3-chloro-N-[2,4-difluoro-6-[[(2-methylphenyl)methylideneamino]carbamoyl]phenyl]-5-(trifluoromethyl)pyridine-2-carboxamide

C22H14ClF5N4O2 — CID 175305769

IUPAC3-chloro-N-[2,4-difluoro-6-[[(2-methylphenyl)methylideneamino]carbamoyl]phenyl]-5-(trifluoromethyl)pyridine-2-carboxamide
SMILESCc1ccccc1C=NNC(=O)c1cc(F)cc(F)c1NC(=O)c1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C22H14ClF5N4O2/c1-11-4-2-3-5-12(11)9-30-32-20(33)15-7-14(24)8-17(25)18(15)31-21(34)19-16(23)6-13(10-29-19)22(26,27)28/h2-10H,1H3,(H,31,34)(H,32,33)
InChIKeyOGURMURIMZILJW-UHFFFAOYSA-N
MW496.82 g/mol
LogP5.36
Rot. Bonds5

About 3-chloro-N-[2,4-difluoro-6-[[(2-methylphenyl)methylideneamino]carbamoyl]phenyl]-5-(trifluoromethyl)pyridine-2-carboxamide

3-chloro-N-[2,4-difluoro-6-[[(2-methylphenyl)methylideneamino]carbamoyl]phenyl]-5-(trifluoromethyl)pyridine-2-carboxamide (PubChem CID 175305769) has the molecular formula C22H14ClF5N4O2 and a molecular weight of 496.82 g/mol. Its IUPAC name is 3-chloro-N-[2,4-difluoro-6-[[(2-methylphenyl)methylideneamino]carbamoyl]phenyl]-5-(trifluoromethyl)pyridine-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-[2,4-difluoro-6-[[(2-methylphenyl)methylideneamino]carbamoyl]phenyl]-5-(trifluoromethyl)pyridine-2-carboxamide
PubChem CID175305769
Molecular FormulaC22H14ClF5N4O2
Molecular Weight496.82 g/mol
Exact Mass496.07
IUPAC Name3-chloro-N-[2,4-difluoro-6-[[(2-methylphenyl)methylideneamino]carbamoyl]phenyl]-5-(trifluoromethyl)pyridine-2-carboxamide
SMILESCc1ccccc1C=NNC(=O)c1cc(F)cc(F)c1NC(=O)c1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C22H14ClF5N4O2/c1-11-4-2-3-5-12(11)9-30-32-20(33)15-7-14(24)8-17(25)18(15)31-21(34)19-16(23)6-13(10-29-19)22(26,27)28/h2-10H,1H3,(H,31,34)(H,32,33)
InChIKeyOGURMURIMZILJW-UHFFFAOYSA-N
XLogP5.36
TPSA83.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.82
LogP ≤ 55.36
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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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[2,4-difluoro-6-[[(2-methylphenyl)methylideneamino]carbamoyl]phenyl]-5-(trifluoromethyl)pyridine-2-carboxamide?
The IUPAC name of 3-chloro-N-[2,4-difluoro-6-[[(2-methylphenyl)methylideneamino]carbamoyl]phenyl]-5-(trifluoromethyl)pyridine-2-carboxamide (CID 175305769) is 3-chloro-N-[2,4-difluoro-6-[[(2-methylphenyl)methylideneamino]carbamoyl]phenyl]-5-(trifluoromethyl)pyridine-2-carboxamide.
What is the SMILES notation for 3-chloro-N-[2,4-difluoro-6-[[(2-methylphenyl)methylideneamino]carbamoyl]phenyl]-5-(trifluoromethyl)pyridine-2-carboxamide?
The canonical SMILES for 3-chloro-N-[2,4-difluoro-6-[[(2-methylphenyl)methylideneamino]carbamoyl]phenyl]-5-(trifluoromethyl)pyridine-2-carboxamide is Cc1ccccc1C=NNC(=O)c1cc(F)cc(F)c1NC(=O)c1ncc(C(F)(F)F)cc1Cl.
What is the InChIKey of 3-chloro-N-[2,4-difluoro-6-[[(2-methylphenyl)methylideneamino]carbamoyl]phenyl]-5-(trifluoromethyl)pyridine-2-carboxamide?
The InChIKey is OGURMURIMZILJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14ClF5N4O2/c1-11-4-2-3-5-12(11)9-30-32-20(33)15-7-14(24)8-17(25)18(15)31-21(34)19-16(23)6-13(10-29-19)22(26,27)28/h2-10H,1H3,(H,31,34)(H,32,33).
What are the key properties of 3-chloro-N-[2,4-difluoro-6-[[(2-methylphenyl)methylideneamino]carbamoyl]phenyl]-5-(trifluoromethyl)pyridine-2-carboxamide?
3-chloro-N-[2,4-difluoro-6-[[(2-methylphenyl)methylideneamino]carbamoyl]phenyl]-5-(trifluoromethyl)pyridine-2-carboxamide has a molecular weight of 496.82 g/mol, XLogP of 5.36, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[2,4-difluoro-6-[[(2-methylphenyl)methylideneamino]carbamoyl]phenyl]-5-(trifluoromethyl)pyridine-2-carboxamide is sourced from PubChem (CID 175305769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).