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

C21H14ClF3N4O2 — CID 66638176

IUPACN-[2-[[[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]carbamoyl]phenyl]pyridine-2-carboxamide
SMILESO=C(Nc1ccccc1C(=O)NN=Cc1ccc(Cl)c(C(F)(F)F)c1)c1ccccn1
InChIInChI=1S/C21H14ClF3N4O2/c22-16-9-8-13(11-15(16)21(23,24)25)12-27-29-19(30)14-5-1-2-6-17(14)28-20(31)18-7-3-4-10-26-18/h1-12H,(H,28,31)(H,29,30)
InChIKeyKFZQUHCUDBSWAS-UHFFFAOYSA-N
MW446.82 g/mol
LogP4.77
Rot. Bonds5

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

N-[2-[[[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]carbamoyl]phenyl]pyridine-2-carboxamide (PubChem CID 66638176) has the molecular formula C21H14ClF3N4O2 and a molecular weight of 446.82 g/mol. Its IUPAC name is N-[2-[[[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]carbamoyl]phenyl]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[2-[[[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]carbamoyl]phenyl]pyridine-2-carboxamide
PubChem CID66638176
Molecular FormulaC21H14ClF3N4O2
Molecular Weight446.82 g/mol
Exact Mass446.08
IUPAC NameN-[2-[[[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]carbamoyl]phenyl]pyridine-2-carboxamide
SMILESO=C(Nc1ccccc1C(=O)NN=Cc1ccc(Cl)c(C(F)(F)F)c1)c1ccccn1
InChIInChI=1S/C21H14ClF3N4O2/c22-16-9-8-13(11-15(16)21(23,24)25)12-27-29-19(30)14-5-1-2-6-17(14)28-20(31)18-7-3-4-10-26-18/h1-12H,(H,28,31)(H,29,30)
InChIKeyKFZQUHCUDBSWAS-UHFFFAOYSA-N
XLogP4.77
TPSA83.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.82
LogP ≤ 54.77
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-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]pyridine-2-carboxamide
CID 6879061
6-bromo-N-[2-[[(E)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]carbamoyl]-4-piperidin-1-ylphenyl]pyridine-2-carboxamide
CID 87060810
N-[4-bromo-2-[[(E)-(3,4-dimethylphenyl)methylideneamino]carbamoyl]phenyl]pyridine-2-carboxamide
CID 58712842
5-bromo-N-[(Z)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-2-[[3-[sulfanyl(1H-1,2,4-triazol-5-yl)methyl]benzoyl]amino]benzamide
CID 87086093
5-chloro-N-[[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-2-[[3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzoyl]amino]benzamide
CID 66638189
N-[(E)-(3-hydroxyphenyl)methylideneamino]pyridine-2-carboxamide
CID 6887460
2-[[3-[[bis(2-hydroxyethyl)amino]methyl]benzoyl]amino]-5-chloro-N-[(E)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]benzamide
CID 23107462
N-[2-chloro-6-(trifluoromethyl)phenyl]pyridine-2-carboxamide
CID 158004002
2-[[(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]benzoic acid
CID 18863167
N-[(3-chloro-4-methoxyphenyl)methylideneamino]pyridine-2-carboxamide
CID 871932
2-benzamido-N-(pyridin-2-ylmethylideneamino)benzamide
CID 4111465
N-[2-[[(3-fluorophenyl)methylideneamino]carbamoyl]phenyl]pyridine-4-carboxamide
CID 66637933

Frequently Asked Questions

What is the IUPAC name of N-[2-[[[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]carbamoyl]phenyl]pyridine-2-carboxamide?
The IUPAC name of N-[2-[[[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]carbamoyl]phenyl]pyridine-2-carboxamide (CID 66638176) is N-[2-[[[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]carbamoyl]phenyl]pyridine-2-carboxamide.
What is the SMILES notation for N-[2-[[[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]carbamoyl]phenyl]pyridine-2-carboxamide?
The canonical SMILES for N-[2-[[[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]carbamoyl]phenyl]pyridine-2-carboxamide is O=C(Nc1ccccc1C(=O)NN=Cc1ccc(Cl)c(C(F)(F)F)c1)c1ccccn1.
What is the InChIKey of N-[2-[[[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]carbamoyl]phenyl]pyridine-2-carboxamide?
The InChIKey is KFZQUHCUDBSWAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClF3N4O2/c22-16-9-8-13(11-15(16)21(23,24)25)12-27-29-19(30)14-5-1-2-6-17(14)28-20(31)18-7-3-4-10-26-18/h1-12H,(H,28,31)(H,29,30).
What are the key properties of N-[2-[[[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]carbamoyl]phenyl]pyridine-2-carboxamide?
N-[2-[[[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]carbamoyl]phenyl]pyridine-2-carboxamide has a molecular weight of 446.82 g/mol, XLogP of 4.77, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]carbamoyl]phenyl]pyridine-2-carboxamide is sourced from PubChem (CID 66638176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).