2-[4-oxo-4-(quinolin-3-ylamino)butyl]-5-(trifluoromethyl)benzamide

C21H18F3N3O2 — CID 173151952

IUPAC2-[4-oxo-4-(quinolin-3-ylamino)butyl]-5-(trifluoromethyl)benzamide
SMILESNC(=O)c1cc(C(F)(F)F)ccc1CCCC(=O)Nc1cnc2ccccc2c1
InChIInChI=1S/C21H18F3N3O2/c22-21(23,24)15-9-8-13(17(11-15)20(25)29)5-3-7-19(28)27-16-10-14-4-1-2-6-18(14)26-12-16/h1-2,4,6,8-12H,3,5,7H2,(H2,25,29)(H,27,28)
InChIKeyOGSZSQGNEWUWGV-UHFFFAOYSA-N
MW401.39 g/mol
LogP4.31
Rot. Bonds6

About 2-[4-oxo-4-(quinolin-3-ylamino)butyl]-5-(trifluoromethyl)benzamide

2-[4-oxo-4-(quinolin-3-ylamino)butyl]-5-(trifluoromethyl)benzamide (PubChem CID 173151952) has the molecular formula C21H18F3N3O2 and a molecular weight of 401.39 g/mol. Its IUPAC name is 2-[4-oxo-4-(quinolin-3-ylamino)butyl]-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name2-[4-oxo-4-(quinolin-3-ylamino)butyl]-5-(trifluoromethyl)benzamide
PubChem CID173151952
Molecular FormulaC21H18F3N3O2
Molecular Weight401.39 g/mol
Exact Mass401.14
IUPAC Name2-[4-oxo-4-(quinolin-3-ylamino)butyl]-5-(trifluoromethyl)benzamide
SMILESNC(=O)c1cc(C(F)(F)F)ccc1CCCC(=O)Nc1cnc2ccccc2c1
InChIInChI=1S/C21H18F3N3O2/c22-21(23,24)15-9-8-13(17(11-15)20(25)29)5-3-7-19(28)27-16-10-14-4-1-2-6-18(14)26-12-16/h1-2,4,6,8-12H,3,5,7H2,(H2,25,29)(H,27,28)
InChIKeyOGSZSQGNEWUWGV-UHFFFAOYSA-N
XLogP4.31
TPSA85.08 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.39
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-oxo-4-(quinolin-3-ylamino)butyl]-5-(trifluoromethyl)benzamide?
The IUPAC name of 2-[4-oxo-4-(quinolin-3-ylamino)butyl]-5-(trifluoromethyl)benzamide (CID 173151952) is 2-[4-oxo-4-(quinolin-3-ylamino)butyl]-5-(trifluoromethyl)benzamide.
What is the SMILES notation for 2-[4-oxo-4-(quinolin-3-ylamino)butyl]-5-(trifluoromethyl)benzamide?
The canonical SMILES for 2-[4-oxo-4-(quinolin-3-ylamino)butyl]-5-(trifluoromethyl)benzamide is NC(=O)c1cc(C(F)(F)F)ccc1CCCC(=O)Nc1cnc2ccccc2c1.
What is the InChIKey of 2-[4-oxo-4-(quinolin-3-ylamino)butyl]-5-(trifluoromethyl)benzamide?
The InChIKey is OGSZSQGNEWUWGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N3O2/c22-21(23,24)15-9-8-13(17(11-15)20(25)29)5-3-7-19(28)27-16-10-14-4-1-2-6-18(14)26-12-16/h1-2,4,6,8-12H,3,5,7H2,(H2,25,29)(H,27,28).
What are the key properties of 2-[4-oxo-4-(quinolin-3-ylamino)butyl]-5-(trifluoromethyl)benzamide?
2-[4-oxo-4-(quinolin-3-ylamino)butyl]-5-(trifluoromethyl)benzamide has a molecular weight of 401.39 g/mol, XLogP of 4.31, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-oxo-4-(quinolin-3-ylamino)butyl]-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 173151952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).