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

C24H27F3N6O2 — CID 162580553

IUPAC1-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
SMILES[H]/N=C(\c1ccc(C(F)(F)F)cc1)C(C/N=C(\NC#N)NCCC1=CCC(O)C=C1)N1CCCC1=O
InChIInChI=1S/C24H27F3N6O2/c25-24(26,27)18-7-5-17(6-8-18)22(29)20(33-13-1-2-21(33)35)14-31-23(32-15-28)30-12-11-16-3-9-19(34)10-4-16/h3-9,19-20,29,34H,1-2,10-14H2,(H2,30,31,32)/b29-22+
InChIKeyYCISQWSRJRXJBW-QUPMIFSKSA-N
MW488.51 g/mol
LogP2.72
Rot. Bonds8

About 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

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 (PubChem CID 162580553) has the molecular formula C24H27F3N6O2 and a molecular weight of 488.51 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-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
PubChem CID162580553
Molecular FormulaC24H27F3N6O2
Molecular Weight488.51 g/mol
Exact Mass488.21
IUPAC Name1-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
SMILES[H]/N=C(\c1ccc(C(F)(F)F)cc1)C(C/N=C(\NC#N)NCCC1=CCC(O)C=C1)N1CCCC1=O
InChIInChI=1S/C24H27F3N6O2/c25-24(26,27)18-7-5-17(6-8-18)22(29)20(33-13-1-2-21(33)35)14-31-23(32-15-28)30-12-11-16-3-9-19(34)10-4-16/h3-9,19-20,29,34H,1-2,10-14H2,(H2,30,31,32)/b29-22+
InChIKeyYCISQWSRJRXJBW-QUPMIFSKSA-N
XLogP2.72
TPSA124.60 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.51
LogP ≤ 52.72
H-Bond Donors ≤ 54
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-2-[3-imino-2-(2-oxopyrrolidin-1-yl)-3-[4-(trifluoromethyl)phenyl]propyl]-3-[2-(2-oxopyrrolidin-1-yl)ethyl]guanidine
CID 162580557
1-cyano-3-[2-(2-fluorophenyl)ethyl]-2-[3-imino-2-(2-oxopyrrolidin-1-yl)-3-[4-(trifluoromethyl)phenyl]propyl]guanidine
CID 162580555
[3-[[[2-(2-chlorophenyl)ethylamino]-(cyanoamino)methylidene]amino]-2-(2-oxopyrrolidin-1-yl)-1-[4-(trifluoromethyl)phenyl]propylidene]azanium
CID 142988440
2-methyl-1-[3-(2-oxopyrrolidin-1-yl)pentyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide
CID 111295718
4-[(2-oxopyrrolidin-1-yl)methyl]-N-[2-[4-(trifluoromethyl)phenyl]ethyl]benzamide
CID 51195842
1-ethyl-2-[2-(4-methylpiperazin-1-yl)propyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide
CID 111295220
N'-[(2-bromophenyl)methyl]-N-cyano-4-(2-oxopyrrolidin-1-yl)-5-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazole-2-carboximidamide
CID 142988472
N-[2-[[N-ethyl-N'-(2-methylpropyl)carbamimidoyl]amino]ethyl]-4-(trifluoromethyl)benzamide;hydroiodide
CID 111178013
1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)pentyl]-2-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine
CID 111012607
(E)-5-(3-ethoxybutylamino)-5-[4-(2-oxopyrrolidin-1-yl)-5-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazol-2-yl]pent-4-enenitrile
CID 142988514
N-[2-[[N'-methyl-N-(2-piperidin-1-ylethyl)carbamimidoyl]amino]ethyl]-4-(trifluoromethyl)benzamide;hydroiodide
CID 111415880
1-ethyl-2-(2-methyl-3-morpholin-4-ylpropyl)-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine
CID 111837690

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [H]/N=C(\c1ccc(C(F)(F)F)cc1)C(C/N=C(\NC#N)NCCC1=CCC(O)C=C1)N1CCCC1=O.
What is the InChIKey of 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?
The InChIKey is YCISQWSRJRXJBW-QUPMIFSKSA-N. The full InChI is InChI=1S/C24H27F3N6O2/c25-24(26,27)18-7-5-17(6-8-18)22(29)20(33-13-1-2-21(33)35)14-31-23(32-15-28)30-12-11-16-3-9-19(34)10-4-16/h3-9,19-20,29,34H,1-2,10-14H2,(H2,30,31,32)/b29-22+.
What are the key properties of 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?
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 has a molecular weight of 488.51 g/mol, XLogP of 2.72, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 162580553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).