tert-butyl N-[4-[4-chloro-3-(trifluoromethyl)benzoyl]phenyl]-N-(1,3,4-thiadiazol-2-yl)carbamate

C21H17ClF3N3O3S — CID 118233400

IUPACtert-butyl N-[4-[4-chloro-3-(trifluoromethyl)benzoyl]phenyl]-N-(1,3,4-thiadiazol-2-yl)carbamate
SMILESCC(C)(C)OC(=O)N(c1ccc(C(=O)c2ccc(Cl)c(C(F)(F)F)c2)cc1)c1nncs1
InChIInChI=1S/C21H17ClF3N3O3S/c1-20(2,3)31-19(30)28(18-27-26-11-32-18)14-7-4-12(5-8-14)17(29)13-6-9-16(22)15(10-13)21(23,24)25/h4-11H,1-3H3
InChIKeyXYDUAZAJBKOROG-UHFFFAOYSA-N
MW483.90 g/mol
LogP6.51
Rot. Bonds4

About tert-butyl N-[4-[4-chloro-3-(trifluoromethyl)benzoyl]phenyl]-N-(1,3,4-thiadiazol-2-yl)carbamate

tert-butyl N-[4-[4-chloro-3-(trifluoromethyl)benzoyl]phenyl]-N-(1,3,4-thiadiazol-2-yl)carbamate (PubChem CID 118233400) has the molecular formula C21H17ClF3N3O3S and a molecular weight of 483.90 g/mol. Its IUPAC name is tert-butyl N-[4-[4-chloro-3-(trifluoromethyl)benzoyl]phenyl]-N-(1,3,4-thiadiazol-2-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[4-chloro-3-(trifluoromethyl)benzoyl]phenyl]-N-(1,3,4-thiadiazol-2-yl)carbamate
PubChem CID118233400
Molecular FormulaC21H17ClF3N3O3S
Molecular Weight483.90 g/mol
Exact Mass483.06
IUPAC Nametert-butyl N-[4-[4-chloro-3-(trifluoromethyl)benzoyl]phenyl]-N-(1,3,4-thiadiazol-2-yl)carbamate
SMILESCC(C)(C)OC(=O)N(c1ccc(C(=O)c2ccc(Cl)c(C(F)(F)F)c2)cc1)c1nncs1
InChIInChI=1S/C21H17ClF3N3O3S/c1-20(2,3)31-19(30)28(18-27-26-11-32-18)14-7-4-12(5-8-14)17(29)13-6-9-16(22)15(10-13)21(23,24)25/h4-11H,1-3H3
InChIKeyXYDUAZAJBKOROG-UHFFFAOYSA-N
XLogP6.51
TPSA72.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.90
LogP ≤ 56.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[4-chloro-3-(trifluoromethyl)benzoyl]phenyl]-N-(1,3,4-thiadiazol-2-yl)carbamate?
The IUPAC name of tert-butyl N-[4-[4-chloro-3-(trifluoromethyl)benzoyl]phenyl]-N-(1,3,4-thiadiazol-2-yl)carbamate (CID 118233400) is tert-butyl N-[4-[4-chloro-3-(trifluoromethyl)benzoyl]phenyl]-N-(1,3,4-thiadiazol-2-yl)carbamate.
What is the SMILES notation for tert-butyl N-[4-[4-chloro-3-(trifluoromethyl)benzoyl]phenyl]-N-(1,3,4-thiadiazol-2-yl)carbamate?
The canonical SMILES for tert-butyl N-[4-[4-chloro-3-(trifluoromethyl)benzoyl]phenyl]-N-(1,3,4-thiadiazol-2-yl)carbamate is CC(C)(C)OC(=O)N(c1ccc(C(=O)c2ccc(Cl)c(C(F)(F)F)c2)cc1)c1nncs1.
What is the InChIKey of tert-butyl N-[4-[4-chloro-3-(trifluoromethyl)benzoyl]phenyl]-N-(1,3,4-thiadiazol-2-yl)carbamate?
The InChIKey is XYDUAZAJBKOROG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClF3N3O3S/c1-20(2,3)31-19(30)28(18-27-26-11-32-18)14-7-4-12(5-8-14)17(29)13-6-9-16(22)15(10-13)21(23,24)25/h4-11H,1-3H3.
What are the key properties of tert-butyl N-[4-[4-chloro-3-(trifluoromethyl)benzoyl]phenyl]-N-(1,3,4-thiadiazol-2-yl)carbamate?
tert-butyl N-[4-[4-chloro-3-(trifluoromethyl)benzoyl]phenyl]-N-(1,3,4-thiadiazol-2-yl)carbamate has a molecular weight of 483.90 g/mol, XLogP of 6.51, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[4-chloro-3-(trifluoromethyl)benzoyl]phenyl]-N-(1,3,4-thiadiazol-2-yl)carbamate is sourced from PubChem (CID 118233400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).