N-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-4-oxo-1H-quinoline-3-carboxamide

C23H23F3N4O2 — CID 53247506

IUPACN-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-4-oxo-1H-quinoline-3-carboxamide
SMILESCN(C)[C@@H]1CCN(c2ccc(NC(=O)c3c[nH]c4ccccc4c3=O)c(C(F)(F)F)c2)C1
InChIInChI=1S/C23H23F3N4O2/c1-29(2)15-9-10-30(13-15)14-7-8-20(18(11-14)23(24,25)26)28-22(32)17-12-27-19-6-4-3-5-16(19)21(17)31/h3-8,11-12,15H,9-10,13H2,1-2H3,(H,27,31)(H,28,32)/t15-/m1/s1
InChIKeyMIMBQPYGIHWWQQ-OAHLLOKOSA-N
MW444.46 g/mol
LogP3.94
Rot. Bonds4

About N-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-4-oxo-1H-quinoline-3-carboxamide

N-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-4-oxo-1H-quinoline-3-carboxamide (PubChem CID 53247506) has the molecular formula C23H23F3N4O2 and a molecular weight of 444.46 g/mol. Its IUPAC name is N-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-4-oxo-1H-quinoline-3-carboxamide.

Molecular Properties

Compound NameN-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-4-oxo-1H-quinoline-3-carboxamide
PubChem CID53247506
Molecular FormulaC23H23F3N4O2
Molecular Weight444.46 g/mol
Exact Mass444.18
IUPAC NameN-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-4-oxo-1H-quinoline-3-carboxamide
SMILESCN(C)[C@@H]1CCN(c2ccc(NC(=O)c3c[nH]c4ccccc4c3=O)c(C(F)(F)F)c2)C1
InChIInChI=1S/C23H23F3N4O2/c1-29(2)15-9-10-30(13-15)14-7-8-20(18(11-14)23(24,25)26)28-22(32)17-12-27-19-6-4-3-5-16(19)21(17)31/h3-8,11-12,15H,9-10,13H2,1-2H3,(H,27,31)(H,28,32)/t15-/m1/s1
InChIKeyMIMBQPYGIHWWQQ-OAHLLOKOSA-N
XLogP3.94
TPSA68.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.46
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-4-oxo-1H-quinoline-3-carboxamide with MolForge

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Related Compounds

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CID 2462370
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N-(2-ethylphenyl)-4-oxo-1H-quinoline-3-carboxamide
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CID 3073104
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CID 16086890

Frequently Asked Questions

What is the IUPAC name of N-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-4-oxo-1H-quinoline-3-carboxamide?
The IUPAC name of N-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-4-oxo-1H-quinoline-3-carboxamide (CID 53247506) is N-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-4-oxo-1H-quinoline-3-carboxamide.
What is the SMILES notation for N-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-4-oxo-1H-quinoline-3-carboxamide?
The canonical SMILES for N-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-4-oxo-1H-quinoline-3-carboxamide is CN(C)[C@@H]1CCN(c2ccc(NC(=O)c3c[nH]c4ccccc4c3=O)c(C(F)(F)F)c2)C1.
What is the InChIKey of N-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-4-oxo-1H-quinoline-3-carboxamide?
The InChIKey is MIMBQPYGIHWWQQ-OAHLLOKOSA-N. The full InChI is InChI=1S/C23H23F3N4O2/c1-29(2)15-9-10-30(13-15)14-7-8-20(18(11-14)23(24,25)26)28-22(32)17-12-27-19-6-4-3-5-16(19)21(17)31/h3-8,11-12,15H,9-10,13H2,1-2H3,(H,27,31)(H,28,32)/t15-/m1/s1.
What are the key properties of N-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-4-oxo-1H-quinoline-3-carboxamide?
N-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-4-oxo-1H-quinoline-3-carboxamide has a molecular weight of 444.46 g/mol, XLogP of 3.94, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-4-oxo-1H-quinoline-3-carboxamide is sourced from PubChem (CID 53247506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).