4-[(3-chloro-4-methoxyphenyl)methylamino]-N-(2-morpholin-4-ylethyl)-7-(trifluoromethyl)quinoline-3-carboxamide

C25H26ClF3N4O3 — CID 22601555

IUPAC4-[(3-chloro-4-methoxyphenyl)methylamino]-N-(2-morpholin-4-ylethyl)-7-(trifluoromethyl)quinoline-3-carboxamide
SMILESCOc1ccc(CNc2c(C(=O)NCCN3CCOCC3)cnc3cc(C(F)(F)F)ccc23)cc1Cl
InChIInChI=1S/C25H26ClF3N4O3/c1-35-22-5-2-16(12-20(22)26)14-32-23-18-4-3-17(25(27,28)29)13-21(18)31-15-19(23)24(34)30-6-7-33-8-10-36-11-9-33/h2-5,12-13,15H,6-11,14H2,1H3,(H,30,34)(H,31,32)
InChIKeyYSBJMEOLZJRNNF-UHFFFAOYSA-N
MW522.96 g/mol
LogP4.59
Rot. Bonds8

About 4-[(3-chloro-4-methoxyphenyl)methylamino]-N-(2-morpholin-4-ylethyl)-7-(trifluoromethyl)quinoline-3-carboxamide

4-[(3-chloro-4-methoxyphenyl)methylamino]-N-(2-morpholin-4-ylethyl)-7-(trifluoromethyl)quinoline-3-carboxamide (PubChem CID 22601555) has the molecular formula C25H26ClF3N4O3 and a molecular weight of 522.96 g/mol. Its IUPAC name is 4-[(3-chloro-4-methoxyphenyl)methylamino]-N-(2-morpholin-4-ylethyl)-7-(trifluoromethyl)quinoline-3-carboxamide.

Molecular Properties

Compound Name4-[(3-chloro-4-methoxyphenyl)methylamino]-N-(2-morpholin-4-ylethyl)-7-(trifluoromethyl)quinoline-3-carboxamide
PubChem CID22601555
Molecular FormulaC25H26ClF3N4O3
Molecular Weight522.96 g/mol
Exact Mass522.16
IUPAC Name4-[(3-chloro-4-methoxyphenyl)methylamino]-N-(2-morpholin-4-ylethyl)-7-(trifluoromethyl)quinoline-3-carboxamide
SMILESCOc1ccc(CNc2c(C(=O)NCCN3CCOCC3)cnc3cc(C(F)(F)F)ccc23)cc1Cl
InChIInChI=1S/C25H26ClF3N4O3/c1-35-22-5-2-16(12-20(22)26)14-32-23-18-4-3-17(25(27,28)29)13-21(18)31-15-19(23)24(34)30-6-7-33-8-10-36-11-9-33/h2-5,12-13,15H,6-11,14H2,1H3,(H,30,34)(H,31,32)
InChIKeyYSBJMEOLZJRNNF-UHFFFAOYSA-N
XLogP4.59
TPSA75.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.96
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-chloro-4-methoxyphenyl)methylamino]-N-(2-morpholin-4-ylethyl)-7-(trifluoromethyl)quinoline-3-carboxamide?
The IUPAC name of 4-[(3-chloro-4-methoxyphenyl)methylamino]-N-(2-morpholin-4-ylethyl)-7-(trifluoromethyl)quinoline-3-carboxamide (CID 22601555) is 4-[(3-chloro-4-methoxyphenyl)methylamino]-N-(2-morpholin-4-ylethyl)-7-(trifluoromethyl)quinoline-3-carboxamide.
What is the SMILES notation for 4-[(3-chloro-4-methoxyphenyl)methylamino]-N-(2-morpholin-4-ylethyl)-7-(trifluoromethyl)quinoline-3-carboxamide?
The canonical SMILES for 4-[(3-chloro-4-methoxyphenyl)methylamino]-N-(2-morpholin-4-ylethyl)-7-(trifluoromethyl)quinoline-3-carboxamide is COc1ccc(CNc2c(C(=O)NCCN3CCOCC3)cnc3cc(C(F)(F)F)ccc23)cc1Cl.
What is the InChIKey of 4-[(3-chloro-4-methoxyphenyl)methylamino]-N-(2-morpholin-4-ylethyl)-7-(trifluoromethyl)quinoline-3-carboxamide?
The InChIKey is YSBJMEOLZJRNNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClF3N4O3/c1-35-22-5-2-16(12-20(22)26)14-32-23-18-4-3-17(25(27,28)29)13-21(18)31-15-19(23)24(34)30-6-7-33-8-10-36-11-9-33/h2-5,12-13,15H,6-11,14H2,1H3,(H,30,34)(H,31,32).
What are the key properties of 4-[(3-chloro-4-methoxyphenyl)methylamino]-N-(2-morpholin-4-ylethyl)-7-(trifluoromethyl)quinoline-3-carboxamide?
4-[(3-chloro-4-methoxyphenyl)methylamino]-N-(2-morpholin-4-ylethyl)-7-(trifluoromethyl)quinoline-3-carboxamide has a molecular weight of 522.96 g/mol, XLogP of 4.59, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-chloro-4-methoxyphenyl)methylamino]-N-(2-morpholin-4-ylethyl)-7-(trifluoromethyl)quinoline-3-carboxamide is sourced from PubChem (CID 22601555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).