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

C22H15Cl2F3N4O2 — CID 175305750

IUPAC3-chloro-N-[4-chloro-2-[[(2-methylphenyl)methylideneamino]carbamoyl]phenyl]-5-(trifluoromethyl)pyridine-2-carboxamide
SMILESCc1ccccc1C=NNC(=O)c1cc(Cl)ccc1NC(=O)c1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C22H15Cl2F3N4O2/c1-12-4-2-3-5-13(12)10-29-31-20(32)16-9-15(23)6-7-18(16)30-21(33)19-17(24)8-14(11-28-19)22(25,26)27/h2-11H,1H3,(H,30,33)(H,31,32)
InChIKeyBNCXSFPPTSICJD-UHFFFAOYSA-N
MW495.29 g/mol
LogP5.73
Rot. Bonds5

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

3-chloro-N-[4-chloro-2-[[(2-methylphenyl)methylideneamino]carbamoyl]phenyl]-5-(trifluoromethyl)pyridine-2-carboxamide (PubChem CID 175305750) has the molecular formula C22H15Cl2F3N4O2 and a molecular weight of 495.29 g/mol. Its IUPAC name is 3-chloro-N-[4-chloro-2-[[(2-methylphenyl)methylideneamino]carbamoyl]phenyl]-5-(trifluoromethyl)pyridine-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-[4-chloro-2-[[(2-methylphenyl)methylideneamino]carbamoyl]phenyl]-5-(trifluoromethyl)pyridine-2-carboxamide
PubChem CID175305750
Molecular FormulaC22H15Cl2F3N4O2
Molecular Weight495.29 g/mol
Exact Mass494.05
IUPAC Name3-chloro-N-[4-chloro-2-[[(2-methylphenyl)methylideneamino]carbamoyl]phenyl]-5-(trifluoromethyl)pyridine-2-carboxamide
SMILESCc1ccccc1C=NNC(=O)c1cc(Cl)ccc1NC(=O)c1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C22H15Cl2F3N4O2/c1-12-4-2-3-5-13(12)10-29-31-20(32)16-9-15(23)6-7-18(16)30-21(33)19-17(24)8-14(11-28-19)22(25,26)27/h2-11H,1H3,(H,30,33)(H,31,32)
InChIKeyBNCXSFPPTSICJD-UHFFFAOYSA-N
XLogP5.73
TPSA83.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.29
LogP ≤ 55.73
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

3-chloro-N-[2-methyl-6-[[(E)-(2-methylphenyl)methylideneamino]carbamoyl]phenyl]-5-(trifluoromethyl)pyridine-2-carboxamide
CID 165389592
3-chloro-N-[2,4-difluoro-6-[[(2-methylphenyl)methylideneamino]carbamoyl]phenyl]-5-(trifluoromethyl)pyridine-2-carboxamide
CID 175305769
2-chloro-N-[(2-methylphenyl)methylideneamino]benzamide
CID 775121
1-(4-chlorophenyl)-3-[[3-chloro-5-(trifluoromethyl)pyridine-2-carbonyl]amino]thiourea
CID 2745993
[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-phenylmethylidene]amino] N-(2,4-dichlorophenyl)carbamate
CID 3839688
3-(4-chlorophenyl)-N-[(2-methylphenyl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 3595783
2-hydroxy-N-[(Z)-(2-methylphenyl)methylideneamino]benzamide
CID 5392167
2-[(3,4-dimethoxybenzoyl)amino]-4,5-dimethoxy-N-[(E)-(2-methylphenyl)methylideneamino]benzamide
CID 23107796
N-[4-chloro-2-[[(3-fluorophenyl)methylideneamino]carbamoyl]phenyl]quinoxaline-2-carboxamide
CID 66638011
3-chloro-N-[2-methyl-6-[[(2S)-1-methylsulfanylpropan-2-yl]carbamoyl]phenyl]-5-(trifluoromethyl)pyridine-2-carboxamide
CID 174993762
N-[(E)-[5-chloro-2-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-methylbenzamide
CID 19061054
2-(butanoylamino)-5-chloro-N-[2-chloro-4-(trifluoromethyl)phenyl]benzamide
CID 139521347

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[4-chloro-2-[[(2-methylphenyl)methylideneamino]carbamoyl]phenyl]-5-(trifluoromethyl)pyridine-2-carboxamide?
The IUPAC name of 3-chloro-N-[4-chloro-2-[[(2-methylphenyl)methylideneamino]carbamoyl]phenyl]-5-(trifluoromethyl)pyridine-2-carboxamide (CID 175305750) is 3-chloro-N-[4-chloro-2-[[(2-methylphenyl)methylideneamino]carbamoyl]phenyl]-5-(trifluoromethyl)pyridine-2-carboxamide.
What is the SMILES notation for 3-chloro-N-[4-chloro-2-[[(2-methylphenyl)methylideneamino]carbamoyl]phenyl]-5-(trifluoromethyl)pyridine-2-carboxamide?
The canonical SMILES for 3-chloro-N-[4-chloro-2-[[(2-methylphenyl)methylideneamino]carbamoyl]phenyl]-5-(trifluoromethyl)pyridine-2-carboxamide is Cc1ccccc1C=NNC(=O)c1cc(Cl)ccc1NC(=O)c1ncc(C(F)(F)F)cc1Cl.
What is the InChIKey of 3-chloro-N-[4-chloro-2-[[(2-methylphenyl)methylideneamino]carbamoyl]phenyl]-5-(trifluoromethyl)pyridine-2-carboxamide?
The InChIKey is BNCXSFPPTSICJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15Cl2F3N4O2/c1-12-4-2-3-5-13(12)10-29-31-20(32)16-9-15(23)6-7-18(16)30-21(33)19-17(24)8-14(11-28-19)22(25,26)27/h2-11H,1H3,(H,30,33)(H,31,32).
What are the key properties of 3-chloro-N-[4-chloro-2-[[(2-methylphenyl)methylideneamino]carbamoyl]phenyl]-5-(trifluoromethyl)pyridine-2-carboxamide?
3-chloro-N-[4-chloro-2-[[(2-methylphenyl)methylideneamino]carbamoyl]phenyl]-5-(trifluoromethyl)pyridine-2-carboxamide has a molecular weight of 495.29 g/mol, XLogP of 5.73, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[4-chloro-2-[[(2-methylphenyl)methylideneamino]carbamoyl]phenyl]-5-(trifluoromethyl)pyridine-2-carboxamide is sourced from PubChem (CID 175305750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).