2-[2-[2-[4-(1,1-difluoroethyl)phenyl]-5-methyl-1,3-oxazol-4-yl]ethyl-[(4-hydroxy-3,5-dimethylphenyl)methyl]amino]-N-methylacetamide

C26H31F2N3O3 — CID 143430403

IUPAC2-[2-[2-[4-(1,1-difluoroethyl)phenyl]-5-methyl-1,3-oxazol-4-yl]ethyl-[(4-hydroxy-3,5-dimethylphenyl)methyl]amino]-N-methylacetamide
SMILESCNC(=O)CN(CCc1nc(-c2ccc(C(C)(F)F)cc2)oc1C)Cc1cc(C)c(O)c(C)c1
InChIInChI=1S/C26H31F2N3O3/c1-16-12-19(13-17(2)24(16)33)14-31(15-23(32)29-5)11-10-22-18(3)34-25(30-22)20-6-8-21(9-7-20)26(4,27)28/h6-9,12-13,33H,10-11,14-15H2,1-5H3,(H,29,32)
InChIKeyBCHQSMOCPSGEGC-UHFFFAOYSA-N
MW471.55 g/mol
LogP4.87
Rot. Bonds9

About 2-[2-[2-[4-(1,1-difluoroethyl)phenyl]-5-methyl-1,3-oxazol-4-yl]ethyl-[(4-hydroxy-3,5-dimethylphenyl)methyl]amino]-N-methylacetamide

2-[2-[2-[4-(1,1-difluoroethyl)phenyl]-5-methyl-1,3-oxazol-4-yl]ethyl-[(4-hydroxy-3,5-dimethylphenyl)methyl]amino]-N-methylacetamide (PubChem CID 143430403) has the molecular formula C26H31F2N3O3 and a molecular weight of 471.55 g/mol. Its IUPAC name is 2-[2-[2-[4-(1,1-difluoroethyl)phenyl]-5-methyl-1,3-oxazol-4-yl]ethyl-[(4-hydroxy-3,5-dimethylphenyl)methyl]amino]-N-methylacetamide.

Molecular Properties

Compound Name2-[2-[2-[4-(1,1-difluoroethyl)phenyl]-5-methyl-1,3-oxazol-4-yl]ethyl-[(4-hydroxy-3,5-dimethylphenyl)methyl]amino]-N-methylacetamide
PubChem CID143430403
Molecular FormulaC26H31F2N3O3
Molecular Weight471.55 g/mol
Exact Mass471.23
IUPAC Name2-[2-[2-[4-(1,1-difluoroethyl)phenyl]-5-methyl-1,3-oxazol-4-yl]ethyl-[(4-hydroxy-3,5-dimethylphenyl)methyl]amino]-N-methylacetamide
SMILESCNC(=O)CN(CCc1nc(-c2ccc(C(C)(F)F)cc2)oc1C)Cc1cc(C)c(O)c(C)c1
InChIInChI=1S/C26H31F2N3O3/c1-16-12-19(13-17(2)24(16)33)14-31(15-23(32)29-5)11-10-22-18(3)34-25(30-22)20-6-8-21(9-7-20)26(4,27)28/h6-9,12-13,33H,10-11,14-15H2,1-5H3,(H,29,32)
InChIKeyBCHQSMOCPSGEGC-UHFFFAOYSA-N
XLogP4.87
TPSA78.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.55
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[4-(1,1-difluoroethyl)phenyl]-5-methyl-1,3-oxazol-4-yl]ethyl-[(4-hydroxy-3,5-dimethylphenyl)methyl]amino]-N-methylacetamide?
The IUPAC name of 2-[2-[2-[4-(1,1-difluoroethyl)phenyl]-5-methyl-1,3-oxazol-4-yl]ethyl-[(4-hydroxy-3,5-dimethylphenyl)methyl]amino]-N-methylacetamide (CID 143430403) is 2-[2-[2-[4-(1,1-difluoroethyl)phenyl]-5-methyl-1,3-oxazol-4-yl]ethyl-[(4-hydroxy-3,5-dimethylphenyl)methyl]amino]-N-methylacetamide.
What is the SMILES notation for 2-[2-[2-[4-(1,1-difluoroethyl)phenyl]-5-methyl-1,3-oxazol-4-yl]ethyl-[(4-hydroxy-3,5-dimethylphenyl)methyl]amino]-N-methylacetamide?
The canonical SMILES for 2-[2-[2-[4-(1,1-difluoroethyl)phenyl]-5-methyl-1,3-oxazol-4-yl]ethyl-[(4-hydroxy-3,5-dimethylphenyl)methyl]amino]-N-methylacetamide is CNC(=O)CN(CCc1nc(-c2ccc(C(C)(F)F)cc2)oc1C)Cc1cc(C)c(O)c(C)c1.
What is the InChIKey of 2-[2-[2-[4-(1,1-difluoroethyl)phenyl]-5-methyl-1,3-oxazol-4-yl]ethyl-[(4-hydroxy-3,5-dimethylphenyl)methyl]amino]-N-methylacetamide?
The InChIKey is BCHQSMOCPSGEGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31F2N3O3/c1-16-12-19(13-17(2)24(16)33)14-31(15-23(32)29-5)11-10-22-18(3)34-25(30-22)20-6-8-21(9-7-20)26(4,27)28/h6-9,12-13,33H,10-11,14-15H2,1-5H3,(H,29,32).
What are the key properties of 2-[2-[2-[4-(1,1-difluoroethyl)phenyl]-5-methyl-1,3-oxazol-4-yl]ethyl-[(4-hydroxy-3,5-dimethylphenyl)methyl]amino]-N-methylacetamide?
2-[2-[2-[4-(1,1-difluoroethyl)phenyl]-5-methyl-1,3-oxazol-4-yl]ethyl-[(4-hydroxy-3,5-dimethylphenyl)methyl]amino]-N-methylacetamide has a molecular weight of 471.55 g/mol, XLogP of 4.87, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[4-(1,1-difluoroethyl)phenyl]-5-methyl-1,3-oxazol-4-yl]ethyl-[(4-hydroxy-3,5-dimethylphenyl)methyl]amino]-N-methylacetamide is sourced from PubChem (CID 143430403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).