2-[3-[naphthalen-1-ylmethyl-[[4-[[pyridin-2-ylmethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]phenyl]methyl]amino]propyl]guanidine

C37H39F3N6 — CID 71552886

IUPAC2-[3-[naphthalen-1-ylmethyl-[[4-[[pyridin-2-ylmethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]phenyl]methyl]amino]propyl]guanidine
SMILESNC(N)=NCCCN(Cc1ccc(CN(Cc2ccc(C(F)(F)F)cc2)Cc2ccccn2)cc1)Cc1cccc2ccccc12
InChIInChI=1S/C37H39F3N6/c38-37(39,40)33-18-16-30(17-19-33)25-46(27-34-10-3-4-20-43-34)24-29-14-12-28(13-15-29)23-45(22-6-21-44-36(41)42)26-32-9-5-8-31-7-1-2-11-35(31)32/h1-5,7-20H,6,21-27H2,(H4,41,42,44)
InChIKeyHJYIRJMKRPJMGP-UHFFFAOYSA-N
MW624.76 g/mol
LogP7.12
Rot. Bonds14

About 2-[3-[naphthalen-1-ylmethyl-[[4-[[pyridin-2-ylmethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]phenyl]methyl]amino]propyl]guanidine

2-[3-[naphthalen-1-ylmethyl-[[4-[[pyridin-2-ylmethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]phenyl]methyl]amino]propyl]guanidine (PubChem CID 71552886) has the molecular formula C37H39F3N6 and a molecular weight of 624.76 g/mol. Its IUPAC name is 2-[3-[naphthalen-1-ylmethyl-[[4-[[pyridin-2-ylmethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]phenyl]methyl]amino]propyl]guanidine.

Molecular Properties

Compound Name2-[3-[naphthalen-1-ylmethyl-[[4-[[pyridin-2-ylmethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]phenyl]methyl]amino]propyl]guanidine
PubChem CID71552886
Molecular FormulaC37H39F3N6
Molecular Weight624.76 g/mol
Exact Mass624.32
IUPAC Name2-[3-[naphthalen-1-ylmethyl-[[4-[[pyridin-2-ylmethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]phenyl]methyl]amino]propyl]guanidine
SMILESNC(N)=NCCCN(Cc1ccc(CN(Cc2ccc(C(F)(F)F)cc2)Cc2ccccn2)cc1)Cc1cccc2ccccc12
InChIInChI=1S/C37H39F3N6/c38-37(39,40)33-18-16-30(17-19-33)25-46(27-34-10-3-4-20-43-34)24-29-14-12-28(13-15-29)23-45(22-6-21-44-36(41)42)26-32-9-5-8-31-7-1-2-11-35(31)32/h1-5,7-20H,6,21-27H2,(H4,41,42,44)
InChIKeyHJYIRJMKRPJMGP-UHFFFAOYSA-N
XLogP7.12
TPSA83.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.76
LogP ≤ 57.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[naphthalen-1-ylmethyl-[[4-[[pyridin-2-ylmethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]phenyl]methyl]amino]propyl]guanidine?
The IUPAC name of 2-[3-[naphthalen-1-ylmethyl-[[4-[[pyridin-2-ylmethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]phenyl]methyl]amino]propyl]guanidine (CID 71552886) is 2-[3-[naphthalen-1-ylmethyl-[[4-[[pyridin-2-ylmethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]phenyl]methyl]amino]propyl]guanidine.
What is the SMILES notation for 2-[3-[naphthalen-1-ylmethyl-[[4-[[pyridin-2-ylmethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]phenyl]methyl]amino]propyl]guanidine?
The canonical SMILES for 2-[3-[naphthalen-1-ylmethyl-[[4-[[pyridin-2-ylmethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]phenyl]methyl]amino]propyl]guanidine is NC(N)=NCCCN(Cc1ccc(CN(Cc2ccc(C(F)(F)F)cc2)Cc2ccccn2)cc1)Cc1cccc2ccccc12.
What is the InChIKey of 2-[3-[naphthalen-1-ylmethyl-[[4-[[pyridin-2-ylmethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]phenyl]methyl]amino]propyl]guanidine?
The InChIKey is HJYIRJMKRPJMGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H39F3N6/c38-37(39,40)33-18-16-30(17-19-33)25-46(27-34-10-3-4-20-43-34)24-29-14-12-28(13-15-29)23-45(22-6-21-44-36(41)42)26-32-9-5-8-31-7-1-2-11-35(31)32/h1-5,7-20H,6,21-27H2,(H4,41,42,44).
What are the key properties of 2-[3-[naphthalen-1-ylmethyl-[[4-[[pyridin-2-ylmethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]phenyl]methyl]amino]propyl]guanidine?
2-[3-[naphthalen-1-ylmethyl-[[4-[[pyridin-2-ylmethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]phenyl]methyl]amino]propyl]guanidine has a molecular weight of 624.76 g/mol, XLogP of 7.12, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[naphthalen-1-ylmethyl-[[4-[[pyridin-2-ylmethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]phenyl]methyl]amino]propyl]guanidine is sourced from PubChem (CID 71552886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).