-[5-(hydroxymethyl)-8-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-chromen-6-yl]ethyl]formamide
PubChem CID168905582
Molecular FormulaC20H20F3NO4
Molecular Weight395.38 g/mol
Exact Mass395.13
IUPAC NameN-[1-[5-(hydroxymethyl)-8-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-chromen-6-yl]ethyl]formamide
SMILESCC(NC=O)c1cc(-c2ccc(OC(F)(F)F)cc2)c2c(c1CO)CCCO2
InChIInChI=1S/C20H20F3NO4/c1-12(24-11-26)16-9-17(19-15(18(16)10-25)3-2-8-27-19)13-4-6-14(7-5-13)28-20(21,22)23/h4-7,9,11-12,25H,2-3,8,10H2,1H3,(H,24,26)
InChIKeyODZYDROFAHJRRH-UHFFFAOYSA-N
XLogP3.88
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.38
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[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-hydroxy-3-[[[4-(hydroxymethyl)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-5-yl]amino]methyl]but-3-enamide
CID 175541404
2-[5-[(dimethylamino)methyl]-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-4-yl]ethanol
CID 168904550
[3-methyl-1-[4-(trifluoromethoxy)phenyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-4-yl]methanol
CID 168904719
N-[[4-[(1S,2S)-1,2-dihydroxypropyl]-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-5-yl]methyl]prop-2-enamide
CID 168825334
tert-butyl N-[[4-(1,2-dihydroxyethyl)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-5-yl]methyl]carbamate
CID 168825647
[5-(aminomethyl)-7-[2-fluoro-4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-4-yl]methanol
CID 168825578
[5-amino-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-4-yl]methanol;N-[4-(hydroxymethyl)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-5-yl]prop-2-enamide;methyl 5-amino-7-chloro-2,3-dihydro-1-benzofuran-4-carboxylate;methyl 5-amino-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-4-carboxylate;[5-(prop-2-enoylamino)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-4-yl]methyl acetate
CID 167577247
N-[1-[3-ethyl-2-(hydroxymethyl)-5-[4-(trifluoromethoxy)phenyl]benzene-4-id-1-yl]ethyl]prop-2-enamide;uranium(2+)
CID 168905470
tert-butyl N-[[4-(2-cyano-1-hydroxyethyl)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-5-yl]methyl]carbamate
CID 168825576
2-[[[4-cyano-7-[4-(1,1-difluoroethoxy)phenyl]-2,3-dihydro-1-benzofuran-5-yl]amino]methyl]-N-hydroxy-N-methylprop-2-enamide
CID 170281090

Frequently Asked Questions

What is the IUPAC name of N-[1-[5-(hydroxymethyl)-8-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-chromen-6-yl]ethyl]formamide?
The IUPAC name of N-[1-[5-(hydroxymethyl)-8-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-chromen-6-yl]ethyl]formamide (CID 168905582) is N-[1-[5-(hydroxymethyl)-8-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-chromen-6-yl]ethyl]formamide.
What is the SMILES notation for N-[1-[5-(hydroxymethyl)-8-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-chromen-6-yl]ethyl]formamide?
The canonical SMILES for N-[1-[5-(hydroxymethyl)-8-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-chromen-6-yl]ethyl]formamide is CC(NC=O)c1cc(-c2ccc(OC(F)(F)F)cc2)c2c(c1CO)CCCO2.
What is the InChIKey of N-[1-[5-(hydroxymethyl)-8-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-chromen-6-yl]ethyl]formamide?
The InChIKey is ODZYDROFAHJRRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3NO4/c1-12(24-11-26)16-9-17(19-15(18(16)10-25)3-2-8-27-19)13-4-6-14(7-5-13)28-20(21,22)23/h4-7,9,11-12,25H,2-3,8,10H2,1H3,(H,24,26).
What are the key properties of N-[1-[5-(hydroxymethyl)-8-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-chromen-6-yl]ethyl]formamide?
N-[1-[5-(hydroxymethyl)-8-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-chromen-6-yl]ethyl]formamide has a molecular weight of 395.38 g/mol, XLogP of 3.88, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[5-(hydroxymethyl)-8-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-chromen-6-yl]ethyl]formamide is sourced from PubChem (CID 168905582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).