N-[[3-[3,5-difluoro-4-(oxan-4-yl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide

C17H20F2N2O3 — CID 18698710

IUPACN-[[3-[3,5-difluoro-4-(oxan-4-yl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide
SMILESCC(=O)NCC1CC(c2cc(F)c(C3CCOCC3)c(F)c2)=NO1
InChIInChI=1S/C17H20F2N2O3/c1-10(22)20-9-13-8-16(21-24-13)12-6-14(18)17(15(19)7-12)11-2-4-23-5-3-11/h6-7,11,13H,2-5,8-9H2,1H3,(H,20,22)
InChIKeyCIDMLMSQKFERPR-UHFFFAOYSA-N
MW338.35 g/mol
LogP2.49
Rot. Bonds4

About N-[[3-[3,5-difluoro-4-(oxan-4-yl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide

N-[[3-[3,5-difluoro-4-(oxan-4-yl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide (PubChem CID 18698710) has the molecular formula C17H20F2N2O3 and a molecular weight of 338.35 g/mol. Its IUPAC name is N-[[3-[3,5-difluoro-4-(oxan-4-yl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide.

Molecular Properties

Compound NameN-[[3-[3,5-difluoro-4-(oxan-4-yl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide
PubChem CID18698710
Molecular FormulaC17H20F2N2O3
Molecular Weight338.35 g/mol
Exact Mass338.14
IUPAC NameN-[[3-[3,5-difluoro-4-(oxan-4-yl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide
SMILESCC(=O)NCC1CC(c2cc(F)c(C3CCOCC3)c(F)c2)=NO1
InChIInChI=1S/C17H20F2N2O3/c1-10(22)20-9-13-8-16(21-24-13)12-6-14(18)17(15(19)7-12)11-2-4-23-5-3-11/h6-7,11,13H,2-5,8-9H2,1H3,(H,20,22)
InChIKeyCIDMLMSQKFERPR-UHFFFAOYSA-N
XLogP2.49
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.35
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-butyl-3-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 16681849
N-propyl-3-[4-(trifluoromethyl)phenyl]-2-isoxazoline-5-carboxamide
CID 16745467
N-(3-methylbutyl)-3-[2-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 16745472
N-(3-methylbutyl)-3-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 16681868
N-(4-phenylbutyl)-3-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 16681870
3-(3-fluorophenyl)-N-[2-(4-methylphenyl)ethyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 16682031
4,5-Dihydro-N-(2-methoxyethyl)-3-[4-(trifluoromethyl)phenyl]-5-isoxazolecarboxamide
CID 23640773
3-(4-fluorophenyl)-N-[3-(4-morpholinyl)propyl]-4,5-dihydro-5-isoxazolecarboxamide
CID 17095757
3-(4-fluorophenyl)-N-isobutyl-4,5-dihydro-5-isoxazolecarboxamide
CID 17095768
methyl 4-[4-[5-(acetamidomethyl)-4,5-dihydroisoxazol-3-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 476915
N-[[(5R)-3-[4-[1-(2-hydroxyacetyl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]-4,5-dihydroisoxazol-5-yl]methyl]acetamide
CID 476928
N-[[4,5-Dihydro-3-[4-[1,2,3,6-tetrahydro-1-(acetyl)-4-pyridinyl]phenyl]-5-isoxazolyl]methyl]acetamide
CID 11110612

Frequently Asked Questions

What is the IUPAC name of N-[[3-[3,5-difluoro-4-(oxan-4-yl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide?
The IUPAC name of N-[[3-[3,5-difluoro-4-(oxan-4-yl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide (CID 18698710) is N-[[3-[3,5-difluoro-4-(oxan-4-yl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide.
What is the SMILES notation for N-[[3-[3,5-difluoro-4-(oxan-4-yl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide?
The canonical SMILES for N-[[3-[3,5-difluoro-4-(oxan-4-yl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide is CC(=O)NCC1CC(c2cc(F)c(C3CCOCC3)c(F)c2)=NO1.
What is the InChIKey of N-[[3-[3,5-difluoro-4-(oxan-4-yl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide?
The InChIKey is CIDMLMSQKFERPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F2N2O3/c1-10(22)20-9-13-8-16(21-24-13)12-6-14(18)17(15(19)7-12)11-2-4-23-5-3-11/h6-7,11,13H,2-5,8-9H2,1H3,(H,20,22).
What are the key properties of N-[[3-[3,5-difluoro-4-(oxan-4-yl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide?
N-[[3-[3,5-difluoro-4-(oxan-4-yl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide has a molecular weight of 338.35 g/mol, XLogP of 2.49, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[3,5-difluoro-4-(oxan-4-yl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide is sourced from PubChem (CID 18698710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).