tert-butyl 5-(4-chlorophenyl)-3-[(4,4-difluoropiperidin-1-yl)carbamoyl]pyrazine-2-carboxylate

C21H23ClF2N4O3 — CID 174491189

IUPACtert-butyl 5-(4-chlorophenyl)-3-[(4,4-difluoropiperidin-1-yl)carbamoyl]pyrazine-2-carboxylate
SMILESCC(C)(C)OC(=O)c1ncc(-c2ccc(Cl)cc2)nc1C(=O)NN1CCC(F)(F)CC1
InChIInChI=1S/C21H23ClF2N4O3/c1-20(2,3)31-19(30)17-16(18(29)27-28-10-8-21(23,24)9-11-28)26-15(12-25-17)13-4-6-14(22)7-5-13/h4-7,12H,8-11H2,1-3H3,(H,27,29)
InChIKeyXJSOCRYRBUMEKT-UHFFFAOYSA-N
MW452.89 g/mol
LogP4.13
Rot. Bonds4

About tert-butyl 5-(4-chlorophenyl)-3-[(4,4-difluoropiperidin-1-yl)carbamoyl]pyrazine-2-carboxylate

tert-butyl 5-(4-chlorophenyl)-3-[(4,4-difluoropiperidin-1-yl)carbamoyl]pyrazine-2-carboxylate (PubChem CID 174491189) has the molecular formula C21H23ClF2N4O3 and a molecular weight of 452.89 g/mol. Its IUPAC name is tert-butyl 5-(4-chlorophenyl)-3-[(4,4-difluoropiperidin-1-yl)carbamoyl]pyrazine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-(4-chlorophenyl)-3-[(4,4-difluoropiperidin-1-yl)carbamoyl]pyrazine-2-carboxylate
PubChem CID174491189
Molecular FormulaC21H23ClF2N4O3
Molecular Weight452.89 g/mol
Exact Mass452.14
IUPAC Nametert-butyl 5-(4-chlorophenyl)-3-[(4,4-difluoropiperidin-1-yl)carbamoyl]pyrazine-2-carboxylate
SMILESCC(C)(C)OC(=O)c1ncc(-c2ccc(Cl)cc2)nc1C(=O)NN1CCC(F)(F)CC1
InChIInChI=1S/C21H23ClF2N4O3/c1-20(2,3)31-19(30)17-16(18(29)27-28-10-8-21(23,24)9-11-28)26-15(12-25-17)13-4-6-14(22)7-5-13/h4-7,12H,8-11H2,1-3H3,(H,27,29)
InChIKeyXJSOCRYRBUMEKT-UHFFFAOYSA-N
XLogP4.13
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.89
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-(4-chlorophenyl)-3-[(4,4-difluoropiperidin-1-yl)carbamoyl]pyrazine-2-carboxylate?
The IUPAC name of tert-butyl 5-(4-chlorophenyl)-3-[(4,4-difluoropiperidin-1-yl)carbamoyl]pyrazine-2-carboxylate (CID 174491189) is tert-butyl 5-(4-chlorophenyl)-3-[(4,4-difluoropiperidin-1-yl)carbamoyl]pyrazine-2-carboxylate.
What is the SMILES notation for tert-butyl 5-(4-chlorophenyl)-3-[(4,4-difluoropiperidin-1-yl)carbamoyl]pyrazine-2-carboxylate?
The canonical SMILES for tert-butyl 5-(4-chlorophenyl)-3-[(4,4-difluoropiperidin-1-yl)carbamoyl]pyrazine-2-carboxylate is CC(C)(C)OC(=O)c1ncc(-c2ccc(Cl)cc2)nc1C(=O)NN1CCC(F)(F)CC1.
What is the InChIKey of tert-butyl 5-(4-chlorophenyl)-3-[(4,4-difluoropiperidin-1-yl)carbamoyl]pyrazine-2-carboxylate?
The InChIKey is XJSOCRYRBUMEKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClF2N4O3/c1-20(2,3)31-19(30)17-16(18(29)27-28-10-8-21(23,24)9-11-28)26-15(12-25-17)13-4-6-14(22)7-5-13/h4-7,12H,8-11H2,1-3H3,(H,27,29).
What are the key properties of tert-butyl 5-(4-chlorophenyl)-3-[(4,4-difluoropiperidin-1-yl)carbamoyl]pyrazine-2-carboxylate?
tert-butyl 5-(4-chlorophenyl)-3-[(4,4-difluoropiperidin-1-yl)carbamoyl]pyrazine-2-carboxylate has a molecular weight of 452.89 g/mol, XLogP of 4.13, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-(4-chlorophenyl)-3-[(4,4-difluoropiperidin-1-yl)carbamoyl]pyrazine-2-carboxylate is sourced from PubChem (CID 174491189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).