N-[(2-chlorophenyl)methyl]-4-(2-fluoro-4-pyridinyl)piperazine-1-carboxamide

C17H18ClFN4O — CID 174195371

IUPACN-[(2-chlorophenyl)methyl]-4-(2-fluoro-4-pyridinyl)piperazine-1-carboxamide
SMILESO=C(NCc1ccccc1Cl)N1CCN(c2ccnc(F)c2)CC1
InChIInChI=1S/C17H18ClFN4O/c18-15-4-2-1-3-13(15)12-21-17(24)23-9-7-22(8-10-23)14-5-6-20-16(19)11-14/h1-6,11H,7-10,12H2,(H,21,24)
InChIKeyZMCAVEULDBBRRV-UHFFFAOYSA-N
MW348.81 g/mol
LogP2.91
Rot. Bonds3

About N-[(2-chlorophenyl)methyl]-4-(2-fluoro-4-pyridinyl)piperazine-1-carboxamide

N-[(2-chlorophenyl)methyl]-4-(2-fluoro-4-pyridinyl)piperazine-1-carboxamide (PubChem CID 174195371) has the molecular formula C17H18ClFN4O and a molecular weight of 348.81 g/mol. Its IUPAC name is N-[(2-chlorophenyl)methyl]-4-(2-fluoro-4-pyridinyl)piperazine-1-carboxamide.

Molecular Properties

Compound NameN-[(2-chlorophenyl)methyl]-4-(2-fluoro-4-pyridinyl)piperazine-1-carboxamide
PubChem CID174195371
Molecular FormulaC17H18ClFN4O
Molecular Weight348.81 g/mol
Exact Mass348.12
IUPAC NameN-[(2-chlorophenyl)methyl]-4-(2-fluoro-4-pyridinyl)piperazine-1-carboxamide
SMILESO=C(NCc1ccccc1Cl)N1CCN(c2ccnc(F)c2)CC1
InChIInChI=1S/C17H18ClFN4O/c18-15-4-2-1-3-13(15)12-21-17(24)23-9-7-22(8-10-23)14-5-6-20-16(19)11-14/h1-6,11H,7-10,12H2,(H,21,24)
InChIKeyZMCAVEULDBBRRV-UHFFFAOYSA-N
XLogP2.91
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.81
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(2-chlorophenyl)ethyl]-4-pyridin-4-ylpiperazine-1-carboxamide
CID 60595878
4-(2,6-dimethyl-4-pyridinyl)-N-[(2-fluorophenyl)methyl]piperazine-1-carboxamide
CID 119069802
4-(3,4-dichlorophenyl)-N-[(2,4-dichlorophenyl)methyl]piperazine-1-carboxamide
CID 3782223
N-[(2-chlorophenyl)methyl]-4-[2-(2-fluorophenyl)ethyl]piperazine-1-carboxamide
CID 113107783
N-[(2-chlorophenyl)methyl]-4-(2,4-dimethylphenyl)piperazine-1-carboxamide
CID 113107799
N-[(2,4-dichlorophenyl)methyl]-4-(2-fluorophenyl)piperazine-1-carboxamide
CID 4987887
N-[(2-fluorophenyl)methyl]-4-pyridin-2-ylpiperazine-1-carboxamide
CID 51274238
4-(3-chlorophenyl)-N-[(2-methoxyphenyl)methyl]piperazine-1-carboxamide
CID 27133567
4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-[(2-fluorophenyl)methyl]piperazine-1-carboxamide
CID 27534821
N-[(2-chlorophenyl)methyl]-4-(hydroxymethyl)piperidine-1-carboxamide
CID 110894603
ethyl 4-(2-fluoro-4-pyridinyl)piperazine-1-carboxylate
CID 114011876
N-[(2-chlorophenyl)methyl]-4-[6-(4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide
CID 160909800

Frequently Asked Questions

What is the IUPAC name of N-[(2-chlorophenyl)methyl]-4-(2-fluoro-4-pyridinyl)piperazine-1-carboxamide?
The IUPAC name of N-[(2-chlorophenyl)methyl]-4-(2-fluoro-4-pyridinyl)piperazine-1-carboxamide (CID 174195371) is N-[(2-chlorophenyl)methyl]-4-(2-fluoro-4-pyridinyl)piperazine-1-carboxamide.
What is the SMILES notation for N-[(2-chlorophenyl)methyl]-4-(2-fluoro-4-pyridinyl)piperazine-1-carboxamide?
The canonical SMILES for N-[(2-chlorophenyl)methyl]-4-(2-fluoro-4-pyridinyl)piperazine-1-carboxamide is O=C(NCc1ccccc1Cl)N1CCN(c2ccnc(F)c2)CC1.
What is the InChIKey of N-[(2-chlorophenyl)methyl]-4-(2-fluoro-4-pyridinyl)piperazine-1-carboxamide?
The InChIKey is ZMCAVEULDBBRRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClFN4O/c18-15-4-2-1-3-13(15)12-21-17(24)23-9-7-22(8-10-23)14-5-6-20-16(19)11-14/h1-6,11H,7-10,12H2,(H,21,24).
What are the key properties of N-[(2-chlorophenyl)methyl]-4-(2-fluoro-4-pyridinyl)piperazine-1-carboxamide?
N-[(2-chlorophenyl)methyl]-4-(2-fluoro-4-pyridinyl)piperazine-1-carboxamide has a molecular weight of 348.81 g/mol, XLogP of 2.91, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chlorophenyl)methyl]-4-(2-fluoro-4-pyridinyl)piperazine-1-carboxamide is sourced from PubChem (CID 174195371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).