1-cyano-2-[3-imino-2-(2-oxopyrrolidin-1-yl)-3-[4-(trifluoromethyl)phenyl]propyl]-3-[2-(2-oxopyrrolidin-1-yl)ethyl]guanidine

C22H26F3N7O2 — CID 162580557

IUPAC1-cyano-2-[3-imino-2-(2-oxopyrrolidin-1-yl)-3-[4-(trifluoromethyl)phenyl]propyl]-3-[2-(2-oxopyrrolidin-1-yl)ethyl]guanidine
SMILES[H]/N=C(\c1ccc(C(F)(F)F)cc1)C(C/N=C(\NC#N)NCCN1CCCC1=O)N1CCCC1=O
InChIInChI=1S/C22H26F3N7O2/c23-22(24,25)16-7-5-15(6-8-16)20(27)17(32-11-2-4-19(32)34)13-29-21(30-14-26)28-9-12-31-10-1-3-18(31)33/h5-8,17,27H,1-4,9-13H2,(H2,28,29,30)/b27-20+
InChIKeyAYACOQKQEJYTTM-NHFJDJAPSA-N
MW477.49 g/mol
LogP1.70
Rot. Bonds8

About 1-cyano-2-[3-imino-2-(2-oxopyrrolidin-1-yl)-3-[4-(trifluoromethyl)phenyl]propyl]-3-[2-(2-oxopyrrolidin-1-yl)ethyl]guanidine

1-cyano-2-[3-imino-2-(2-oxopyrrolidin-1-yl)-3-[4-(trifluoromethyl)phenyl]propyl]-3-[2-(2-oxopyrrolidin-1-yl)ethyl]guanidine (PubChem CID 162580557) has the molecular formula C22H26F3N7O2 and a molecular weight of 477.49 g/mol. Its IUPAC name is 1-cyano-2-[3-imino-2-(2-oxopyrrolidin-1-yl)-3-[4-(trifluoromethyl)phenyl]propyl]-3-[2-(2-oxopyrrolidin-1-yl)ethyl]guanidine.

Molecular Properties

Compound Name1-cyano-2-[3-imino-2-(2-oxopyrrolidin-1-yl)-3-[4-(trifluoromethyl)phenyl]propyl]-3-[2-(2-oxopyrrolidin-1-yl)ethyl]guanidine
PubChem CID162580557
Molecular FormulaC22H26F3N7O2
Molecular Weight477.49 g/mol
Exact Mass477.21
IUPAC Name1-cyano-2-[3-imino-2-(2-oxopyrrolidin-1-yl)-3-[4-(trifluoromethyl)phenyl]propyl]-3-[2-(2-oxopyrrolidin-1-yl)ethyl]guanidine
SMILES[H]/N=C(\c1ccc(C(F)(F)F)cc1)C(C/N=C(\NC#N)NCCN1CCCC1=O)N1CCCC1=O
InChIInChI=1S/C22H26F3N7O2/c23-22(24,25)16-7-5-15(6-8-16)20(27)17(32-11-2-4-19(32)34)13-29-21(30-14-26)28-9-12-31-10-1-3-18(31)33/h5-8,17,27H,1-4,9-13H2,(H2,28,29,30)/b27-20+
InChIKeyAYACOQKQEJYTTM-NHFJDJAPSA-N
XLogP1.70
TPSA124.68 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.49
LogP ≤ 51.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-cyano-3-[2-(2-fluorophenyl)ethyl]-2-[3-imino-2-(2-oxopyrrolidin-1-yl)-3-[4-(trifluoromethyl)phenyl]propyl]guanidine
CID 162580555
1-cyano-3-[2-(4-hydroxycyclohexa-1,5-dien-1-yl)ethyl]-2-[3-imino-2-(2-oxopyrrolidin-1-yl)-3-[4-(trifluoromethyl)phenyl]propyl]guanidine
CID 162580553
[3-[[[2-(2-chlorophenyl)ethylamino]-(cyanoamino)methylidene]amino]-2-(2-oxopyrrolidin-1-yl)-1-[4-(trifluoromethyl)phenyl]propylidene]azanium
CID 142988440
2-chloro-N-[2-(2-oxopyrrolidin-1-yl)ethyl]-5-(trifluoromethyl)benzamide
CID 90650316
4-[(2-oxopyrrolidin-1-yl)methyl]-N-[2-[4-(trifluoromethyl)phenyl]ethyl]benzamide
CID 51195842
4-(4-chloro-2-fluorophenyl)-N-[2-(2-oxopyrrolidin-1-yl)ethyl]benzamide
CID 121497318
4-[4-[(1R)-1-hydroxyethyl]phenyl]-N-[2-(2-oxopiperidin-1-yl)ethyl]benzamide
CID 126432469
1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111147967
2-methyl-1-[3-(2-oxopyrrolidin-1-yl)pentyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide
CID 111295718
1-ethyl-2-(3-methyl-2-phenylbutyl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide
CID 111147598
1-ethyl-3-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 111420167
N-[3-(2-oxopyrrolidin-1-yl)propyl]-3,5-bis(trifluoromethyl)benzamide
CID 78777407

Frequently Asked Questions

What is the IUPAC name of 1-cyano-2-[3-imino-2-(2-oxopyrrolidin-1-yl)-3-[4-(trifluoromethyl)phenyl]propyl]-3-[2-(2-oxopyrrolidin-1-yl)ethyl]guanidine?
The IUPAC name of 1-cyano-2-[3-imino-2-(2-oxopyrrolidin-1-yl)-3-[4-(trifluoromethyl)phenyl]propyl]-3-[2-(2-oxopyrrolidin-1-yl)ethyl]guanidine (CID 162580557) is 1-cyano-2-[3-imino-2-(2-oxopyrrolidin-1-yl)-3-[4-(trifluoromethyl)phenyl]propyl]-3-[2-(2-oxopyrrolidin-1-yl)ethyl]guanidine.
What is the SMILES notation for 1-cyano-2-[3-imino-2-(2-oxopyrrolidin-1-yl)-3-[4-(trifluoromethyl)phenyl]propyl]-3-[2-(2-oxopyrrolidin-1-yl)ethyl]guanidine?
The canonical SMILES for 1-cyano-2-[3-imino-2-(2-oxopyrrolidin-1-yl)-3-[4-(trifluoromethyl)phenyl]propyl]-3-[2-(2-oxopyrrolidin-1-yl)ethyl]guanidine is [H]/N=C(\c1ccc(C(F)(F)F)cc1)C(C/N=C(\NC#N)NCCN1CCCC1=O)N1CCCC1=O.
What is the InChIKey of 1-cyano-2-[3-imino-2-(2-oxopyrrolidin-1-yl)-3-[4-(trifluoromethyl)phenyl]propyl]-3-[2-(2-oxopyrrolidin-1-yl)ethyl]guanidine?
The InChIKey is AYACOQKQEJYTTM-NHFJDJAPSA-N. The full InChI is InChI=1S/C22H26F3N7O2/c23-22(24,25)16-7-5-15(6-8-16)20(27)17(32-11-2-4-19(32)34)13-29-21(30-14-26)28-9-12-31-10-1-3-18(31)33/h5-8,17,27H,1-4,9-13H2,(H2,28,29,30)/b27-20+.
What are the key properties of 1-cyano-2-[3-imino-2-(2-oxopyrrolidin-1-yl)-3-[4-(trifluoromethyl)phenyl]propyl]-3-[2-(2-oxopyrrolidin-1-yl)ethyl]guanidine?
1-cyano-2-[3-imino-2-(2-oxopyrrolidin-1-yl)-3-[4-(trifluoromethyl)phenyl]propyl]-3-[2-(2-oxopyrrolidin-1-yl)ethyl]guanidine has a molecular weight of 477.49 g/mol, XLogP of 1.70, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-2-[3-imino-2-(2-oxopyrrolidin-1-yl)-3-[4-(trifluoromethyl)phenyl]propyl]-3-[2-(2-oxopyrrolidin-1-yl)ethyl]guanidine is sourced from PubChem (CID 162580557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).