3-[2-(4-chlorophenyl)-1,3-oxazol-4-yl]-3-methyl-1-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]butan-2-amine

C23H20ClF3N4O2 — CID 71212182

IUPAC3-[2-(4-chlorophenyl)-1,3-oxazol-4-yl]-3-methyl-1-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]butan-2-amine
SMILESCC(C)(c1coc(-c2ccc(Cl)cc2)n1)C(N)Cc1cccc(-c2noc(C(F)(F)F)n2)c1
InChIInChI=1S/C23H20ClF3N4O2/c1-22(2,18-12-32-20(29-18)14-6-8-16(24)9-7-14)17(28)11-13-4-3-5-15(10-13)19-30-21(33-31-19)23(25,26)27/h3-10,12,17H,11,28H2,1-2H3
InChIKeyRVOMIDRPSKWEKY-UHFFFAOYSA-N
MW476.89 g/mol
LogP5.91
Rot. Bonds6

About 3-[2-(4-chlorophenyl)-1,3-oxazol-4-yl]-3-methyl-1-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]butan-2-amine

3-[2-(4-chlorophenyl)-1,3-oxazol-4-yl]-3-methyl-1-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]butan-2-amine (PubChem CID 71212182) has the molecular formula C23H20ClF3N4O2 and a molecular weight of 476.89 g/mol. Its IUPAC name is 3-[2-(4-chlorophenyl)-1,3-oxazol-4-yl]-3-methyl-1-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]butan-2-amine.

Molecular Properties

Compound Name3-[2-(4-chlorophenyl)-1,3-oxazol-4-yl]-3-methyl-1-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]butan-2-amine
PubChem CID71212182
Molecular FormulaC23H20ClF3N4O2
Molecular Weight476.89 g/mol
Exact Mass476.12
IUPAC Name3-[2-(4-chlorophenyl)-1,3-oxazol-4-yl]-3-methyl-1-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]butan-2-amine
SMILESCC(C)(c1coc(-c2ccc(Cl)cc2)n1)C(N)Cc1cccc(-c2noc(C(F)(F)F)n2)c1
InChIInChI=1S/C23H20ClF3N4O2/c1-22(2,18-12-32-20(29-18)14-6-8-16(24)9-7-14)17(28)11-13-4-3-5-15(10-13)19-30-21(33-31-19)23(25,26)27/h3-10,12,17H,11,28H2,1-2H3
InChIKeyRVOMIDRPSKWEKY-UHFFFAOYSA-N
XLogP5.91
TPSA90.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.89
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2-Methyl-2-(2-phenyloxazol-4-yl)propyl)-3-(5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl)benzamide
CID 67324851
N-[2-methyl-2-(2-phenyl-1,3-oxazol-4-yl)propyl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
CID 164881626
N-[2-methyl-2-(2-phenyl-1,3-oxazol-4-yl)propyl]-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl](18F)benzamide
CID 168279724
N-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-2-methylpropyl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]butanamide
CID 53259018
4-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]-N-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-2-methylpropyl]butanamide
CID 53311652
N-(4-(Dimethylamino)-2-(2-(4-fluorophenyl)oxazol-4-yl)butyl)-4-(5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl)butanamide
CID 53311653
N-((4-(2-(4-Fluorophenyl)oxazol-4-yl)-1-methylpiperidin-4-yl)methyl)-4-(5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl)butanamide
CID 53311654
N-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-2-methylpropyl]-2,2-dimethyl-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]butanamide
CID 53311655
N-(2-(2-(4-Fluorophenyl)oxazol-4-yl)ethyl)-4-(5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl)butanamide
CID 53311734
4-(5-(Difluoromethyl)-1,2,4-oxadiazol-3-yl)-N-(4-(dimethylamino)-2-(2-(4-fluorophenyl)oxazol-4-yl)butyl)butanamide
CID 53311737
N-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-2-methylpropyl]-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]propane-1-sulfonamide
CID 53311738
3-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-N-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]propyl]propanamide
CID 53311820

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-chlorophenyl)-1,3-oxazol-4-yl]-3-methyl-1-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]butan-2-amine?
The IUPAC name of 3-[2-(4-chlorophenyl)-1,3-oxazol-4-yl]-3-methyl-1-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]butan-2-amine (CID 71212182) is 3-[2-(4-chlorophenyl)-1,3-oxazol-4-yl]-3-methyl-1-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]butan-2-amine.
What is the SMILES notation for 3-[2-(4-chlorophenyl)-1,3-oxazol-4-yl]-3-methyl-1-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]butan-2-amine?
The canonical SMILES for 3-[2-(4-chlorophenyl)-1,3-oxazol-4-yl]-3-methyl-1-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]butan-2-amine is CC(C)(c1coc(-c2ccc(Cl)cc2)n1)C(N)Cc1cccc(-c2noc(C(F)(F)F)n2)c1.
What is the InChIKey of 3-[2-(4-chlorophenyl)-1,3-oxazol-4-yl]-3-methyl-1-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]butan-2-amine?
The InChIKey is RVOMIDRPSKWEKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClF3N4O2/c1-22(2,18-12-32-20(29-18)14-6-8-16(24)9-7-14)17(28)11-13-4-3-5-15(10-13)19-30-21(33-31-19)23(25,26)27/h3-10,12,17H,11,28H2,1-2H3.
What are the key properties of 3-[2-(4-chlorophenyl)-1,3-oxazol-4-yl]-3-methyl-1-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]butan-2-amine?
3-[2-(4-chlorophenyl)-1,3-oxazol-4-yl]-3-methyl-1-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]butan-2-amine has a molecular weight of 476.89 g/mol, XLogP of 5.91, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-chlorophenyl)-1,3-oxazol-4-yl]-3-methyl-1-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]butan-2-amine is sourced from PubChem (CID 71212182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).