N-[[5-chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methylideneamino]-2-(4-chlorophenyl)quinoline-4-carboxamide

C28H18Cl2F3N5O — CID 2368402

IUPACN-[[5-chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methylideneamino]-2-(4-chlorophenyl)quinoline-4-carboxamide
SMILESCc1nn(-c2cccc(C(F)(F)F)c2)c(Cl)c1C=NNC(=O)c1cc(-c2ccc(Cl)cc2)nc2ccccc12
InChIInChI=1S/C28H18Cl2F3N5O/c1-16-23(26(30)38(37-16)20-6-4-5-18(13-20)28(31,32)33)15-34-36-27(39)22-14-25(17-9-11-19(29)12-10-17)35-24-8-3-2-7-21(22)24/h2-15H,1H3,(H,36,39)
InChIKeyDTTLQWSBPMPITG-UHFFFAOYSA-N
MW568.39 g/mol
LogP7.49
Rot. Bonds5

About N-[[5-chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methylideneamino]-2-(4-chlorophenyl)quinoline-4-carboxamide

N-[[5-chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methylideneamino]-2-(4-chlorophenyl)quinoline-4-carboxamide (PubChem CID 2368402) has the molecular formula C28H18Cl2F3N5O and a molecular weight of 568.39 g/mol. Its IUPAC name is N-[[5-chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methylideneamino]-2-(4-chlorophenyl)quinoline-4-carboxamide.

Molecular Properties

Compound NameN-[[5-chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methylideneamino]-2-(4-chlorophenyl)quinoline-4-carboxamide
PubChem CID2368402
Molecular FormulaC28H18Cl2F3N5O
Molecular Weight568.39 g/mol
Exact Mass567.08
IUPAC NameN-[[5-chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methylideneamino]-2-(4-chlorophenyl)quinoline-4-carboxamide
SMILESCc1nn(-c2cccc(C(F)(F)F)c2)c(Cl)c1C=NNC(=O)c1cc(-c2ccc(Cl)cc2)nc2ccccc12
InChIInChI=1S/C28H18Cl2F3N5O/c1-16-23(26(30)38(37-16)20-6-4-5-18(13-20)28(31,32)33)15-34-36-27(39)22-14-25(17-9-11-19(29)12-10-17)35-24-8-3-2-7-21(22)24/h2-15H,1H3,(H,36,39)
InChIKeyDTTLQWSBPMPITG-UHFFFAOYSA-N
XLogP7.49
TPSA72.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.39
LogP ≤ 57.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

2-chloro-N-[(Z)-[5-chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methylideneamino]benzamide
CID 6088070
N-[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxamide
CID 6900372
N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-2-phenylquinoline-4-carboxamide
CID 4504163
2-(4-chlorophenyl)-N-[(Z)-(4-chlorophenyl)methylideneamino]quinoline-4-carboxamide
CID 6018780
ethyl N-[(E)-[5-chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methylideneamino]carbamate
CID 6902840
N-[(4-chlorophenyl)methylideneamino]-2-(4-fluorophenyl)quinoline-4-carboxamide
CID 5161024
2-chloro-N-[(Z)-[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]methylideneamino]benzamide
CID 6187957
N-[(2-chloro-6-fluorophenyl)methylideneamino]-2-(4-fluorophenyl)quinoline-4-carboxamide
CID 3961948
2-(4-chlorophenyl)-N-[(Z)-(3-methylthiophen-2-yl)methylideneamino]quinoline-4-carboxamide
CID 6006642
2-(4-chlorophenyl)-N-[(4-hydroxy-3,5-diiodophenyl)methylideneamino]quinoline-4-carboxamide
CID 136658791
2-chloro-N-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]benzamide
CID 1079704
N-[(Z)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-2-hydroxy-2,2-diphenylacetamide
CID 6070242

Frequently Asked Questions

What is the IUPAC name of N-[[5-chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methylideneamino]-2-(4-chlorophenyl)quinoline-4-carboxamide?
The IUPAC name of N-[[5-chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methylideneamino]-2-(4-chlorophenyl)quinoline-4-carboxamide (CID 2368402) is N-[[5-chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methylideneamino]-2-(4-chlorophenyl)quinoline-4-carboxamide.
What is the SMILES notation for N-[[5-chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methylideneamino]-2-(4-chlorophenyl)quinoline-4-carboxamide?
The canonical SMILES for N-[[5-chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methylideneamino]-2-(4-chlorophenyl)quinoline-4-carboxamide is Cc1nn(-c2cccc(C(F)(F)F)c2)c(Cl)c1C=NNC(=O)c1cc(-c2ccc(Cl)cc2)nc2ccccc12.
What is the InChIKey of N-[[5-chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methylideneamino]-2-(4-chlorophenyl)quinoline-4-carboxamide?
The InChIKey is DTTLQWSBPMPITG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18Cl2F3N5O/c1-16-23(26(30)38(37-16)20-6-4-5-18(13-20)28(31,32)33)15-34-36-27(39)22-14-25(17-9-11-19(29)12-10-17)35-24-8-3-2-7-21(22)24/h2-15H,1H3,(H,36,39).
What are the key properties of N-[[5-chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methylideneamino]-2-(4-chlorophenyl)quinoline-4-carboxamide?
N-[[5-chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methylideneamino]-2-(4-chlorophenyl)quinoline-4-carboxamide has a molecular weight of 568.39 g/mol, XLogP of 7.49, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methylideneamino]-2-(4-chlorophenyl)quinoline-4-carboxamide is sourced from PubChem (CID 2368402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).