2-(dimethylamino)-N-(1-ethylpiperidin-3-yl)-4-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzamide

C26H30F3N5O — CID 20520118

IUPAC2-(dimethylamino)-N-(1-ethylpiperidin-3-yl)-4-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzamide
SMILESCCN1CCCC(NC(=O)c2ccc(Nc3ccnc4c(C(F)(F)F)cccc34)cc2N(C)C)C1
InChIInChI=1S/C26H30F3N5O/c1-4-34-14-6-7-18(16-34)32-25(35)20-11-10-17(15-23(20)33(2)3)31-22-12-13-30-24-19(22)8-5-9-21(24)26(27,28)29/h5,8-13,15,18H,4,6-7,14,16H2,1-3H3,(H,30,31)(H,32,35)
InChIKeyVPPUSMNSWFUCIY-UHFFFAOYSA-N
MW485.55 g/mol
LogP5.28
Rot. Bonds6

About 2-(dimethylamino)-N-(1-ethylpiperidin-3-yl)-4-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzamide

2-(dimethylamino)-N-(1-ethylpiperidin-3-yl)-4-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzamide (PubChem CID 20520118) has the molecular formula C26H30F3N5O and a molecular weight of 485.55 g/mol. Its IUPAC name is 2-(dimethylamino)-N-(1-ethylpiperidin-3-yl)-4-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzamide.

Molecular Properties

Compound Name2-(dimethylamino)-N-(1-ethylpiperidin-3-yl)-4-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzamide
PubChem CID20520118
Molecular FormulaC26H30F3N5O
Molecular Weight485.55 g/mol
Exact Mass485.24
IUPAC Name2-(dimethylamino)-N-(1-ethylpiperidin-3-yl)-4-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzamide
SMILESCCN1CCCC(NC(=O)c2ccc(Nc3ccnc4c(C(F)(F)F)cccc34)cc2N(C)C)C1
InChIInChI=1S/C26H30F3N5O/c1-4-34-14-6-7-18(16-34)32-25(35)20-11-10-17(15-23(20)33(2)3)31-22-12-13-30-24-19(22)8-5-9-21(24)26(27,28)29/h5,8-13,15,18H,4,6-7,14,16H2,1-3H3,(H,30,31)(H,32,35)
InChIKeyVPPUSMNSWFUCIY-UHFFFAOYSA-N
XLogP5.28
TPSA60.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.55
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)-N-(1-ethylpiperidin-3-yl)-4-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzamide?
The IUPAC name of 2-(dimethylamino)-N-(1-ethylpiperidin-3-yl)-4-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzamide (CID 20520118) is 2-(dimethylamino)-N-(1-ethylpiperidin-3-yl)-4-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzamide.
What is the SMILES notation for 2-(dimethylamino)-N-(1-ethylpiperidin-3-yl)-4-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzamide?
The canonical SMILES for 2-(dimethylamino)-N-(1-ethylpiperidin-3-yl)-4-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzamide is CCN1CCCC(NC(=O)c2ccc(Nc3ccnc4c(C(F)(F)F)cccc34)cc2N(C)C)C1.
What is the InChIKey of 2-(dimethylamino)-N-(1-ethylpiperidin-3-yl)-4-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzamide?
The InChIKey is VPPUSMNSWFUCIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F3N5O/c1-4-34-14-6-7-18(16-34)32-25(35)20-11-10-17(15-23(20)33(2)3)31-22-12-13-30-24-19(22)8-5-9-21(24)26(27,28)29/h5,8-13,15,18H,4,6-7,14,16H2,1-3H3,(H,30,31)(H,32,35).
What are the key properties of 2-(dimethylamino)-N-(1-ethylpiperidin-3-yl)-4-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzamide?
2-(dimethylamino)-N-(1-ethylpiperidin-3-yl)-4-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzamide has a molecular weight of 485.55 g/mol, XLogP of 5.28, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)-N-(1-ethylpiperidin-3-yl)-4-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzamide is sourced from PubChem (CID 20520118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).