tert-butyl N-[[2,4-dichloro-3-[[3-formyl-2-oxo-6-(trifluoromethyl)-1H-pyridin-4-yl]sulfanyl]phenyl]methyl]carbamate

C19H17Cl2F3N2O4S — CID 177239035

IUPACtert-butyl N-[[2,4-dichloro-3-[[3-formyl-2-oxo-6-(trifluoromethyl)-1H-pyridin-4-yl]sulfanyl]phenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1ccc(Cl)c(Sc2cc(C(F)(F)F)[nH]c(=O)c2C=O)c1Cl
InChIInChI=1S/C19H17Cl2F3N2O4S/c1-18(2,3)30-17(29)25-7-9-4-5-11(20)15(14(9)21)31-12-6-13(19(22,23)24)26-16(28)10(12)8-27/h4-6,8H,7H2,1-3H3,(H,25,29)(H,26,28)
InChIKeyRJRPCZAVACBIFV-UHFFFAOYSA-N
MW497.32 g/mol
LogP5.69
Rot. Bonds5

About tert-butyl N-[[2,4-dichloro-3-[[3-formyl-2-oxo-6-(trifluoromethyl)-1H-pyridin-4-yl]sulfanyl]phenyl]methyl]carbamate

tert-butyl N-[[2,4-dichloro-3-[[3-formyl-2-oxo-6-(trifluoromethyl)-1H-pyridin-4-yl]sulfanyl]phenyl]methyl]carbamate (PubChem CID 177239035) has the molecular formula C19H17Cl2F3N2O4S and a molecular weight of 497.32 g/mol. Its IUPAC name is tert-butyl N-[[2,4-dichloro-3-[[3-formyl-2-oxo-6-(trifluoromethyl)-1H-pyridin-4-yl]sulfanyl]phenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[2,4-dichloro-3-[[3-formyl-2-oxo-6-(trifluoromethyl)-1H-pyridin-4-yl]sulfanyl]phenyl]methyl]carbamate
PubChem CID177239035
Molecular FormulaC19H17Cl2F3N2O4S
Molecular Weight497.32 g/mol
Exact Mass496.02
IUPAC Nametert-butyl N-[[2,4-dichloro-3-[[3-formyl-2-oxo-6-(trifluoromethyl)-1H-pyridin-4-yl]sulfanyl]phenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1ccc(Cl)c(Sc2cc(C(F)(F)F)[nH]c(=O)c2C=O)c1Cl
InChIInChI=1S/C19H17Cl2F3N2O4S/c1-18(2,3)30-17(29)25-7-9-4-5-11(20)15(14(9)21)31-12-6-13(19(22,23)24)26-16(28)10(12)8-27/h4-6,8H,7H2,1-3H3,(H,25,29)(H,26,28)
InChIKeyRJRPCZAVACBIFV-UHFFFAOYSA-N
XLogP5.69
TPSA88.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.32
LogP ≤ 55.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[2,4-dichloro-3-[[3-formyl-2-oxo-6-(trifluoromethyl)-1H-pyridin-4-yl]sulfanyl]phenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[2,4-dichloro-3-[[3-formyl-2-oxo-6-(trifluoromethyl)-1H-pyridin-4-yl]sulfanyl]phenyl]methyl]carbamate (CID 177239035) is tert-butyl N-[[2,4-dichloro-3-[[3-formyl-2-oxo-6-(trifluoromethyl)-1H-pyridin-4-yl]sulfanyl]phenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[2,4-dichloro-3-[[3-formyl-2-oxo-6-(trifluoromethyl)-1H-pyridin-4-yl]sulfanyl]phenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[2,4-dichloro-3-[[3-formyl-2-oxo-6-(trifluoromethyl)-1H-pyridin-4-yl]sulfanyl]phenyl]methyl]carbamate is CC(C)(C)OC(=O)NCc1ccc(Cl)c(Sc2cc(C(F)(F)F)[nH]c(=O)c2C=O)c1Cl.
What is the InChIKey of tert-butyl N-[[2,4-dichloro-3-[[3-formyl-2-oxo-6-(trifluoromethyl)-1H-pyridin-4-yl]sulfanyl]phenyl]methyl]carbamate?
The InChIKey is RJRPCZAVACBIFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17Cl2F3N2O4S/c1-18(2,3)30-17(29)25-7-9-4-5-11(20)15(14(9)21)31-12-6-13(19(22,23)24)26-16(28)10(12)8-27/h4-6,8H,7H2,1-3H3,(H,25,29)(H,26,28).
What are the key properties of tert-butyl N-[[2,4-dichloro-3-[[3-formyl-2-oxo-6-(trifluoromethyl)-1H-pyridin-4-yl]sulfanyl]phenyl]methyl]carbamate?
tert-butyl N-[[2,4-dichloro-3-[[3-formyl-2-oxo-6-(trifluoromethyl)-1H-pyridin-4-yl]sulfanyl]phenyl]methyl]carbamate has a molecular weight of 497.32 g/mol, XLogP of 5.69, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[2,4-dichloro-3-[[3-formyl-2-oxo-6-(trifluoromethyl)-1H-pyridin-4-yl]sulfanyl]phenyl]methyl]carbamate is sourced from PubChem (CID 177239035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).