6-chloro-N-[5-[4-(4-cyanophenyl)-4-fluoropiperidine-1-carbonyl]-2-ethyl-4-methylphenyl]pyridine-3-carboxamide

C28H26ClFN4O2 — CID 121276337

IUPAC6-chloro-N-[5-[4-(4-cyanophenyl)-4-fluoropiperidine-1-carbonyl]-2-ethyl-4-methylphenyl]pyridine-3-carboxamide
SMILESCCc1cc(C)c(C(=O)N2CCC(F)(c3ccc(C#N)cc3)CC2)cc1NC(=O)c1ccc(Cl)nc1
InChIInChI=1S/C28H26ClFN4O2/c1-3-20-14-18(2)23(15-24(20)33-26(35)21-6-9-25(29)32-17-21)27(36)34-12-10-28(30,11-13-34)22-7-4-19(16-31)5-8-22/h4-9,14-15,17H,3,10-13H2,1-2H3,(H,33,35)
InChIKeyLQOJDRMXWWMHIN-UHFFFAOYSA-N
MW504.99 g/mol
LogP5.83
Rot. Bonds5

About 6-chloro-N-[5-[4-(4-cyanophenyl)-4-fluoropiperidine-1-carbonyl]-2-ethyl-4-methylphenyl]pyridine-3-carboxamide

6-chloro-N-[5-[4-(4-cyanophenyl)-4-fluoropiperidine-1-carbonyl]-2-ethyl-4-methylphenyl]pyridine-3-carboxamide (PubChem CID 121276337) has the molecular formula C28H26ClFN4O2 and a molecular weight of 504.99 g/mol. Its IUPAC name is 6-chloro-N-[5-[4-(4-cyanophenyl)-4-fluoropiperidine-1-carbonyl]-2-ethyl-4-methylphenyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name6-chloro-N-[5-[4-(4-cyanophenyl)-4-fluoropiperidine-1-carbonyl]-2-ethyl-4-methylphenyl]pyridine-3-carboxamide
PubChem CID121276337
Molecular FormulaC28H26ClFN4O2
Molecular Weight504.99 g/mol
Exact Mass504.17
IUPAC Name6-chloro-N-[5-[4-(4-cyanophenyl)-4-fluoropiperidine-1-carbonyl]-2-ethyl-4-methylphenyl]pyridine-3-carboxamide
SMILESCCc1cc(C)c(C(=O)N2CCC(F)(c3ccc(C#N)cc3)CC2)cc1NC(=O)c1ccc(Cl)nc1
InChIInChI=1S/C28H26ClFN4O2/c1-3-20-14-18(2)23(15-24(20)33-26(35)21-6-9-25(29)32-17-21)27(36)34-12-10-28(30,11-13-34)22-7-4-19(16-31)5-8-22/h4-9,14-15,17H,3,10-13H2,1-2H3,(H,33,35)
InChIKeyLQOJDRMXWWMHIN-UHFFFAOYSA-N
XLogP5.83
TPSA86.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.99
LogP ≤ 55.83
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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Related Compounds

azetidine;6-(azetidin-1-yl)-N-[5-[4-(4-cyanophenyl)-4-fluoropiperidine-1-carbonyl]-2,4-dimethylphenyl]pyridine-3-carboxamide;6-chloro-N-[5-[4-(4-cyanophenyl)-4-fluoropiperidine-1-carbonyl]-2,4-dimethylphenyl]pyridine-3-carboxamide;hydrochloride
CID 159701231
N-[5-[4-(5-cyano-2-pyridinyl)-4-fluoropiperidine-1-carbonyl]-2-ethyl-4-methylphenyl]-6-morpholin-2-ylpyridine-3-carboxamide
CID 175395267
2-(azetidin-1-yl)-N-[5-[4-(4-cyanophenyl)-4-fluoropiperidine-1-carbonyl]-2-methylphenyl]pyrimidine-5-carboxamide
CID 70872231
6-(azetidin-1-yl)-N-[5-[4-(5-cyano-2-pyridinyl)-4-fluoropiperidine-1-carbonyl]-2,4-dimethylphenyl]pyridine-3-carboxamide
CID 129101603
6-chloro-N-(5-cyano-2-methylphenyl)pyridine-3-carboxamide
CID 47475855
N-[5-[4-(4-cyanophenyl)-4-fluoropiperidine-1-carbonyl]-2-fluorophenyl]pyridine-3-carboxamide
CID 140783956
oxolan-3-yl N-[5-[4-(4-cyanophenyl)-4-fluoropiperidine-1-carbonyl]-2,4-dimethylphenyl]carbamate
CID 77466261
5-amino-2-ethyl-4-methylbenzoic acid;4-[1-(5-amino-2-ethyl-4-methylbenzoyl)-4-fluoropiperidin-4-yl]benzonitrile;4-(4-fluoropiperidin-4-yl)benzonitrile;methane
CID 161393599
N-[5-[4-(4-cyanophenyl)-4-fluoropiperidin-1-yl]-2,4-dimethylphenyl]-6-[2-methoxyethyl(methyl)amino]pyridine-3-carboxamide
CID 130216613
4-[1-[2,4-dimethyl-5-[6-[methyl(propan-2-yl)amino]-3-pyridinyl]benzoyl]-4-fluoropiperidin-4-yl]benzonitrile
CID 134513259
6-(azetidin-1-yl)-N-[2-chloro-5-[4-(5-cyano-2-pyridinyl)-4-fluoropiperidine-1-carbonyl]phenyl]pyridine-3-carboxamide
CID 175663916
4-[1-[5-(2-butyl-1H-imidazol-5-yl)-4-cyclobutyl-2-methylbenzoyl]-4-fluoropiperidin-4-yl]benzonitrile
CID 134513333

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[5-[4-(4-cyanophenyl)-4-fluoropiperidine-1-carbonyl]-2-ethyl-4-methylphenyl]pyridine-3-carboxamide?
The IUPAC name of 6-chloro-N-[5-[4-(4-cyanophenyl)-4-fluoropiperidine-1-carbonyl]-2-ethyl-4-methylphenyl]pyridine-3-carboxamide (CID 121276337) is 6-chloro-N-[5-[4-(4-cyanophenyl)-4-fluoropiperidine-1-carbonyl]-2-ethyl-4-methylphenyl]pyridine-3-carboxamide.
What is the SMILES notation for 6-chloro-N-[5-[4-(4-cyanophenyl)-4-fluoropiperidine-1-carbonyl]-2-ethyl-4-methylphenyl]pyridine-3-carboxamide?
The canonical SMILES for 6-chloro-N-[5-[4-(4-cyanophenyl)-4-fluoropiperidine-1-carbonyl]-2-ethyl-4-methylphenyl]pyridine-3-carboxamide is CCc1cc(C)c(C(=O)N2CCC(F)(c3ccc(C#N)cc3)CC2)cc1NC(=O)c1ccc(Cl)nc1.
What is the InChIKey of 6-chloro-N-[5-[4-(4-cyanophenyl)-4-fluoropiperidine-1-carbonyl]-2-ethyl-4-methylphenyl]pyridine-3-carboxamide?
The InChIKey is LQOJDRMXWWMHIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26ClFN4O2/c1-3-20-14-18(2)23(15-24(20)33-26(35)21-6-9-25(29)32-17-21)27(36)34-12-10-28(30,11-13-34)22-7-4-19(16-31)5-8-22/h4-9,14-15,17H,3,10-13H2,1-2H3,(H,33,35).
What are the key properties of 6-chloro-N-[5-[4-(4-cyanophenyl)-4-fluoropiperidine-1-carbonyl]-2-ethyl-4-methylphenyl]pyridine-3-carboxamide?
6-chloro-N-[5-[4-(4-cyanophenyl)-4-fluoropiperidine-1-carbonyl]-2-ethyl-4-methylphenyl]pyridine-3-carboxamide has a molecular weight of 504.99 g/mol, XLogP of 5.83, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[5-[4-(4-cyanophenyl)-4-fluoropiperidine-1-carbonyl]-2-ethyl-4-methylphenyl]pyridine-3-carboxamide is sourced from PubChem (CID 121276337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).