N-[6-[[[(1S)-2-(diethylamino)-2-oxo-1-pyridin-2-ylethyl]-methylamino]methyl]quinolin-2-yl]-2-[4-(trifluoromethyl)phenyl]benzamide

C36H34F3N5O2 — CID 91510238

IUPACN-[6-[[[(1S)-2-(diethylamino)-2-oxo-1-pyridin-2-ylethyl]-methylamino]methyl]quinolin-2-yl]-2-[4-(trifluoromethyl)phenyl]benzamide
SMILESCCN(CC)C(=O)[C@H](c1ccccn1)N(C)Cc1ccc2nc(NC(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)ccc2c1
InChIInChI=1S/C36H34F3N5O2/c1-4-44(5-2)35(46)33(31-12-8-9-21-40-31)43(3)23-24-13-19-30-26(22-24)16-20-32(41-30)42-34(45)29-11-7-6-10-28(29)25-14-17-27(18-15-25)36(37,38)39/h6-22,33H,4-5,23H2,1-3H3,(H,41,42,45)/t33-/m0/s1
InChIKeyHEZBZQAHLXLZDE-XIFFEERXSA-N
MW625.70 g/mol
LogP7.61
Rot. Bonds10

About N-[6-[[[(1S)-2-(diethylamino)-2-oxo-1-pyridin-2-ylethyl]-methylamino]methyl]quinolin-2-yl]-2-[4-(trifluoromethyl)phenyl]benzamide

N-[6-[[[(1S)-2-(diethylamino)-2-oxo-1-pyridin-2-ylethyl]-methylamino]methyl]quinolin-2-yl]-2-[4-(trifluoromethyl)phenyl]benzamide (PubChem CID 91510238) has the molecular formula C36H34F3N5O2 and a molecular weight of 625.70 g/mol. Its IUPAC name is N-[6-[[[(1S)-2-(diethylamino)-2-oxo-1-pyridin-2-ylethyl]-methylamino]methyl]quinolin-2-yl]-2-[4-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound NameN-[6-[[[(1S)-2-(diethylamino)-2-oxo-1-pyridin-2-ylethyl]-methylamino]methyl]quinolin-2-yl]-2-[4-(trifluoromethyl)phenyl]benzamide
PubChem CID91510238
Molecular FormulaC36H34F3N5O2
Molecular Weight625.70 g/mol
Exact Mass625.27
IUPAC NameN-[6-[[[(1S)-2-(diethylamino)-2-oxo-1-pyridin-2-ylethyl]-methylamino]methyl]quinolin-2-yl]-2-[4-(trifluoromethyl)phenyl]benzamide
SMILESCCN(CC)C(=O)[C@H](c1ccccn1)N(C)Cc1ccc2nc(NC(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)ccc2c1
InChIInChI=1S/C36H34F3N5O2/c1-4-44(5-2)35(46)33(31-12-8-9-21-40-31)43(3)23-24-13-19-30-26(22-24)16-20-32(41-30)42-34(45)29-11-7-6-10-28(29)25-14-17-27(18-15-25)36(37,38)39/h6-22,33H,4-5,23H2,1-3H3,(H,41,42,45)/t33-/m0/s1
InChIKeyHEZBZQAHLXLZDE-XIFFEERXSA-N
XLogP7.61
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.70
LogP ≤ 57.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[6-[[[(1S)-2-(diethylamino)-2-oxo-1-pyridin-2-ylethyl]-methylamino]methyl]quinolin-2-yl]-2-[4-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of N-[6-[[[(1S)-2-(diethylamino)-2-oxo-1-pyridin-2-ylethyl]-methylamino]methyl]quinolin-2-yl]-2-[4-(trifluoromethyl)phenyl]benzamide (CID 91510238) is N-[6-[[[(1S)-2-(diethylamino)-2-oxo-1-pyridin-2-ylethyl]-methylamino]methyl]quinolin-2-yl]-2-[4-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for N-[6-[[[(1S)-2-(diethylamino)-2-oxo-1-pyridin-2-ylethyl]-methylamino]methyl]quinolin-2-yl]-2-[4-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for N-[6-[[[(1S)-2-(diethylamino)-2-oxo-1-pyridin-2-ylethyl]-methylamino]methyl]quinolin-2-yl]-2-[4-(trifluoromethyl)phenyl]benzamide is CCN(CC)C(=O)[C@H](c1ccccn1)N(C)Cc1ccc2nc(NC(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)ccc2c1.
What is the InChIKey of N-[6-[[[(1S)-2-(diethylamino)-2-oxo-1-pyridin-2-ylethyl]-methylamino]methyl]quinolin-2-yl]-2-[4-(trifluoromethyl)phenyl]benzamide?
The InChIKey is HEZBZQAHLXLZDE-XIFFEERXSA-N. The full InChI is InChI=1S/C36H34F3N5O2/c1-4-44(5-2)35(46)33(31-12-8-9-21-40-31)43(3)23-24-13-19-30-26(22-24)16-20-32(41-30)42-34(45)29-11-7-6-10-28(29)25-14-17-27(18-15-25)36(37,38)39/h6-22,33H,4-5,23H2,1-3H3,(H,41,42,45)/t33-/m0/s1.
What are the key properties of N-[6-[[[(1S)-2-(diethylamino)-2-oxo-1-pyridin-2-ylethyl]-methylamino]methyl]quinolin-2-yl]-2-[4-(trifluoromethyl)phenyl]benzamide?
N-[6-[[[(1S)-2-(diethylamino)-2-oxo-1-pyridin-2-ylethyl]-methylamino]methyl]quinolin-2-yl]-2-[4-(trifluoromethyl)phenyl]benzamide has a molecular weight of 625.70 g/mol, XLogP of 7.61, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[[[(1S)-2-(diethylamino)-2-oxo-1-pyridin-2-ylethyl]-methylamino]methyl]quinolin-2-yl]-2-[4-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 91510238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).