2,2-dimethyl-N-[[7-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]oxane-4-carboxamide

C24H26F3NO3 — CID 45192660

IUPAC2,2-dimethyl-N-[[7-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]oxane-4-carboxamide
SMILESCC1(C)CC(C(=O)NCC2Cc3cccc(-c4ccccc4C(F)(F)F)c3O2)CCO1
InChIInChI=1S/C24H26F3NO3/c1-23(2)13-16(10-11-30-23)22(29)28-14-17-12-15-6-5-8-19(21(15)31-17)18-7-3-4-9-20(18)24(25,26)27/h3-9,16-17H,10-14H2,1-2H3,(H,28,29)
InChIKeySCFCFCACASFSRQ-UHFFFAOYSA-N
MW433.47 g/mol
LogP5.00
Rot. Bonds4

About 2,2-dimethyl-N-[[7-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]oxane-4-carboxamide

2,2-dimethyl-N-[[7-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]oxane-4-carboxamide (PubChem CID 45192660) has the molecular formula C24H26F3NO3 and a molecular weight of 433.47 g/mol. Its IUPAC name is 2,2-dimethyl-N-[[7-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]oxane-4-carboxamide.

Molecular Properties

Compound Name2,2-dimethyl-N-[[7-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]oxane-4-carboxamide
PubChem CID45192660
Molecular FormulaC24H26F3NO3
Molecular Weight433.47 g/mol
Exact Mass433.19
IUPAC Name2,2-dimethyl-N-[[7-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]oxane-4-carboxamide
SMILESCC1(C)CC(C(=O)NCC2Cc3cccc(-c4ccccc4C(F)(F)F)c3O2)CCO1
InChIInChI=1S/C24H26F3NO3/c1-23(2)13-16(10-11-30-23)22(29)28-14-17-12-15-6-5-8-19(21(15)31-17)18-7-3-4-9-20(18)24(25,26)27/h3-9,16-17H,10-14H2,1-2H3,(H,28,29)
InChIKeySCFCFCACASFSRQ-UHFFFAOYSA-N
XLogP5.00
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.47
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2,2-dimethyl-N-[[7-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]oxane-4-carboxamide with MolForge

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Related Compounds

(3R)-N-[[(2S)-7-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]oxolane-3-carboxamide
CID 26332714
(4S,6R)-6-methyl-2-sulfanylidene-N-[[7-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]-1,3-diazinane-4-carboxamide
CID 45247446
3-methoxy-N-[[(2S)-7-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]propanamide
CID 26399670
(2R)-2-morpholin-4-yl-N-[[(2R)-7-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]propanamide
CID 29256735
(4S)-N-[[(2R)-7-(1,3-benzothiazol-2-yl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl]-2,2-dimethyloxane-4-carboxamide
CID 26348440
(4S)-2,2-dimethyl-N-[[(2R)-5-(4-methylsulfanylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]oxane-4-carboxamide
CID 26274792
[7-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methanamine;hydrochloride
CID 141132370
N-[(7-pyrimidin-2-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]cyclopropanecarboxamide
CID 45207708
N-[(7-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-(trifluoromethyl)benzamide
CID 46090263
(3S)-N-[[(2R)-7-(3-methyl-2-pyridinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]oxolane-3-carboxamide
CID 42360420
2-methyl-7-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran
CID 174539381
N-[[(2R)-7-(3-methyl-2-pyridinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]cyclobutanecarboxamide
CID 42484271

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-N-[[7-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]oxane-4-carboxamide?
The IUPAC name of 2,2-dimethyl-N-[[7-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]oxane-4-carboxamide (CID 45192660) is 2,2-dimethyl-N-[[7-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]oxane-4-carboxamide.
What is the SMILES notation for 2,2-dimethyl-N-[[7-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]oxane-4-carboxamide?
The canonical SMILES for 2,2-dimethyl-N-[[7-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]oxane-4-carboxamide is CC1(C)CC(C(=O)NCC2Cc3cccc(-c4ccccc4C(F)(F)F)c3O2)CCO1.
What is the InChIKey of 2,2-dimethyl-N-[[7-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]oxane-4-carboxamide?
The InChIKey is SCFCFCACASFSRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F3NO3/c1-23(2)13-16(10-11-30-23)22(29)28-14-17-12-15-6-5-8-19(21(15)31-17)18-7-3-4-9-20(18)24(25,26)27/h3-9,16-17H,10-14H2,1-2H3,(H,28,29).
What are the key properties of 2,2-dimethyl-N-[[7-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]oxane-4-carboxamide?
2,2-dimethyl-N-[[7-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]oxane-4-carboxamide has a molecular weight of 433.47 g/mol, XLogP of 5.00, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-N-[[7-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]oxane-4-carboxamide is sourced from PubChem (CID 45192660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).