2-N-(1-benzylpiperidin-4-yl)-3-N-tert-butyl-6-fluoro-2-N-methylpyridine-2,3-diamine

C22H31FN4 — CID 10761696

IUPAC2-N-(1-benzylpiperidin-4-yl)-3-N-tert-butyl-6-fluoro-2-N-methylpyridine-2,3-diamine
SMILESCN(c1nc(F)ccc1NC(C)(C)C)C1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C22H31FN4/c1-22(2,3)25-19-10-11-20(23)24-21(19)26(4)18-12-14-27(15-13-18)16-17-8-6-5-7-9-17/h5-11,18,25H,12-16H2,1-4H3
InChIKeyXSPMJUSSBHAJGM-UHFFFAOYSA-N
MW370.52 g/mol
LogP4.53
Rot. Bonds5

About 2-N-(1-benzylpiperidin-4-yl)-3-N-tert-butyl-6-fluoro-2-N-methylpyridine-2,3-diamine

2-N-(1-benzylpiperidin-4-yl)-3-N-tert-butyl-6-fluoro-2-N-methylpyridine-2,3-diamine (PubChem CID 10761696) has the molecular formula C22H31FN4 and a molecular weight of 370.52 g/mol. Its IUPAC name is 2-N-(1-benzylpiperidin-4-yl)-3-N-tert-butyl-6-fluoro-2-N-methylpyridine-2,3-diamine.

Molecular Properties

Compound Name2-N-(1-benzylpiperidin-4-yl)-3-N-tert-butyl-6-fluoro-2-N-methylpyridine-2,3-diamine
PubChem CID10761696
Molecular FormulaC22H31FN4
Molecular Weight370.52 g/mol
Exact Mass370.25
IUPAC Name2-N-(1-benzylpiperidin-4-yl)-3-N-tert-butyl-6-fluoro-2-N-methylpyridine-2,3-diamine
SMILESCN(c1nc(F)ccc1NC(C)(C)C)C1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C22H31FN4/c1-22(2,3)25-19-10-11-20(23)24-21(19)26(4)18-12-14-27(15-13-18)16-17-8-6-5-7-9-17/h5-11,18,25H,12-16H2,1-4H3
InChIKeyXSPMJUSSBHAJGM-UHFFFAOYSA-N
XLogP4.53
TPSA31.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.52
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 2-N-(1-benzylpiperidin-4-yl)-3-N-tert-butyl-6-fluoro-2-N-methylpyridine-2,3-diamine?
The IUPAC name of 2-N-(1-benzylpiperidin-4-yl)-3-N-tert-butyl-6-fluoro-2-N-methylpyridine-2,3-diamine (CID 10761696) is 2-N-(1-benzylpiperidin-4-yl)-3-N-tert-butyl-6-fluoro-2-N-methylpyridine-2,3-diamine.
What is the SMILES notation for 2-N-(1-benzylpiperidin-4-yl)-3-N-tert-butyl-6-fluoro-2-N-methylpyridine-2,3-diamine?
The canonical SMILES for 2-N-(1-benzylpiperidin-4-yl)-3-N-tert-butyl-6-fluoro-2-N-methylpyridine-2,3-diamine is CN(c1nc(F)ccc1NC(C)(C)C)C1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 2-N-(1-benzylpiperidin-4-yl)-3-N-tert-butyl-6-fluoro-2-N-methylpyridine-2,3-diamine?
The InChIKey is XSPMJUSSBHAJGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31FN4/c1-22(2,3)25-19-10-11-20(23)24-21(19)26(4)18-12-14-27(15-13-18)16-17-8-6-5-7-9-17/h5-11,18,25H,12-16H2,1-4H3.
What are the key properties of 2-N-(1-benzylpiperidin-4-yl)-3-N-tert-butyl-6-fluoro-2-N-methylpyridine-2,3-diamine?
2-N-(1-benzylpiperidin-4-yl)-3-N-tert-butyl-6-fluoro-2-N-methylpyridine-2,3-diamine has a molecular weight of 370.52 g/mol, XLogP of 4.53, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(1-benzylpiperidin-4-yl)-3-N-tert-butyl-6-fluoro-2-N-methylpyridine-2,3-diamine is sourced from PubChem (CID 10761696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).