1-[3-(2-chloro-4-pyridinyl)-2,6-naphthyridin-1-yl]-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide

C21H19ClF3N5O — CID 25020418

IUPAC1-[3-(2-chloro-4-pyridinyl)-2,6-naphthyridin-1-yl]-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide
SMILESO=C(NCC(F)(F)F)C1CCN(c2nc(-c3ccnc(Cl)c3)cc3cnccc23)CC1
InChIInChI=1S/C21H19ClF3N5O/c22-18-10-14(1-6-27-18)17-9-15-11-26-5-2-16(15)19(29-17)30-7-3-13(4-8-30)20(31)28-12-21(23,24)25/h1-2,5-6,9-11,13H,3-4,7-8,12H2,(H,28,31)
InChIKeyCIVDTDNFYILSPK-UHFFFAOYSA-N
MW449.86 g/mol
LogP4.24
Rot. Bonds4

About 1-[3-(2-chloro-4-pyridinyl)-2,6-naphthyridin-1-yl]-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide

1-[3-(2-chloro-4-pyridinyl)-2,6-naphthyridin-1-yl]-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide (PubChem CID 25020418) has the molecular formula C21H19ClF3N5O and a molecular weight of 449.86 g/mol. Its IUPAC name is 1-[3-(2-chloro-4-pyridinyl)-2,6-naphthyridin-1-yl]-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[3-(2-chloro-4-pyridinyl)-2,6-naphthyridin-1-yl]-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide
PubChem CID25020418
Molecular FormulaC21H19ClF3N5O
Molecular Weight449.86 g/mol
Exact Mass449.12
IUPAC Name1-[3-(2-chloro-4-pyridinyl)-2,6-naphthyridin-1-yl]-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide
SMILESO=C(NCC(F)(F)F)C1CCN(c2nc(-c3ccnc(Cl)c3)cc3cnccc23)CC1
InChIInChI=1S/C21H19ClF3N5O/c22-18-10-14(1-6-27-18)17-9-15-11-26-5-2-16(15)19(29-17)30-7-3-13(4-8-30)20(31)28-12-21(23,24)25/h1-2,5-6,9-11,13H,3-4,7-8,12H2,(H,28,31)
InChIKeyCIVDTDNFYILSPK-UHFFFAOYSA-N
XLogP4.24
TPSA71.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.86
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-chloro-4-pyridinyl)-2,6-naphthyridin-1-yl]-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide?
The IUPAC name of 1-[3-(2-chloro-4-pyridinyl)-2,6-naphthyridin-1-yl]-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide (CID 25020418) is 1-[3-(2-chloro-4-pyridinyl)-2,6-naphthyridin-1-yl]-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide.
What is the SMILES notation for 1-[3-(2-chloro-4-pyridinyl)-2,6-naphthyridin-1-yl]-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide?
The canonical SMILES for 1-[3-(2-chloro-4-pyridinyl)-2,6-naphthyridin-1-yl]-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide is O=C(NCC(F)(F)F)C1CCN(c2nc(-c3ccnc(Cl)c3)cc3cnccc23)CC1.
What is the InChIKey of 1-[3-(2-chloro-4-pyridinyl)-2,6-naphthyridin-1-yl]-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide?
The InChIKey is CIVDTDNFYILSPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClF3N5O/c22-18-10-14(1-6-27-18)17-9-15-11-26-5-2-16(15)19(29-17)30-7-3-13(4-8-30)20(31)28-12-21(23,24)25/h1-2,5-6,9-11,13H,3-4,7-8,12H2,(H,28,31).
What are the key properties of 1-[3-(2-chloro-4-pyridinyl)-2,6-naphthyridin-1-yl]-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide?
1-[3-(2-chloro-4-pyridinyl)-2,6-naphthyridin-1-yl]-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide has a molecular weight of 449.86 g/mol, XLogP of 4.24, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-chloro-4-pyridinyl)-2,6-naphthyridin-1-yl]-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide is sourced from PubChem (CID 25020418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).