1-[(5-cyano-2-fluorophenyl)methyl]-3-[1-[4-(difluoromethoxy)phenyl]piperidin-3-yl]-2-methylguanidine

C22H24F3N5O — CID 111998119

IUPAC1-[(5-cyano-2-fluorophenyl)methyl]-3-[1-[4-(difluoromethoxy)phenyl]piperidin-3-yl]-2-methylguanidine
SMILESC/N=C(\NCc1cc(C#N)ccc1F)NC1CCCN(c2ccc(OC(F)F)cc2)C1
InChIInChI=1S/C22H24F3N5O/c1-27-22(28-13-16-11-15(12-26)4-9-20(16)23)29-17-3-2-10-30(14-17)18-5-7-19(8-6-18)31-21(24)25/h4-9,11,17,21H,2-3,10,13-14H2,1H3,(H2,27,28,29)
InChIKeyHKASKFGRGFPIPO-UHFFFAOYSA-N
MW431.46 g/mol
LogP3.63
Rot. Bonds6

About 1-[(5-cyano-2-fluorophenyl)methyl]-3-[1-[4-(difluoromethoxy)phenyl]piperidin-3-yl]-2-methylguanidine

1-[(5-cyano-2-fluorophenyl)methyl]-3-[1-[4-(difluoromethoxy)phenyl]piperidin-3-yl]-2-methylguanidine (PubChem CID 111998119) has the molecular formula C22H24F3N5O and a molecular weight of 431.46 g/mol. Its IUPAC name is 1-[(5-cyano-2-fluorophenyl)methyl]-3-[1-[4-(difluoromethoxy)phenyl]piperidin-3-yl]-2-methylguanidine.

Molecular Properties

Compound Name1-[(5-cyano-2-fluorophenyl)methyl]-3-[1-[4-(difluoromethoxy)phenyl]piperidin-3-yl]-2-methylguanidine
PubChem CID111998119
Molecular FormulaC22H24F3N5O
Molecular Weight431.46 g/mol
Exact Mass431.19
IUPAC Name1-[(5-cyano-2-fluorophenyl)methyl]-3-[1-[4-(difluoromethoxy)phenyl]piperidin-3-yl]-2-methylguanidine
SMILESC/N=C(\NCc1cc(C#N)ccc1F)NC1CCCN(c2ccc(OC(F)F)cc2)C1
InChIInChI=1S/C22H24F3N5O/c1-27-22(28-13-16-11-15(12-26)4-9-20(16)23)29-17-3-2-10-30(14-17)18-5-7-19(8-6-18)31-21(24)25/h4-9,11,17,21H,2-3,10,13-14H2,1H3,(H2,27,28,29)
InChIKeyHKASKFGRGFPIPO-UHFFFAOYSA-N
XLogP3.63
TPSA72.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.46
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[(5-cyano-2-fluorophenyl)methyl]-1-ethyl-3-[1-(3-methoxyphenyl)piperidin-3-yl]guanidine;hydroiodide
CID 111996080
3-[[N-[(5-cyano-2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-propan-2-ylcyclohexane-1-carboxamide;hydroiodide
CID 111994736
1-[(5-cyano-2-fluorophenyl)methyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide
CID 109438224
1-[(5-cyano-2-fluorophenyl)methyl]-3-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-2-methylguanidine;hydroiodide
CID 111992392
1-[(5-cyano-2-fluorophenyl)methyl]-2-methyl-3-(2-methylcyclopropyl)guanidine;hydroiodide
CID 111521610
1-[(5-cyano-2-fluorophenyl)methyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine
CID 111498263
2-[(5-cyano-2-fluorophenyl)methyl]-1-ethyl-3-[1-(1-methylpyrazol-4-yl)piperidin-3-yl]guanidine;hydroiodide
CID 111997004
N-[(5-cyano-2-fluorophenyl)methyl]-4-(4-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111498417
1-[[3-(difluoromethoxy)phenyl]methyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide
CID 111910242
1-[(5-cyano-2-fluorophenyl)methyl]-3-[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]-2-methylguanidine
CID 111993239
1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine
CID 111925547
N-[1-[4-(difluoromethoxy)phenyl]piperidin-3-yl]-2-methylsulfanylacetamide
CID 71994057

Frequently Asked Questions

What is the IUPAC name of 1-[(5-cyano-2-fluorophenyl)methyl]-3-[1-[4-(difluoromethoxy)phenyl]piperidin-3-yl]-2-methylguanidine?
The IUPAC name of 1-[(5-cyano-2-fluorophenyl)methyl]-3-[1-[4-(difluoromethoxy)phenyl]piperidin-3-yl]-2-methylguanidine (CID 111998119) is 1-[(5-cyano-2-fluorophenyl)methyl]-3-[1-[4-(difluoromethoxy)phenyl]piperidin-3-yl]-2-methylguanidine.
What is the SMILES notation for 1-[(5-cyano-2-fluorophenyl)methyl]-3-[1-[4-(difluoromethoxy)phenyl]piperidin-3-yl]-2-methylguanidine?
The canonical SMILES for 1-[(5-cyano-2-fluorophenyl)methyl]-3-[1-[4-(difluoromethoxy)phenyl]piperidin-3-yl]-2-methylguanidine is C/N=C(\NCc1cc(C#N)ccc1F)NC1CCCN(c2ccc(OC(F)F)cc2)C1.
What is the InChIKey of 1-[(5-cyano-2-fluorophenyl)methyl]-3-[1-[4-(difluoromethoxy)phenyl]piperidin-3-yl]-2-methylguanidine?
The InChIKey is HKASKFGRGFPIPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F3N5O/c1-27-22(28-13-16-11-15(12-26)4-9-20(16)23)29-17-3-2-10-30(14-17)18-5-7-19(8-6-18)31-21(24)25/h4-9,11,17,21H,2-3,10,13-14H2,1H3,(H2,27,28,29).
What are the key properties of 1-[(5-cyano-2-fluorophenyl)methyl]-3-[1-[4-(difluoromethoxy)phenyl]piperidin-3-yl]-2-methylguanidine?
1-[(5-cyano-2-fluorophenyl)methyl]-3-[1-[4-(difluoromethoxy)phenyl]piperidin-3-yl]-2-methylguanidine has a molecular weight of 431.46 g/mol, XLogP of 3.63, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-cyano-2-fluorophenyl)methyl]-3-[1-[4-(difluoromethoxy)phenyl]piperidin-3-yl]-2-methylguanidine is sourced from PubChem (CID 111998119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).