4-amino-1-(6-amino-5-chloropyrimidin-4-yl)-N-[1-(4-chlorophenyl)-2,2,2-trifluoroethyl]piperidine-4-carboxamide

C18H19Cl2F3N6O — CID 123291872

IUPAC4-amino-1-(6-amino-5-chloropyrimidin-4-yl)-N-[1-(4-chlorophenyl)-2,2,2-trifluoroethyl]piperidine-4-carboxamide
SMILESNc1ncnc(N2CCC(N)(C(=O)NC(c3ccc(Cl)cc3)C(F)(F)F)CC2)c1Cl
InChIInChI=1S/C18H19Cl2F3N6O/c19-11-3-1-10(2-4-11)13(18(21,22)23)28-16(30)17(25)5-7-29(8-6-17)15-12(20)14(24)26-9-27-15/h1-4,9,13H,5-8,25H2,(H,28,30)(H2,24,26,27)
InChIKeyBUXVRJFUHFVINR-UHFFFAOYSA-N
MW463.29 g/mol
LogP3.08
Rot. Bonds4

About 4-amino-1-(6-amino-5-chloropyrimidin-4-yl)-N-[1-(4-chlorophenyl)-2,2,2-trifluoroethyl]piperidine-4-carboxamide

4-amino-1-(6-amino-5-chloropyrimidin-4-yl)-N-[1-(4-chlorophenyl)-2,2,2-trifluoroethyl]piperidine-4-carboxamide (PubChem CID 123291872) has the molecular formula C18H19Cl2F3N6O and a molecular weight of 463.29 g/mol. Its IUPAC name is 4-amino-1-(6-amino-5-chloropyrimidin-4-yl)-N-[1-(4-chlorophenyl)-2,2,2-trifluoroethyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name4-amino-1-(6-amino-5-chloropyrimidin-4-yl)-N-[1-(4-chlorophenyl)-2,2,2-trifluoroethyl]piperidine-4-carboxamide
PubChem CID123291872
Molecular FormulaC18H19Cl2F3N6O
Molecular Weight463.29 g/mol
Exact Mass462.09
IUPAC Name4-amino-1-(6-amino-5-chloropyrimidin-4-yl)-N-[1-(4-chlorophenyl)-2,2,2-trifluoroethyl]piperidine-4-carboxamide
SMILESNc1ncnc(N2CCC(N)(C(=O)NC(c3ccc(Cl)cc3)C(F)(F)F)CC2)c1Cl
InChIInChI=1S/C18H19Cl2F3N6O/c19-11-3-1-10(2-4-11)13(18(21,22)23)28-16(30)17(25)5-7-29(8-6-17)15-12(20)14(24)26-9-27-15/h1-4,9,13H,5-8,25H2,(H,28,30)(H2,24,26,27)
InChIKeyBUXVRJFUHFVINR-UHFFFAOYSA-N
XLogP3.08
TPSA110.16 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.29
LogP ≤ 53.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-amino-1-(6-amino-5-chloropyrimidin-4-yl)-N-[1-(4-chlorophenyl)-2,2,2-trifluoroethyl]piperidine-4-carboxamide?
The IUPAC name of 4-amino-1-(6-amino-5-chloropyrimidin-4-yl)-N-[1-(4-chlorophenyl)-2,2,2-trifluoroethyl]piperidine-4-carboxamide (CID 123291872) is 4-amino-1-(6-amino-5-chloropyrimidin-4-yl)-N-[1-(4-chlorophenyl)-2,2,2-trifluoroethyl]piperidine-4-carboxamide.
What is the SMILES notation for 4-amino-1-(6-amino-5-chloropyrimidin-4-yl)-N-[1-(4-chlorophenyl)-2,2,2-trifluoroethyl]piperidine-4-carboxamide?
The canonical SMILES for 4-amino-1-(6-amino-5-chloropyrimidin-4-yl)-N-[1-(4-chlorophenyl)-2,2,2-trifluoroethyl]piperidine-4-carboxamide is Nc1ncnc(N2CCC(N)(C(=O)NC(c3ccc(Cl)cc3)C(F)(F)F)CC2)c1Cl.
What is the InChIKey of 4-amino-1-(6-amino-5-chloropyrimidin-4-yl)-N-[1-(4-chlorophenyl)-2,2,2-trifluoroethyl]piperidine-4-carboxamide?
The InChIKey is BUXVRJFUHFVINR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19Cl2F3N6O/c19-11-3-1-10(2-4-11)13(18(21,22)23)28-16(30)17(25)5-7-29(8-6-17)15-12(20)14(24)26-9-27-15/h1-4,9,13H,5-8,25H2,(H,28,30)(H2,24,26,27).
What are the key properties of 4-amino-1-(6-amino-5-chloropyrimidin-4-yl)-N-[1-(4-chlorophenyl)-2,2,2-trifluoroethyl]piperidine-4-carboxamide?
4-amino-1-(6-amino-5-chloropyrimidin-4-yl)-N-[1-(4-chlorophenyl)-2,2,2-trifluoroethyl]piperidine-4-carboxamide has a molecular weight of 463.29 g/mol, XLogP of 3.08, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-(6-amino-5-chloropyrimidin-4-yl)-N-[1-(4-chlorophenyl)-2,2,2-trifluoroethyl]piperidine-4-carboxamide is sourced from PubChem (CID 123291872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).