methyl N-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoyl]-N-(pyridin-2-ylmethyl)carbamate

C26H20Cl2F3N3O4 — CID 25217968

IUPACmethyl N-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoyl]-N-(pyridin-2-ylmethyl)carbamate
SMILESCOC(=O)N(Cc1ccccn1)C(=O)c1ccc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1C
InChIInChI=1S/C26H20Cl2F3N3O4/c1-15-9-16(6-7-21(15)23(35)34(24(36)37-2)14-20-5-3-4-8-32-20)22-13-25(38-33-22,26(29,30)31)17-10-18(27)12-19(28)11-17/h3-12H,13-14H2,1-2H3
InChIKeyFATFCUVZZHOANY-UHFFFAOYSA-N
MW566.36 g/mol
LogP6.69
Rot. Bonds5

About methyl N-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoyl]-N-(pyridin-2-ylmethyl)carbamate

methyl N-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoyl]-N-(pyridin-2-ylmethyl)carbamate (PubChem CID 25217968) has the molecular formula C26H20Cl2F3N3O4 and a molecular weight of 566.36 g/mol. Its IUPAC name is methyl N-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoyl]-N-(pyridin-2-ylmethyl)carbamate.

Molecular Properties

Compound Namemethyl N-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoyl]-N-(pyridin-2-ylmethyl)carbamate
PubChem CID25217968
Molecular FormulaC26H20Cl2F3N3O4
Molecular Weight566.36 g/mol
Exact Mass565.08
IUPAC Namemethyl N-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoyl]-N-(pyridin-2-ylmethyl)carbamate
SMILESCOC(=O)N(Cc1ccccn1)C(=O)c1ccc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1C
InChIInChI=1S/C26H20Cl2F3N3O4/c1-15-9-16(6-7-21(15)23(35)34(24(36)37-2)14-20-5-3-4-8-32-20)22-13-25(38-33-22,26(29,30)31)17-10-18(27)12-19(28)11-17/h3-12H,13-14H2,1-2H3
InChIKeyFATFCUVZZHOANY-UHFFFAOYSA-N
XLogP6.69
TPSA81.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.36
LogP ≤ 56.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl N-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoyl]-N-(pyridin-2-ylmethyl)carbamate?
The IUPAC name of methyl N-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoyl]-N-(pyridin-2-ylmethyl)carbamate (CID 25217968) is methyl N-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoyl]-N-(pyridin-2-ylmethyl)carbamate.
What is the SMILES notation for methyl N-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoyl]-N-(pyridin-2-ylmethyl)carbamate?
The canonical SMILES for methyl N-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoyl]-N-(pyridin-2-ylmethyl)carbamate is COC(=O)N(Cc1ccccn1)C(=O)c1ccc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1C.
What is the InChIKey of methyl N-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoyl]-N-(pyridin-2-ylmethyl)carbamate?
The InChIKey is FATFCUVZZHOANY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20Cl2F3N3O4/c1-15-9-16(6-7-21(15)23(35)34(24(36)37-2)14-20-5-3-4-8-32-20)22-13-25(38-33-22,26(29,30)31)17-10-18(27)12-19(28)11-17/h3-12H,13-14H2,1-2H3.
What are the key properties of methyl N-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoyl]-N-(pyridin-2-ylmethyl)carbamate?
methyl N-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoyl]-N-(pyridin-2-ylmethyl)carbamate has a molecular weight of 566.36 g/mol, XLogP of 6.69, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoyl]-N-(pyridin-2-ylmethyl)carbamate is sourced from PubChem (CID 25217968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).