1-(2-amino-6-chloropyrimidin-4-yl)-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide

C12H15ClF3N5O — CID 133331714

IUPAC1-(2-amino-6-chloropyrimidin-4-yl)-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide
SMILESNc1nc(Cl)cc(N2CCCC(C(=O)NCC(F)(F)F)C2)n1
InChIInChI=1S/C12H15ClF3N5O/c13-8-4-9(20-11(17)19-8)21-3-1-2-7(5-21)10(22)18-6-12(14,15)16/h4,7H,1-3,5-6H2,(H,18,22)(H2,17,19,20)
InChIKeyVJZNLPKJNBUXJQ-UHFFFAOYSA-N
MW337.73 g/mol
LogP1.61
Rot. Bonds3

About 1-(2-amino-6-chloropyrimidin-4-yl)-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide

1-(2-amino-6-chloropyrimidin-4-yl)-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide (PubChem CID 133331714) has the molecular formula C12H15ClF3N5O and a molecular weight of 337.73 g/mol. Its IUPAC name is 1-(2-amino-6-chloropyrimidin-4-yl)-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name1-(2-amino-6-chloropyrimidin-4-yl)-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide
PubChem CID133331714
Molecular FormulaC12H15ClF3N5O
Molecular Weight337.73 g/mol
Exact Mass337.09
IUPAC Name1-(2-amino-6-chloropyrimidin-4-yl)-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide
SMILESNc1nc(Cl)cc(N2CCCC(C(=O)NCC(F)(F)F)C2)n1
InChIInChI=1S/C12H15ClF3N5O/c13-8-4-9(20-11(17)19-8)21-3-1-2-7(5-21)10(22)18-6-12(14,15)16/h4,7H,1-3,5-6H2,(H,18,22)(H2,17,19,20)
InChIKeyVJZNLPKJNBUXJQ-UHFFFAOYSA-N
XLogP1.61
TPSA84.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.73
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2-amino-6-chloropyrimidin-4-yl)-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide?
The IUPAC name of 1-(2-amino-6-chloropyrimidin-4-yl)-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide (CID 133331714) is 1-(2-amino-6-chloropyrimidin-4-yl)-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide.
What is the SMILES notation for 1-(2-amino-6-chloropyrimidin-4-yl)-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide?
The canonical SMILES for 1-(2-amino-6-chloropyrimidin-4-yl)-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide is Nc1nc(Cl)cc(N2CCCC(C(=O)NCC(F)(F)F)C2)n1.
What is the InChIKey of 1-(2-amino-6-chloropyrimidin-4-yl)-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide?
The InChIKey is VJZNLPKJNBUXJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClF3N5O/c13-8-4-9(20-11(17)19-8)21-3-1-2-7(5-21)10(22)18-6-12(14,15)16/h4,7H,1-3,5-6H2,(H,18,22)(H2,17,19,20).
What are the key properties of 1-(2-amino-6-chloropyrimidin-4-yl)-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide?
1-(2-amino-6-chloropyrimidin-4-yl)-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide has a molecular weight of 337.73 g/mol, XLogP of 1.61, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-amino-6-chloropyrimidin-4-yl)-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide is sourced from PubChem (CID 133331714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).