N-[[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]methyl]-3-methylbutanamide

C23H23Cl2F3N2O2 — CID 70650883

IUPACN-[[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]methyl]-3-methylbutanamide
SMILESCc1cc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)ccc1CNC(=O)CC(C)C
InChIInChI=1S/C23H23Cl2F3N2O2/c1-13(2)6-21(31)29-12-16-5-4-15(7-14(16)3)20-11-22(32-30-20,23(26,27)28)17-8-18(24)10-19(25)9-17/h4-5,7-10,13H,6,11-12H2,1-3H3,(H,29,31)
InChIKeyLWYYJYCQTCZZLG-UHFFFAOYSA-N
MW487.35 g/mol
LogP6.55
Rot. Bonds6

About N-[[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]methyl]-3-methylbutanamide

N-[[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]methyl]-3-methylbutanamide (PubChem CID 70650883) has the molecular formula C23H23Cl2F3N2O2 and a molecular weight of 487.35 g/mol. Its IUPAC name is N-[[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]methyl]-3-methylbutanamide.

Molecular Properties

Compound NameN-[[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]methyl]-3-methylbutanamide
PubChem CID70650883
Molecular FormulaC23H23Cl2F3N2O2
Molecular Weight487.35 g/mol
Exact Mass486.11
IUPAC NameN-[[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]methyl]-3-methylbutanamide
SMILESCc1cc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)ccc1CNC(=O)CC(C)C
InChIInChI=1S/C23H23Cl2F3N2O2/c1-13(2)6-21(31)29-12-16-5-4-15(7-14(16)3)20-11-22(32-30-20,23(26,27)28)17-8-18(24)10-19(25)9-17/h4-5,7-10,13H,6,11-12H2,1-3H3,(H,29,31)
InChIKeyLWYYJYCQTCZZLG-UHFFFAOYSA-N
XLogP6.55
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.35
LogP ≤ 56.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]methyl]-3-methylbutanamide?
The IUPAC name of N-[[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]methyl]-3-methylbutanamide (CID 70650883) is N-[[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]methyl]-3-methylbutanamide.
What is the SMILES notation for N-[[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]methyl]-3-methylbutanamide?
The canonical SMILES for N-[[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]methyl]-3-methylbutanamide is Cc1cc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)ccc1CNC(=O)CC(C)C.
What is the InChIKey of N-[[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]methyl]-3-methylbutanamide?
The InChIKey is LWYYJYCQTCZZLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23Cl2F3N2O2/c1-13(2)6-21(31)29-12-16-5-4-15(7-14(16)3)20-11-22(32-30-20,23(26,27)28)17-8-18(24)10-19(25)9-17/h4-5,7-10,13H,6,11-12H2,1-3H3,(H,29,31).
What are the key properties of N-[[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]methyl]-3-methylbutanamide?
N-[[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]methyl]-3-methylbutanamide has a molecular weight of 487.35 g/mol, XLogP of 6.55, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]methyl]-3-methylbutanamide is sourced from PubChem (CID 70650883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).