N-[[6-[[5-(4-fluorophenyl)-1,2-oxazol-3-yl]methyl]-3-hydroxyoxan-2-yl]methyl]-3,3-dimethylbutanamide

C22H29FN2O4 — CID 162789725

IUPACN-[[6-[[5-(4-fluorophenyl)-1,2-oxazol-3-yl]methyl]-3-hydroxyoxan-2-yl]methyl]-3,3-dimethylbutanamide
SMILESCC(C)(C)CC(=O)NCC1OC(Cc2cc(-c3ccc(F)cc3)on2)CCC1O
InChIInChI=1S/C22H29FN2O4/c1-22(2,3)12-21(27)24-13-20-18(26)9-8-17(28-20)10-16-11-19(29-25-16)14-4-6-15(23)7-5-14/h4-7,11,17-18,20,26H,8-10,12-13H2,1-3H3,(H,24,27)
InChIKeySXDHVAWCRYBDJK-UHFFFAOYSA-N
MW404.48 g/mol
LogP3.48
Rot. Bonds6

About N-[[6-[[5-(4-fluorophenyl)-1,2-oxazol-3-yl]methyl]-3-hydroxyoxan-2-yl]methyl]-3,3-dimethylbutanamide

N-[[6-[[5-(4-fluorophenyl)-1,2-oxazol-3-yl]methyl]-3-hydroxyoxan-2-yl]methyl]-3,3-dimethylbutanamide (PubChem CID 162789725) has the molecular formula C22H29FN2O4 and a molecular weight of 404.48 g/mol. Its IUPAC name is N-[[6-[[5-(4-fluorophenyl)-1,2-oxazol-3-yl]methyl]-3-hydroxyoxan-2-yl]methyl]-3,3-dimethylbutanamide.

Molecular Properties

Compound NameN-[[6-[[5-(4-fluorophenyl)-1,2-oxazol-3-yl]methyl]-3-hydroxyoxan-2-yl]methyl]-3,3-dimethylbutanamide
PubChem CID162789725
Molecular FormulaC22H29FN2O4
Molecular Weight404.48 g/mol
Exact Mass404.21
IUPAC NameN-[[6-[[5-(4-fluorophenyl)-1,2-oxazol-3-yl]methyl]-3-hydroxyoxan-2-yl]methyl]-3,3-dimethylbutanamide
SMILESCC(C)(C)CC(=O)NCC1OC(Cc2cc(-c3ccc(F)cc3)on2)CCC1O
InChIInChI=1S/C22H29FN2O4/c1-22(2,3)12-21(27)24-13-20-18(26)9-8-17(28-20)10-16-11-19(29-25-16)14-4-6-15(23)7-5-14/h4-7,11,17-18,20,26H,8-10,12-13H2,1-3H3,(H,24,27)
InChIKeySXDHVAWCRYBDJK-UHFFFAOYSA-N
XLogP3.48
TPSA84.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.48
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[6-[[5-(4-fluorophenyl)-1,2-oxazol-3-yl]methyl]-3-hydroxyoxan-2-yl]methyl]-3,3-dimethylbutanamide?
The IUPAC name of N-[[6-[[5-(4-fluorophenyl)-1,2-oxazol-3-yl]methyl]-3-hydroxyoxan-2-yl]methyl]-3,3-dimethylbutanamide (CID 162789725) is N-[[6-[[5-(4-fluorophenyl)-1,2-oxazol-3-yl]methyl]-3-hydroxyoxan-2-yl]methyl]-3,3-dimethylbutanamide.
What is the SMILES notation for N-[[6-[[5-(4-fluorophenyl)-1,2-oxazol-3-yl]methyl]-3-hydroxyoxan-2-yl]methyl]-3,3-dimethylbutanamide?
The canonical SMILES for N-[[6-[[5-(4-fluorophenyl)-1,2-oxazol-3-yl]methyl]-3-hydroxyoxan-2-yl]methyl]-3,3-dimethylbutanamide is CC(C)(C)CC(=O)NCC1OC(Cc2cc(-c3ccc(F)cc3)on2)CCC1O.
What is the InChIKey of N-[[6-[[5-(4-fluorophenyl)-1,2-oxazol-3-yl]methyl]-3-hydroxyoxan-2-yl]methyl]-3,3-dimethylbutanamide?
The InChIKey is SXDHVAWCRYBDJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29FN2O4/c1-22(2,3)12-21(27)24-13-20-18(26)9-8-17(28-20)10-16-11-19(29-25-16)14-4-6-15(23)7-5-14/h4-7,11,17-18,20,26H,8-10,12-13H2,1-3H3,(H,24,27).
What are the key properties of N-[[6-[[5-(4-fluorophenyl)-1,2-oxazol-3-yl]methyl]-3-hydroxyoxan-2-yl]methyl]-3,3-dimethylbutanamide?
N-[[6-[[5-(4-fluorophenyl)-1,2-oxazol-3-yl]methyl]-3-hydroxyoxan-2-yl]methyl]-3,3-dimethylbutanamide has a molecular weight of 404.48 g/mol, XLogP of 3.48, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6-[[5-(4-fluorophenyl)-1,2-oxazol-3-yl]methyl]-3-hydroxyoxan-2-yl]methyl]-3,3-dimethylbutanamide is sourced from PubChem (CID 162789725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).