2-[amino(methyl)amino]-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[2-[1-[3-(hydroxymethyl)piperidin-1-yl]propyl]-5-(trifluoromethyl)phenyl]methyl]guanidine

C28H35F9N6O — CID 89334785

IUPAC2-[amino(methyl)amino]-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[2-[1-[3-(hydroxymethyl)piperidin-1-yl]propyl]-5-(trifluoromethyl)phenyl]methyl]guanidine
SMILESCCC(c1ccc(C(F)(F)F)cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)/C(N)=N/N(C)N)N1CCCC(CO)C1
InChIInChI=1S/C28H35F9N6O/c1-3-24(42-8-4-5-17(13-42)16-44)23-7-6-20(26(29,30)31)11-19(23)15-43(25(38)40-41(2)39)14-18-9-21(27(32,33)34)12-22(10-18)28(35,36)37/h6-7,9-12,17,24,44H,3-5,8,13-16,39H2,1-2H3,(H2,38,40)
InChIKeyRYOTWNIMGZXTGH-UHFFFAOYSA-N
MW642.61 g/mol
LogP5.94
Rot. Bonds9

About 2-[amino(methyl)amino]-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[2-[1-[3-(hydroxymethyl)piperidin-1-yl]propyl]-5-(trifluoromethyl)phenyl]methyl]guanidine

2-[amino(methyl)amino]-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[2-[1-[3-(hydroxymethyl)piperidin-1-yl]propyl]-5-(trifluoromethyl)phenyl]methyl]guanidine (PubChem CID 89334785) has the molecular formula C28H35F9N6O and a molecular weight of 642.61 g/mol. Its IUPAC name is 2-[amino(methyl)amino]-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[2-[1-[3-(hydroxymethyl)piperidin-1-yl]propyl]-5-(trifluoromethyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name2-[amino(methyl)amino]-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[2-[1-[3-(hydroxymethyl)piperidin-1-yl]propyl]-5-(trifluoromethyl)phenyl]methyl]guanidine
PubChem CID89334785
Molecular FormulaC28H35F9N6O
Molecular Weight642.61 g/mol
Exact Mass642.27
IUPAC Name2-[amino(methyl)amino]-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[2-[1-[3-(hydroxymethyl)piperidin-1-yl]propyl]-5-(trifluoromethyl)phenyl]methyl]guanidine
SMILESCCC(c1ccc(C(F)(F)F)cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)/C(N)=N/N(C)N)N1CCCC(CO)C1
InChIInChI=1S/C28H35F9N6O/c1-3-24(42-8-4-5-17(13-42)16-44)23-7-6-20(26(29,30)31)11-19(23)15-43(25(38)40-41(2)39)14-18-9-21(27(32,33)34)12-22(10-18)28(35,36)37/h6-7,9-12,17,24,44H,3-5,8,13-16,39H2,1-2H3,(H2,38,40)
InChIKeyRYOTWNIMGZXTGH-UHFFFAOYSA-N
XLogP5.94
TPSA94.35 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.61
LogP ≤ 55.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[amino(methyl)amino]-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[2-[1-[3-(hydroxymethyl)piperidin-1-yl]propyl]-5-(trifluoromethyl)phenyl]methyl]guanidine?
The IUPAC name of 2-[amino(methyl)amino]-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[2-[1-[3-(hydroxymethyl)piperidin-1-yl]propyl]-5-(trifluoromethyl)phenyl]methyl]guanidine (CID 89334785) is 2-[amino(methyl)amino]-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[2-[1-[3-(hydroxymethyl)piperidin-1-yl]propyl]-5-(trifluoromethyl)phenyl]methyl]guanidine.
What is the SMILES notation for 2-[amino(methyl)amino]-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[2-[1-[3-(hydroxymethyl)piperidin-1-yl]propyl]-5-(trifluoromethyl)phenyl]methyl]guanidine?
The canonical SMILES for 2-[amino(methyl)amino]-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[2-[1-[3-(hydroxymethyl)piperidin-1-yl]propyl]-5-(trifluoromethyl)phenyl]methyl]guanidine is CCC(c1ccc(C(F)(F)F)cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)/C(N)=N/N(C)N)N1CCCC(CO)C1.
What is the InChIKey of 2-[amino(methyl)amino]-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[2-[1-[3-(hydroxymethyl)piperidin-1-yl]propyl]-5-(trifluoromethyl)phenyl]methyl]guanidine?
The InChIKey is RYOTWNIMGZXTGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35F9N6O/c1-3-24(42-8-4-5-17(13-42)16-44)23-7-6-20(26(29,30)31)11-19(23)15-43(25(38)40-41(2)39)14-18-9-21(27(32,33)34)12-22(10-18)28(35,36)37/h6-7,9-12,17,24,44H,3-5,8,13-16,39H2,1-2H3,(H2,38,40).
What are the key properties of 2-[amino(methyl)amino]-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[2-[1-[3-(hydroxymethyl)piperidin-1-yl]propyl]-5-(trifluoromethyl)phenyl]methyl]guanidine?
2-[amino(methyl)amino]-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[2-[1-[3-(hydroxymethyl)piperidin-1-yl]propyl]-5-(trifluoromethyl)phenyl]methyl]guanidine has a molecular weight of 642.61 g/mol, XLogP of 5.94, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[amino(methyl)amino]-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[2-[1-[3-(hydroxymethyl)piperidin-1-yl]propyl]-5-(trifluoromethyl)phenyl]methyl]guanidine is sourced from PubChem (CID 89334785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).