2-[(3S)-3-[(3,4-difluorobenzoyl)amino]pyrrolidin-1-yl]benzoyl cyanide

C19H15F2N3O2 — CID 98178982

IUPAC2-[(3S)-3-[(3,4-difluorobenzoyl)amino]pyrrolidin-1-yl]benzoyl cyanide
SMILESN#CC(=O)c1ccccc1N1CC[C@H](NC(=O)c2ccc(F)c(F)c2)C1
InChIInChI=1S/C19H15F2N3O2/c20-15-6-5-12(9-16(15)21)19(26)23-13-7-8-24(11-13)17-4-2-1-3-14(17)18(25)10-22/h1-6,9,13H,7-8,11H2,(H,23,26)/t13-/m0/s1
InChIKeyKUDFKMNUQJXDKN-ZDUSSCGKSA-N
MW355.34 g/mol
LogP2.68
Rot. Bonds4

About 2-[(3S)-3-[(3,4-difluorobenzoyl)amino]pyrrolidin-1-yl]benzoyl cyanide

2-[(3S)-3-[(3,4-difluorobenzoyl)amino]pyrrolidin-1-yl]benzoyl cyanide (PubChem CID 98178982) has the molecular formula C19H15F2N3O2 and a molecular weight of 355.34 g/mol. Its IUPAC name is 2-[(3S)-3-[(3,4-difluorobenzoyl)amino]pyrrolidin-1-yl]benzoyl cyanide.

Molecular Properties

Compound Name2-[(3S)-3-[(3,4-difluorobenzoyl)amino]pyrrolidin-1-yl]benzoyl cyanide
PubChem CID98178982
Molecular FormulaC19H15F2N3O2
Molecular Weight355.34 g/mol
Exact Mass355.11
IUPAC Name2-[(3S)-3-[(3,4-difluorobenzoyl)amino]pyrrolidin-1-yl]benzoyl cyanide
SMILESN#CC(=O)c1ccccc1N1CC[C@H](NC(=O)c2ccc(F)c(F)c2)C1
InChIInChI=1S/C19H15F2N3O2/c20-15-6-5-12(9-16(15)21)19(26)23-13-7-8-24(11-13)17-4-2-1-3-14(17)18(25)10-22/h1-6,9,13H,7-8,11H2,(H,23,26)/t13-/m0/s1
InChIKeyKUDFKMNUQJXDKN-ZDUSSCGKSA-N
XLogP2.68
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.34
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_cyanide', 'substructure': 'N/A'}

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Related Compounds

N-(1-cyclopropylpyrrolidin-3-yl)-3,4-difluorobenzamide
CID 47938545
N-[(3R)-1-(2,4-dioxo-1H-pyrimidin-6-yl)pyrrolidin-3-yl]-3,4-difluorobenzamide
CID 154870884
N-(4-cyanocyclohexyl)-3,4-difluorobenzamide
CID 115270179
N-[2-(cyclopropylcarbamoyl)phenyl]-3,4-difluorobenzamide
CID 17434299
N-[(3R)-1-(2-bromophenyl)pyrrolidin-3-yl]furan-3-carboxamide
CID 95620420
3,4-difluoro-N-[(3R)-1-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]benzamide
CID 99741777
N-[1-(cyanomethyl)piperidin-4-yl]-4-fluoro-3-methylbenzamide
CID 63625209
2-[4-[(3-fluorobenzoyl)amino]piperidin-1-yl]-N-(3-methylbutan-2-yl)benzamide
CID 46037800
2-[4-[(3-fluorobenzoyl)amino]piperidin-1-yl]-N-[(2S)-3-methylbutan-2-yl]benzamide
CID 93324056
N-[1-(4-chloro-2-cyanophenyl)pyrrolidin-3-yl]acetamide
CID 113402290
4-[(3,4-difluorobenzoyl)amino]-N-propan-2-ylpiperidine-1-carboxamide
CID 110822363
N-[(3R)-1-(2,4-difluorophenyl)pyrrolidin-3-yl]pyridine-3-carboxamide
CID 95614562

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-[(3,4-difluorobenzoyl)amino]pyrrolidin-1-yl]benzoyl cyanide?
The IUPAC name of 2-[(3S)-3-[(3,4-difluorobenzoyl)amino]pyrrolidin-1-yl]benzoyl cyanide (CID 98178982) is 2-[(3S)-3-[(3,4-difluorobenzoyl)amino]pyrrolidin-1-yl]benzoyl cyanide.
What is the SMILES notation for 2-[(3S)-3-[(3,4-difluorobenzoyl)amino]pyrrolidin-1-yl]benzoyl cyanide?
The canonical SMILES for 2-[(3S)-3-[(3,4-difluorobenzoyl)amino]pyrrolidin-1-yl]benzoyl cyanide is N#CC(=O)c1ccccc1N1CC[C@H](NC(=O)c2ccc(F)c(F)c2)C1.
What is the InChIKey of 2-[(3S)-3-[(3,4-difluorobenzoyl)amino]pyrrolidin-1-yl]benzoyl cyanide?
The InChIKey is KUDFKMNUQJXDKN-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H15F2N3O2/c20-15-6-5-12(9-16(15)21)19(26)23-13-7-8-24(11-13)17-4-2-1-3-14(17)18(25)10-22/h1-6,9,13H,7-8,11H2,(H,23,26)/t13-/m0/s1.
What are the key properties of 2-[(3S)-3-[(3,4-difluorobenzoyl)amino]pyrrolidin-1-yl]benzoyl cyanide?
2-[(3S)-3-[(3,4-difluorobenzoyl)amino]pyrrolidin-1-yl]benzoyl cyanide has a molecular weight of 355.34 g/mol, XLogP of 2.68, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-[(3,4-difluorobenzoyl)amino]pyrrolidin-1-yl]benzoyl cyanide is sourced from PubChem (CID 98178982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).