N-[5-(benzylamino)-4,4-difluoro-5-oxopentyl]-2-chloropyridine-3-carboxamide

C18H18ClF2N3O2 — CID 134849892

IUPACN-[5-(benzylamino)-4,4-difluoro-5-oxopentyl]-2-chloropyridine-3-carboxamide
SMILESO=C(NCCCC(F)(F)C(=O)NCc1ccccc1)c1cccnc1Cl
InChIInChI=1S/C18H18ClF2N3O2/c19-15-14(8-4-10-22-15)16(25)23-11-5-9-18(20,21)17(26)24-12-13-6-2-1-3-7-13/h1-4,6-8,10H,5,9,11-12H2,(H,23,25)(H,24,26)
InChIKeyKOAFKITZFODBIR-UHFFFAOYSA-N
MW381.81 g/mol
LogP3.20
Rot. Bonds8

About N-[5-(benzylamino)-4,4-difluoro-5-oxopentyl]-2-chloropyridine-3-carboxamide

N-[5-(benzylamino)-4,4-difluoro-5-oxopentyl]-2-chloropyridine-3-carboxamide (PubChem CID 134849892) has the molecular formula C18H18ClF2N3O2 and a molecular weight of 381.81 g/mol. Its IUPAC name is N-[5-(benzylamino)-4,4-difluoro-5-oxopentyl]-2-chloropyridine-3-carboxamide.

Molecular Properties

Compound NameN-[5-(benzylamino)-4,4-difluoro-5-oxopentyl]-2-chloropyridine-3-carboxamide
PubChem CID134849892
Molecular FormulaC18H18ClF2N3O2
Molecular Weight381.81 g/mol
Exact Mass381.11
IUPAC NameN-[5-(benzylamino)-4,4-difluoro-5-oxopentyl]-2-chloropyridine-3-carboxamide
SMILESO=C(NCCCC(F)(F)C(=O)NCc1ccccc1)c1cccnc1Cl
InChIInChI=1S/C18H18ClF2N3O2/c19-15-14(8-4-10-22-15)16(25)23-11-5-9-18(20,21)17(26)24-12-13-6-2-1-3-7-13/h1-4,6-8,10H,5,9,11-12H2,(H,23,25)(H,24,26)
InChIKeyKOAFKITZFODBIR-UHFFFAOYSA-N
XLogP3.20
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.81
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[5-(benzylamino)-4,4-difluoro-5-oxopentyl]-2-chloropyridine-3-carboxamide?
The IUPAC name of N-[5-(benzylamino)-4,4-difluoro-5-oxopentyl]-2-chloropyridine-3-carboxamide (CID 134849892) is N-[5-(benzylamino)-4,4-difluoro-5-oxopentyl]-2-chloropyridine-3-carboxamide.
What is the SMILES notation for N-[5-(benzylamino)-4,4-difluoro-5-oxopentyl]-2-chloropyridine-3-carboxamide?
The canonical SMILES for N-[5-(benzylamino)-4,4-difluoro-5-oxopentyl]-2-chloropyridine-3-carboxamide is O=C(NCCCC(F)(F)C(=O)NCc1ccccc1)c1cccnc1Cl.
What is the InChIKey of N-[5-(benzylamino)-4,4-difluoro-5-oxopentyl]-2-chloropyridine-3-carboxamide?
The InChIKey is KOAFKITZFODBIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClF2N3O2/c19-15-14(8-4-10-22-15)16(25)23-11-5-9-18(20,21)17(26)24-12-13-6-2-1-3-7-13/h1-4,6-8,10H,5,9,11-12H2,(H,23,25)(H,24,26).
What are the key properties of N-[5-(benzylamino)-4,4-difluoro-5-oxopentyl]-2-chloropyridine-3-carboxamide?
N-[5-(benzylamino)-4,4-difluoro-5-oxopentyl]-2-chloropyridine-3-carboxamide has a molecular weight of 381.81 g/mol, XLogP of 3.20, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(benzylamino)-4,4-difluoro-5-oxopentyl]-2-chloropyridine-3-carboxamide is sourced from PubChem (CID 134849892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).