tert-butyl 2-[[4-chloro-3-(trifluoromethyl)phenyl]methylcarbamoyl]-5-fluoro-3,6-dihydro-2H-pyridine-1-carboxylate

C19H21ClF4N2O3 — CID 11539377

IUPACtert-butyl 2-[[4-chloro-3-(trifluoromethyl)phenyl]methylcarbamoyl]-5-fluoro-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(F)=CCC1C(=O)NCc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C19H21ClF4N2O3/c1-18(2,3)29-17(28)26-10-12(21)5-7-15(26)16(27)25-9-11-4-6-14(20)13(8-11)19(22,23)24/h4-6,8,15H,7,9-10H2,1-3H3,(H,25,27)
InChIKeyFSLVUISJNUMWLK-UHFFFAOYSA-N
MW436.83 g/mol
LogP4.84
Rot. Bonds3

About tert-butyl 2-[[4-chloro-3-(trifluoromethyl)phenyl]methylcarbamoyl]-5-fluoro-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 2-[[4-chloro-3-(trifluoromethyl)phenyl]methylcarbamoyl]-5-fluoro-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 11539377) has the molecular formula C19H21ClF4N2O3 and a molecular weight of 436.83 g/mol. Its IUPAC name is tert-butyl 2-[[4-chloro-3-(trifluoromethyl)phenyl]methylcarbamoyl]-5-fluoro-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[[4-chloro-3-(trifluoromethyl)phenyl]methylcarbamoyl]-5-fluoro-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID11539377
Molecular FormulaC19H21ClF4N2O3
Molecular Weight436.83 g/mol
Exact Mass436.12
IUPAC Nametert-butyl 2-[[4-chloro-3-(trifluoromethyl)phenyl]methylcarbamoyl]-5-fluoro-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(F)=CCC1C(=O)NCc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C19H21ClF4N2O3/c1-18(2,3)29-17(28)26-10-12(21)5-7-15(26)16(27)25-9-11-4-6-14(20)13(8-11)19(22,23)24/h4-6,8,15H,7,9-10H2,1-3H3,(H,25,27)
InChIKeyFSLVUISJNUMWLK-UHFFFAOYSA-N
XLogP4.84
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.83
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[4-chloro-3-(trifluoromethyl)phenyl]methylcarbamoyl]-5-fluoro-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 2-[[4-chloro-3-(trifluoromethyl)phenyl]methylcarbamoyl]-5-fluoro-3,6-dihydro-2H-pyridine-1-carboxylate (CID 11539377) is tert-butyl 2-[[4-chloro-3-(trifluoromethyl)phenyl]methylcarbamoyl]-5-fluoro-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[[4-chloro-3-(trifluoromethyl)phenyl]methylcarbamoyl]-5-fluoro-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[[4-chloro-3-(trifluoromethyl)phenyl]methylcarbamoyl]-5-fluoro-3,6-dihydro-2H-pyridine-1-carboxylate is CC(C)(C)OC(=O)N1CC(F)=CCC1C(=O)NCc1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of tert-butyl 2-[[4-chloro-3-(trifluoromethyl)phenyl]methylcarbamoyl]-5-fluoro-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is FSLVUISJNUMWLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClF4N2O3/c1-18(2,3)29-17(28)26-10-12(21)5-7-15(26)16(27)25-9-11-4-6-14(20)13(8-11)19(22,23)24/h4-6,8,15H,7,9-10H2,1-3H3,(H,25,27).
What are the key properties of tert-butyl 2-[[4-chloro-3-(trifluoromethyl)phenyl]methylcarbamoyl]-5-fluoro-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 2-[[4-chloro-3-(trifluoromethyl)phenyl]methylcarbamoyl]-5-fluoro-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 436.83 g/mol, XLogP of 4.84, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[4-chloro-3-(trifluoromethyl)phenyl]methylcarbamoyl]-5-fluoro-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 11539377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).