N-[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]quinoxalin-6-yl]-4-[3-(trifluoromethyl)phenyl]benzamide

C28H26F3N5O — CID 66551224

IUPACN-[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]quinoxalin-6-yl]-4-[3-(trifluoromethyl)phenyl]benzamide
SMILESCN(C)[C@H]1CCN(c2cnc3cc(NC(=O)c4ccc(-c5cccc(C(F)(F)F)c5)cc4)ccc3n2)C1
InChIInChI=1S/C28H26F3N5O/c1-35(2)23-12-13-36(17-23)26-16-32-25-15-22(10-11-24(25)34-26)33-27(37)19-8-6-18(7-9-19)20-4-3-5-21(14-20)28(29,30)31/h3-11,14-16,23H,12-13,17H2,1-2H3,(H,33,37)/t23-/m0/s1
InChIKeyMAUCMKARQRUJAU-QHCPKHFHSA-N
MW505.54 g/mol
LogP5.71
Rot. Bonds5

About N-[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]quinoxalin-6-yl]-4-[3-(trifluoromethyl)phenyl]benzamide

N-[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]quinoxalin-6-yl]-4-[3-(trifluoromethyl)phenyl]benzamide (PubChem CID 66551224) has the molecular formula C28H26F3N5O and a molecular weight of 505.54 g/mol. Its IUPAC name is N-[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]quinoxalin-6-yl]-4-[3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound NameN-[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]quinoxalin-6-yl]-4-[3-(trifluoromethyl)phenyl]benzamide
PubChem CID66551224
Molecular FormulaC28H26F3N5O
Molecular Weight505.54 g/mol
Exact Mass505.21
IUPAC NameN-[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]quinoxalin-6-yl]-4-[3-(trifluoromethyl)phenyl]benzamide
SMILESCN(C)[C@H]1CCN(c2cnc3cc(NC(=O)c4ccc(-c5cccc(C(F)(F)F)c5)cc4)ccc3n2)C1
InChIInChI=1S/C28H26F3N5O/c1-35(2)23-12-13-36(17-23)26-16-32-25-15-22(10-11-24(25)34-26)33-27(37)19-8-6-18(7-9-19)20-4-3-5-21(14-20)28(29,30)31/h3-11,14-16,23H,12-13,17H2,1-2H3,(H,33,37)/t23-/m0/s1
InChIKeyMAUCMKARQRUJAU-QHCPKHFHSA-N
XLogP5.71
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.54
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[6-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-3-pyridinyl]-4-(4-fluorophenyl)benzamide
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4-(4-methoxyphenyl)-N-[2-(4-methylpiperazin-1-yl)quinoxalin-6-yl]benzamide
CID 142709338
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CID 146622219
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CID 58866428
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Frequently Asked Questions

What is the IUPAC name of N-[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]quinoxalin-6-yl]-4-[3-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of N-[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]quinoxalin-6-yl]-4-[3-(trifluoromethyl)phenyl]benzamide (CID 66551224) is N-[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]quinoxalin-6-yl]-4-[3-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for N-[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]quinoxalin-6-yl]-4-[3-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for N-[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]quinoxalin-6-yl]-4-[3-(trifluoromethyl)phenyl]benzamide is CN(C)[C@H]1CCN(c2cnc3cc(NC(=O)c4ccc(-c5cccc(C(F)(F)F)c5)cc4)ccc3n2)C1.
What is the InChIKey of N-[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]quinoxalin-6-yl]-4-[3-(trifluoromethyl)phenyl]benzamide?
The InChIKey is MAUCMKARQRUJAU-QHCPKHFHSA-N. The full InChI is InChI=1S/C28H26F3N5O/c1-35(2)23-12-13-36(17-23)26-16-32-25-15-22(10-11-24(25)34-26)33-27(37)19-8-6-18(7-9-19)20-4-3-5-21(14-20)28(29,30)31/h3-11,14-16,23H,12-13,17H2,1-2H3,(H,33,37)/t23-/m0/s1.
What are the key properties of N-[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]quinoxalin-6-yl]-4-[3-(trifluoromethyl)phenyl]benzamide?
N-[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]quinoxalin-6-yl]-4-[3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 505.54 g/mol, XLogP of 5.71, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]quinoxalin-6-yl]-4-[3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 66551224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).