6-[4-[3-[(2-amino-2-phenylacetyl)-methylamino]propyl]piperidin-1-yl]-2-chloro-N,N-dimethylpyridine-3-carboxamide;fluoroform

C26H35ClF3N5O2 — CID 142321325

IUPAC6-[4-[3-[(2-amino-2-phenylacetyl)-methylamino]propyl]piperidin-1-yl]-2-chloro-N,N-dimethylpyridine-3-carboxamide;fluoroform
SMILESCN(C)C(=O)c1ccc(N2CCC(CCCN(C)C(=O)C(N)c3ccccc3)CC2)nc1Cl.FC(F)F
InChIInChI=1S/C25H34ClN5O2.CHF3/c1-29(2)24(32)20-11-12-21(28-23(20)26)31-16-13-18(14-17-31)8-7-15-30(3)25(33)22(27)19-9-5-4-6-10-19;2-1(3)4/h4-6,9-12,18,22H,7-8,13-17,27H2,1-3H3;1H
InChIKeyAAHBLMYPXMKOBQ-UHFFFAOYSA-N
MW542.05 g/mol
LogP4.77
Rot. Bonds8

About 6-[4-[3-[(2-amino-2-phenylacetyl)-methylamino]propyl]piperidin-1-yl]-2-chloro-N,N-dimethylpyridine-3-carboxamide;fluoroform

6-[4-[3-[(2-amino-2-phenylacetyl)-methylamino]propyl]piperidin-1-yl]-2-chloro-N,N-dimethylpyridine-3-carboxamide;fluoroform (PubChem CID 142321325) has the molecular formula C26H35ClF3N5O2 and a molecular weight of 542.05 g/mol. Its IUPAC name is 6-[4-[3-[(2-amino-2-phenylacetyl)-methylamino]propyl]piperidin-1-yl]-2-chloro-N,N-dimethylpyridine-3-carboxamide;fluoroform.

Molecular Properties

Compound Name6-[4-[3-[(2-amino-2-phenylacetyl)-methylamino]propyl]piperidin-1-yl]-2-chloro-N,N-dimethylpyridine-3-carboxamide;fluoroform
PubChem CID142321325
Molecular FormulaC26H35ClF3N5O2
Molecular Weight542.05 g/mol
Exact Mass541.24
IUPAC Name6-[4-[3-[(2-amino-2-phenylacetyl)-methylamino]propyl]piperidin-1-yl]-2-chloro-N,N-dimethylpyridine-3-carboxamide;fluoroform
SMILESCN(C)C(=O)c1ccc(N2CCC(CCCN(C)C(=O)C(N)c3ccccc3)CC2)nc1Cl.FC(F)F
InChIInChI=1S/C25H34ClN5O2.CHF3/c1-29(2)24(32)20-11-12-21(28-23(20)26)31-16-13-18(14-17-31)8-7-15-30(3)25(33)22(27)19-9-5-4-6-10-19;2-1(3)4/h4-6,9-12,18,22H,7-8,13-17,27H2,1-3H3;1H
InChIKeyAAHBLMYPXMKOBQ-UHFFFAOYSA-N
XLogP4.77
TPSA82.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.05
LogP ≤ 54.77
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 6-[4-[3-[(2-amino-2-phenylacetyl)-methylamino]propyl]piperidin-1-yl]-2-chloro-N,N-dimethylpyridine-3-carboxamide;fluoroform?
The IUPAC name of 6-[4-[3-[(2-amino-2-phenylacetyl)-methylamino]propyl]piperidin-1-yl]-2-chloro-N,N-dimethylpyridine-3-carboxamide;fluoroform (CID 142321325) is 6-[4-[3-[(2-amino-2-phenylacetyl)-methylamino]propyl]piperidin-1-yl]-2-chloro-N,N-dimethylpyridine-3-carboxamide;fluoroform.
What is the SMILES notation for 6-[4-[3-[(2-amino-2-phenylacetyl)-methylamino]propyl]piperidin-1-yl]-2-chloro-N,N-dimethylpyridine-3-carboxamide;fluoroform?
The canonical SMILES for 6-[4-[3-[(2-amino-2-phenylacetyl)-methylamino]propyl]piperidin-1-yl]-2-chloro-N,N-dimethylpyridine-3-carboxamide;fluoroform is CN(C)C(=O)c1ccc(N2CCC(CCCN(C)C(=O)C(N)c3ccccc3)CC2)nc1Cl.FC(F)F.
What is the InChIKey of 6-[4-[3-[(2-amino-2-phenylacetyl)-methylamino]propyl]piperidin-1-yl]-2-chloro-N,N-dimethylpyridine-3-carboxamide;fluoroform?
The InChIKey is AAHBLMYPXMKOBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34ClN5O2.CHF3/c1-29(2)24(32)20-11-12-21(28-23(20)26)31-16-13-18(14-17-31)8-7-15-30(3)25(33)22(27)19-9-5-4-6-10-19;2-1(3)4/h4-6,9-12,18,22H,7-8,13-17,27H2,1-3H3;1H.
What are the key properties of 6-[4-[3-[(2-amino-2-phenylacetyl)-methylamino]propyl]piperidin-1-yl]-2-chloro-N,N-dimethylpyridine-3-carboxamide;fluoroform?
6-[4-[3-[(2-amino-2-phenylacetyl)-methylamino]propyl]piperidin-1-yl]-2-chloro-N,N-dimethylpyridine-3-carboxamide;fluoroform has a molecular weight of 542.05 g/mol, XLogP of 4.77, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[3-[(2-amino-2-phenylacetyl)-methylamino]propyl]piperidin-1-yl]-2-chloro-N,N-dimethylpyridine-3-carboxamide;fluoroform is sourced from PubChem (CID 142321325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).