1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-methyl-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine

C21H23F4N5O — CID 111889235

IUPAC1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-methyl-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine
SMILESC/N=C(\NCc1ccc(N2CCNC(=O)C2)cc1)NCc1ccc(F)cc1C(F)(F)F
InChIInChI=1S/C21H23F4N5O/c1-26-20(29-12-15-4-5-16(22)10-18(15)21(23,24)25)28-11-14-2-6-17(7-3-14)30-9-8-27-19(31)13-30/h2-7,10H,8-9,11-13H2,1H3,(H,27,31)(H2,26,28,29)
InChIKeyDQTMBLPYNVQNRD-UHFFFAOYSA-N
MW437.44 g/mol
LogP2.65
Rot. Bonds5

About 1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-methyl-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine

1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-methyl-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine (PubChem CID 111889235) has the molecular formula C21H23F4N5O and a molecular weight of 437.44 g/mol. Its IUPAC name is 1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-methyl-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-methyl-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine
PubChem CID111889235
Molecular FormulaC21H23F4N5O
Molecular Weight437.44 g/mol
Exact Mass437.18
IUPAC Name1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-methyl-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine
SMILESC/N=C(\NCc1ccc(N2CCNC(=O)C2)cc1)NCc1ccc(F)cc1C(F)(F)F
InChIInChI=1S/C21H23F4N5O/c1-26-20(29-12-15-4-5-16(22)10-18(15)21(23,24)25)28-11-14-2-6-17(7-3-14)30-9-8-27-19(31)13-30/h2-7,10H,8-9,11-13H2,1H3,(H,27,31)(H2,26,28,29)
InChIKeyDQTMBLPYNVQNRD-UHFFFAOYSA-N
XLogP2.65
TPSA68.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.44
LogP ≤ 52.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111230520
1-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-2-methyl-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111569308
2-methyl-1-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111268306
1-benzyl-2-methyl-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine
CID 110954064
1-[(2-methoxyphenyl)methyl]-2-methyl-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111217822
1-[(4-methoxyphenyl)methyl]-2-methyl-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine
CID 111182203
1-[2-(4-fluorophenoxy)propyl]-2-methyl-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111678555
2-methyl-1-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-3-[(2-prop-2-enoxyphenyl)methyl]guanidine
CID 111556454
1-[2-(2-fluorophenoxy)propyl]-2-methyl-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine
CID 111684742
1-(2,2-diphenylethyl)-2-methyl-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111356831
1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine
CID 109469049
1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111169867

Frequently Asked Questions

What is the IUPAC name of 1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-methyl-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine?
The IUPAC name of 1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-methyl-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine (CID 111889235) is 1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-methyl-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-methyl-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine?
The canonical SMILES for 1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-methyl-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine is C/N=C(\NCc1ccc(N2CCNC(=O)C2)cc1)NCc1ccc(F)cc1C(F)(F)F.
What is the InChIKey of 1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-methyl-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine?
The InChIKey is DQTMBLPYNVQNRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F4N5O/c1-26-20(29-12-15-4-5-16(22)10-18(15)21(23,24)25)28-11-14-2-6-17(7-3-14)30-9-8-27-19(31)13-30/h2-7,10H,8-9,11-13H2,1H3,(H,27,31)(H2,26,28,29).
What are the key properties of 1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-methyl-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine?
1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-methyl-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine has a molecular weight of 437.44 g/mol, XLogP of 2.65, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-methyl-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine is sourced from PubChem (CID 111889235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).