N-[4-chloro-2-[[(E)-(3-fluorophenyl)methylideneamino]carbamoyl]phenyl]pyridine-3-carboxamide

C20H14ClFN4O2 — CID 23107976

IUPACN-[4-chloro-2-[[(E)-(3-fluorophenyl)methylideneamino]carbamoyl]phenyl]pyridine-3-carboxamide
SMILESO=C(Nc1ccc(Cl)cc1C(=O)N/N=C/c1cccc(F)c1)c1cccnc1
InChIInChI=1S/C20H14ClFN4O2/c21-15-6-7-18(25-19(27)14-4-2-8-23-12-14)17(10-15)20(28)26-24-11-13-3-1-5-16(22)9-13/h1-12H,(H,25,27)(H,26,28)/b24-11+
InChIKeyRLGFXNFPZKPHGB-BHGWPJFGSA-N
MW396.81 g/mol
LogP3.89
Rot. Bonds5

About N-[4-chloro-2-[[(E)-(3-fluorophenyl)methylideneamino]carbamoyl]phenyl]pyridine-3-carboxamide

N-[4-chloro-2-[[(E)-(3-fluorophenyl)methylideneamino]carbamoyl]phenyl]pyridine-3-carboxamide (PubChem CID 23107976) has the molecular formula C20H14ClFN4O2 and a molecular weight of 396.81 g/mol. Its IUPAC name is N-[4-chloro-2-[[(E)-(3-fluorophenyl)methylideneamino]carbamoyl]phenyl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[4-chloro-2-[[(E)-(3-fluorophenyl)methylideneamino]carbamoyl]phenyl]pyridine-3-carboxamide
PubChem CID23107976
Molecular FormulaC20H14ClFN4O2
Molecular Weight396.81 g/mol
Exact Mass396.08
IUPAC NameN-[4-chloro-2-[[(E)-(3-fluorophenyl)methylideneamino]carbamoyl]phenyl]pyridine-3-carboxamide
SMILESO=C(Nc1ccc(Cl)cc1C(=O)N/N=C/c1cccc(F)c1)c1cccnc1
InChIInChI=1S/C20H14ClFN4O2/c21-15-6-7-18(25-19(27)14-4-2-8-23-12-14)17(10-15)20(28)26-24-11-13-3-1-5-16(22)9-13/h1-12H,(H,25,27)(H,26,28)/b24-11+
InChIKeyRLGFXNFPZKPHGB-BHGWPJFGSA-N
XLogP3.89
TPSA83.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.81
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[2-[[(E)-(3-fluorophenyl)methylideneamino]carbamoyl]phenyl]pyridine-3-carboxamide
CID 23107653
N-[4-chloro-2-[[(3-fluorophenyl)methylideneamino]carbamoyl]phenyl]quinoxaline-2-carboxamide
CID 66638011
5-chloro-2-[[3-[[3-[[3-[[4-chloro-2-[[(E)-(3-fluorophenyl)methylideneamino]carbamoyl]phenyl]carbamoyl]phenyl]methyl-methylamino]propyl-methylamino]methyl]benzoyl]amino]-N-[(E)-(3-fluorophenyl)methylideneamino]benzamide
CID 23107569
N-[2-[[(3-fluorophenyl)methylideneamino]carbamoyl]phenyl]pyridine-4-carboxamide
CID 66637933
N-[[3-[(pyridine-3-carbonylhydrazinylidene)methyl]phenyl]methylideneamino]pyridine-3-carboxamide
CID 1379516
2-[(4-fluorobenzoyl)amino]-N-[(E)-(3-fluorophenyl)methylideneamino]benzamide
CID 23108146
2-[(2-fluorobenzoyl)amino]-N-[(E)-(3-fluorophenyl)methylideneamino]benzamide
CID 23107914
N-[4-chloro-2-[[(E)-1-(4-methylphenyl)ethylideneamino]carbamoyl]phenyl]pyridine-3-carboxamide
CID 58712775
N-[3-[(5-chloro-2-fluorobenzoyl)amino]phenyl]pyridine-3-carboxamide
CID 39188175
N-[(Z)-[4-(4-chlorophenyl)sulfanylphenyl]methylideneamino]pyridine-3-carboxamide
CID 126111355
N-[(E)-(3-fluorophenyl)methylideneamino]-2-[(4-methoxybenzoyl)amino]benzamide
CID 23107609
5-chloro-2-[[3-[[2-(diethylamino)ethyl-methylamino]methyl]benzoyl]amino]-N-[(E)-(3-hydroxyphenyl)methylideneamino]benzamide
CID 23107530

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-2-[[(E)-(3-fluorophenyl)methylideneamino]carbamoyl]phenyl]pyridine-3-carboxamide?
The IUPAC name of N-[4-chloro-2-[[(E)-(3-fluorophenyl)methylideneamino]carbamoyl]phenyl]pyridine-3-carboxamide (CID 23107976) is N-[4-chloro-2-[[(E)-(3-fluorophenyl)methylideneamino]carbamoyl]phenyl]pyridine-3-carboxamide.
What is the SMILES notation for N-[4-chloro-2-[[(E)-(3-fluorophenyl)methylideneamino]carbamoyl]phenyl]pyridine-3-carboxamide?
The canonical SMILES for N-[4-chloro-2-[[(E)-(3-fluorophenyl)methylideneamino]carbamoyl]phenyl]pyridine-3-carboxamide is O=C(Nc1ccc(Cl)cc1C(=O)N/N=C/c1cccc(F)c1)c1cccnc1.
What is the InChIKey of N-[4-chloro-2-[[(E)-(3-fluorophenyl)methylideneamino]carbamoyl]phenyl]pyridine-3-carboxamide?
The InChIKey is RLGFXNFPZKPHGB-BHGWPJFGSA-N. The full InChI is InChI=1S/C20H14ClFN4O2/c21-15-6-7-18(25-19(27)14-4-2-8-23-12-14)17(10-15)20(28)26-24-11-13-3-1-5-16(22)9-13/h1-12H,(H,25,27)(H,26,28)/b24-11+.
What are the key properties of N-[4-chloro-2-[[(E)-(3-fluorophenyl)methylideneamino]carbamoyl]phenyl]pyridine-3-carboxamide?
N-[4-chloro-2-[[(E)-(3-fluorophenyl)methylideneamino]carbamoyl]phenyl]pyridine-3-carboxamide has a molecular weight of 396.81 g/mol, XLogP of 3.89, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-2-[[(E)-(3-fluorophenyl)methylideneamino]carbamoyl]phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 23107976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).