2,5-difluoro-N-[1-[[4-(3-phenylquinoxalin-2-yl)phenyl]methyl]pyrrolidin-3-yl]benzamide

C32H26F2N4O — CID 69374625

IUPAC2,5-difluoro-N-[1-[[4-(3-phenylquinoxalin-2-yl)phenyl]methyl]pyrrolidin-3-yl]benzamide
SMILESO=C(NC1CCN(Cc2ccc(-c3nc4ccccc4nc3-c3ccccc3)cc2)C1)c1cc(F)ccc1F
InChIInChI=1S/C32H26F2N4O/c33-24-14-15-27(34)26(18-24)32(39)35-25-16-17-38(20-25)19-21-10-12-23(13-11-21)31-30(22-6-2-1-3-7-22)36-28-8-4-5-9-29(28)37-31/h1-15,18,25H,16-17,19-20H2,(H,35,39)
InChIKeyQGDMSEFIKCJXNJ-UHFFFAOYSA-N
MW520.58 g/mol
LogP6.25
Rot. Bonds6

About 2,5-difluoro-N-[1-[[4-(3-phenylquinoxalin-2-yl)phenyl]methyl]pyrrolidin-3-yl]benzamide

2,5-difluoro-N-[1-[[4-(3-phenylquinoxalin-2-yl)phenyl]methyl]pyrrolidin-3-yl]benzamide (PubChem CID 69374625) has the molecular formula C32H26F2N4O and a molecular weight of 520.58 g/mol. Its IUPAC name is 2,5-difluoro-N-[1-[[4-(3-phenylquinoxalin-2-yl)phenyl]methyl]pyrrolidin-3-yl]benzamide.

Molecular Properties

Compound Name2,5-difluoro-N-[1-[[4-(3-phenylquinoxalin-2-yl)phenyl]methyl]pyrrolidin-3-yl]benzamide
PubChem CID69374625
Molecular FormulaC32H26F2N4O
Molecular Weight520.58 g/mol
Exact Mass520.21
IUPAC Name2,5-difluoro-N-[1-[[4-(3-phenylquinoxalin-2-yl)phenyl]methyl]pyrrolidin-3-yl]benzamide
SMILESO=C(NC1CCN(Cc2ccc(-c3nc4ccccc4nc3-c3ccccc3)cc2)C1)c1cc(F)ccc1F
InChIInChI=1S/C32H26F2N4O/c33-24-14-15-27(34)26(18-24)32(39)35-25-16-17-38(20-25)19-21-10-12-23(13-11-21)31-30(22-6-2-1-3-7-22)36-28-8-4-5-9-29(28)37-31/h1-15,18,25H,16-17,19-20H2,(H,35,39)
InChIKeyQGDMSEFIKCJXNJ-UHFFFAOYSA-N
XLogP6.25
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.58
LogP ≤ 56.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1-benzylpyrrolidin-3-yl)-5-chloro-2-fluorobenzamide
CID 18156432
N-(1-benzylpyrrolidin-3-yl)-2-bromo-5-fluorobenzamide
CID 18156414
5-chloro-2-fluoro-N-[1-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]pyrrolidin-3-yl]benzamide
CID 71794533
2-phenyl-3-[4-[[3-(1,3-thiazole-5-carbonylamino)pyrrolidin-1-yl]methyl]phenyl]quinoxaline-6-carboxylic acid
CID 21103138
N-(1-benzylpiperidin-3-yl)-2-bromo-5-fluorobenzamide
CID 42958717
N-(1-benzylpyrrolidin-3-yl)-2-phenylbenzamide
CID 46546920
1-ethyl-3-[(3R)-1-[[4-(2-phenylthieno[3,4-b]pyrazin-3-yl)phenyl]methyl]pyrrolidin-3-yl]urea
CID 10027127
N-[(3R)-1-benzylpyrrolidin-3-yl]-2-(2,5-difluorophenyl)sulfanylacetamide
CID 8871168
N-[(3R)-1-benzylpyrrolidin-3-yl]-2-(3-fluorophenyl)acetamide
CID 39959483
N-(1-benzylpiperidin-3-yl)-4-fluoro-2-(trifluoromethyl)benzamide
CID 141457665
4-amino-N-(1-benzylpyrrolidin-3-yl)benzamide
CID 21330045
2,4-difluoro-N-[(3R)-1-[(6-methoxy-3-pyridinyl)methyl]pyrrolidin-3-yl]benzamide
CID 95107187

Frequently Asked Questions

What is the IUPAC name of 2,5-difluoro-N-[1-[[4-(3-phenylquinoxalin-2-yl)phenyl]methyl]pyrrolidin-3-yl]benzamide?
The IUPAC name of 2,5-difluoro-N-[1-[[4-(3-phenylquinoxalin-2-yl)phenyl]methyl]pyrrolidin-3-yl]benzamide (CID 69374625) is 2,5-difluoro-N-[1-[[4-(3-phenylquinoxalin-2-yl)phenyl]methyl]pyrrolidin-3-yl]benzamide.
What is the SMILES notation for 2,5-difluoro-N-[1-[[4-(3-phenylquinoxalin-2-yl)phenyl]methyl]pyrrolidin-3-yl]benzamide?
The canonical SMILES for 2,5-difluoro-N-[1-[[4-(3-phenylquinoxalin-2-yl)phenyl]methyl]pyrrolidin-3-yl]benzamide is O=C(NC1CCN(Cc2ccc(-c3nc4ccccc4nc3-c3ccccc3)cc2)C1)c1cc(F)ccc1F.
What is the InChIKey of 2,5-difluoro-N-[1-[[4-(3-phenylquinoxalin-2-yl)phenyl]methyl]pyrrolidin-3-yl]benzamide?
The InChIKey is QGDMSEFIKCJXNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26F2N4O/c33-24-14-15-27(34)26(18-24)32(39)35-25-16-17-38(20-25)19-21-10-12-23(13-11-21)31-30(22-6-2-1-3-7-22)36-28-8-4-5-9-29(28)37-31/h1-15,18,25H,16-17,19-20H2,(H,35,39).
What are the key properties of 2,5-difluoro-N-[1-[[4-(3-phenylquinoxalin-2-yl)phenyl]methyl]pyrrolidin-3-yl]benzamide?
2,5-difluoro-N-[1-[[4-(3-phenylquinoxalin-2-yl)phenyl]methyl]pyrrolidin-3-yl]benzamide has a molecular weight of 520.58 g/mol, XLogP of 6.25, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-difluoro-N-[1-[[4-(3-phenylquinoxalin-2-yl)phenyl]methyl]pyrrolidin-3-yl]benzamide is sourced from PubChem (CID 69374625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).