(3S)-3-N-(4-chloro-3-fluorophenyl)-1-N-ethylpiperidine-1,3-dicarboxamide;nickel

C15H18ClFN3NiO2- — CID 153400238

IUPAC(3S)-3-N-(4-chloro-3-fluorophenyl)-1-N-ethylpiperidine-1,3-dicarboxamide;nickel
SMILES[CH2-]CNC(=O)N1CCC[C@H](C(=O)Nc2ccc(Cl)c(F)c2)C1.[Ni]
InChIInChI=1S/C15H18ClFN3O2.Ni/c1-2-18-15(22)20-7-3-4-10(9-20)14(21)19-11-5-6-12(16)13(17)8-11;/h5-6,8,10H,1-4,7,9H2,(H,18,22)(H,19,21);/q-1;/t10-;/m0./s1
InChIKeyDLYAXVIRZAJKDB-PPHPATTJSA-N
MW385.47 g/mol
LogP2.67
Rot. Bonds3

About (3S)-3-N-(4-chloro-3-fluorophenyl)-1-N-ethylpiperidine-1,3-dicarboxamide;nickel

(3S)-3-N-(4-chloro-3-fluorophenyl)-1-N-ethylpiperidine-1,3-dicarboxamide;nickel (PubChem CID 153400238) has the molecular formula C15H18ClFN3NiO2- and a molecular weight of 385.47 g/mol. Its IUPAC name is (3S)-3-N-(4-chloro-3-fluorophenyl)-1-N-ethylpiperidine-1,3-dicarboxamide;nickel.

Molecular Properties

Compound Name(3S)-3-N-(4-chloro-3-fluorophenyl)-1-N-ethylpiperidine-1,3-dicarboxamide;nickel
PubChem CID153400238
Molecular FormulaC15H18ClFN3NiO2-
Molecular Weight385.47 g/mol
Exact Mass384.04
IUPAC Name(3S)-3-N-(4-chloro-3-fluorophenyl)-1-N-ethylpiperidine-1,3-dicarboxamide;nickel
SMILES[CH2-]CNC(=O)N1CCC[C@H](C(=O)Nc2ccc(Cl)c(F)c2)C1.[Ni]
InChIInChI=1S/C15H18ClFN3O2.Ni/c1-2-18-15(22)20-7-3-4-10(9-20)14(21)19-11-5-6-12(16)13(17)8-11;/h5-6,8,10H,1-4,7,9H2,(H,18,22)(H,19,21);/q-1;/t10-;/m0./s1
InChIKeyDLYAXVIRZAJKDB-PPHPATTJSA-N
XLogP2.67
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.47
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

ethyl (3S)-3-[(4-chloro-3-fluorophenyl)carbamoyl]piperidine-1-carboxylate;nickel
CID 153400255
(3S)-3-N-(4-chloro-3-fluorophenyl)-1-N-methylpiperidine-1,3-dicarboxamide
CID 166027295
(3R)-N-(4-chloro-3-fluorophenyl)-1-(cyclopropanecarbonyl)piperidine-3-carboxamide
CID 94207901
(3S)-3-N-(4-chloro-3-fluorophenyl)-1-N-ethylpiperidine-1,3-dicarboxamide;methane;(4-nitrophenyl) (3S)-3-[(4-chloro-3-fluorophenyl)carbamoyl]piperidine-1-carboxylate
CID 167544804
N-(4-chloro-3-fluorophenyl)cyclopropanecarboxamide
CID 60776243
(3S)-N-(4-chloro-3-fluorophenyl)-1-[4-[2-(diaminomethylideneamino)ethyl]piperazine-1-carbonyl]piperidine-3-carboxamide
CID 172908702
(3S)-3-N-(3,4-dichlorophenyl)-1-N-propan-2-ylpiperidine-1,3-dicarboxamide
CID 51941064
2-[2-fluoro-4-[[1-(pyrrolidine-1-carbonyl)piperidine-3-carbonyl]amino]phenyl]acetic acid
CID 122110171
chloro acetate;(3S)-N-(4-chloro-3-fluorophenyl)piperidine-3-carboxamide;methane;methyl (3S)-3-[(4-chloro-3-fluorophenyl)carbamoyl]piperidine-1-carboxylate
CID 167622055
(3R)-3-N-(3,4-dichlorophenyl)-1-N,1-N-dimethylpiperidine-1,3-dicarboxamide
CID 94161112
(3S)-3-N-(4-chloro-3-fluorophenyl)-1-N,1-N-dimethylpiperidine-1,3-dicarboxamide;(3S)-3-N-(4-chloro-3-fluorophenyl)-1-N-ethyl-1-N-methylpiperidine-1,3-dicarboxamide;(3S)-3-N-(4-chloro-3-fluorophenyl)-1-N-ethylpiperidine-1,3-dicarboxamide;(3S)-3-N-(4-chloro-3-fluorophenyl)-1-N-propylpiperidine-1,3-dicarboxamide;(3S)-3-N-(3-fluoro-4-methylphenyl)-1-N-(2-methylpropyl)piperidine-1,3-dicarboxamide
CID 167677135
N-(3,4-difluorophenyl)-1-methylpiperidine-3-carboxamide
CID 110865367

Frequently Asked Questions

What is the IUPAC name of (3S)-3-N-(4-chloro-3-fluorophenyl)-1-N-ethylpiperidine-1,3-dicarboxamide;nickel?
The IUPAC name of (3S)-3-N-(4-chloro-3-fluorophenyl)-1-N-ethylpiperidine-1,3-dicarboxamide;nickel (CID 153400238) is (3S)-3-N-(4-chloro-3-fluorophenyl)-1-N-ethylpiperidine-1,3-dicarboxamide;nickel.
What is the SMILES notation for (3S)-3-N-(4-chloro-3-fluorophenyl)-1-N-ethylpiperidine-1,3-dicarboxamide;nickel?
The canonical SMILES for (3S)-3-N-(4-chloro-3-fluorophenyl)-1-N-ethylpiperidine-1,3-dicarboxamide;nickel is [CH2-]CNC(=O)N1CCC[C@H](C(=O)Nc2ccc(Cl)c(F)c2)C1.[Ni].
What is the InChIKey of (3S)-3-N-(4-chloro-3-fluorophenyl)-1-N-ethylpiperidine-1,3-dicarboxamide;nickel?
The InChIKey is DLYAXVIRZAJKDB-PPHPATTJSA-N. The full InChI is InChI=1S/C15H18ClFN3O2.Ni/c1-2-18-15(22)20-7-3-4-10(9-20)14(21)19-11-5-6-12(16)13(17)8-11;/h5-6,8,10H,1-4,7,9H2,(H,18,22)(H,19,21);/q-1;/t10-;/m0./s1.
What are the key properties of (3S)-3-N-(4-chloro-3-fluorophenyl)-1-N-ethylpiperidine-1,3-dicarboxamide;nickel?
(3S)-3-N-(4-chloro-3-fluorophenyl)-1-N-ethylpiperidine-1,3-dicarboxamide;nickel has a molecular weight of 385.47 g/mol, XLogP of 2.67, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-N-(4-chloro-3-fluorophenyl)-1-N-ethylpiperidine-1,3-dicarboxamide;nickel is sourced from PubChem (CID 153400238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).