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

C23H25Cl2FN2O2 — CID 42669719

IUPACN-[[3-(3,4-dichlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-[(2-fluorophenyl)methyl]-3,3-dimethylbutanamide
SMILESCC(C)(C)CC(=O)N(Cc1ccccc1F)CC1CC(c2ccc(Cl)c(Cl)c2)=NO1
InChIInChI=1S/C23H25Cl2FN2O2/c1-23(2,3)12-22(29)28(13-16-6-4-5-7-20(16)26)14-17-11-21(27-30-17)15-8-9-18(24)19(25)10-15/h4-10,17H,11-14H2,1-3H3
InChIKeyWIXBCPYMLHGCME-UHFFFAOYSA-N
MW451.37 g/mol
LogP6.09
Rot. Bonds6

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

N-[[3-(3,4-dichlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-[(2-fluorophenyl)methyl]-3,3-dimethylbutanamide (PubChem CID 42669719) has the molecular formula C23H25Cl2FN2O2 and a molecular weight of 451.37 g/mol. Its IUPAC name is N-[[3-(3,4-dichlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-[(2-fluorophenyl)methyl]-3,3-dimethylbutanamide.

Molecular Properties

Compound NameN-[[3-(3,4-dichlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-[(2-fluorophenyl)methyl]-3,3-dimethylbutanamide
PubChem CID42669719
Molecular FormulaC23H25Cl2FN2O2
Molecular Weight451.37 g/mol
Exact Mass450.13
IUPAC NameN-[[3-(3,4-dichlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-[(2-fluorophenyl)methyl]-3,3-dimethylbutanamide
SMILESCC(C)(C)CC(=O)N(Cc1ccccc1F)CC1CC(c2ccc(Cl)c(Cl)c2)=NO1
InChIInChI=1S/C23H25Cl2FN2O2/c1-23(2,3)12-22(29)28(13-16-6-4-5-7-20(16)26)14-17-11-21(27-30-17)15-8-9-18(24)19(25)10-15/h4-10,17H,11-14H2,1-3H3
InChIKeyWIXBCPYMLHGCME-UHFFFAOYSA-N
XLogP6.09
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.37
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[3-(1,3-benzodioxol-5-yl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-[(2-fluorophenyl)methyl]-3,3-dimethylbutanamide
CID 42790080
N-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-[(2-fluorophenyl)methyl]-2-methoxyacetamide
CID 42815685
N-[[3-(3,4-dichlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-[(2,4-difluorophenyl)methyl]-2-fluorobenzamide
CID 42815801
N-[[3-(2-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-[(2-fluorophenyl)methyl]propanamide
CID 42815733
N-[(4-fluorophenyl)methyl]-3,3-dimethyl-N-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]butanamide
CID 42816754
N-[(2-fluorophenyl)methyl]-2-methyl-N-[[3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]propanamide
CID 42789915
N-benzyl-N-[[3-(3,4-dichlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-2-methoxyacetamide
CID 42815768
N-ethyl-N-[[3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3,3-dimethylbutanamide
CID 42815934
N-[[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-[(2-fluorophenyl)methyl]-2-methylpropanamide
CID 42815821
1-[[(5S)-3-(3,4-dichlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-[(2,4-difluorophenyl)methyl]-3-ethylurea
CID 93308079
N-[(2-fluorophenyl)methyl]-N-[[(5R)-3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]cyclopentanecarboxamide
CID 93064418
N-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-[(2-fluorophenyl)methyl]thiophene-2-carboxamide
CID 42815681

Frequently Asked Questions

What is the IUPAC name of N-[[3-(3,4-dichlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-[(2-fluorophenyl)methyl]-3,3-dimethylbutanamide?
The IUPAC name of N-[[3-(3,4-dichlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-[(2-fluorophenyl)methyl]-3,3-dimethylbutanamide (CID 42669719) is N-[[3-(3,4-dichlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-[(2-fluorophenyl)methyl]-3,3-dimethylbutanamide.
What is the SMILES notation for N-[[3-(3,4-dichlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-[(2-fluorophenyl)methyl]-3,3-dimethylbutanamide?
The canonical SMILES for N-[[3-(3,4-dichlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-[(2-fluorophenyl)methyl]-3,3-dimethylbutanamide is CC(C)(C)CC(=O)N(Cc1ccccc1F)CC1CC(c2ccc(Cl)c(Cl)c2)=NO1.
What is the InChIKey of N-[[3-(3,4-dichlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-[(2-fluorophenyl)methyl]-3,3-dimethylbutanamide?
The InChIKey is WIXBCPYMLHGCME-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25Cl2FN2O2/c1-23(2,3)12-22(29)28(13-16-6-4-5-7-20(16)26)14-17-11-21(27-30-17)15-8-9-18(24)19(25)10-15/h4-10,17H,11-14H2,1-3H3.
What are the key properties of N-[[3-(3,4-dichlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-[(2-fluorophenyl)methyl]-3,3-dimethylbutanamide?
N-[[3-(3,4-dichlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-[(2-fluorophenyl)methyl]-3,3-dimethylbutanamide has a molecular weight of 451.37 g/mol, XLogP of 6.09, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(3,4-dichlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-[(2-fluorophenyl)methyl]-3,3-dimethylbutanamide is sourced from PubChem (CID 42669719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).