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

C29H24F9N5 — CID 143233268

IUPAC2-[amino(methyl)amino]-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[2-naphthalen-1-yl-5-(trifluoromethyl)phenyl]methyl]guanidine
SMILESCN(N)/N=C(\N)N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)Cc1cc(C(F)(F)F)ccc1-c1cccc2ccccc12
InChIInChI=1S/C29H24F9N5/c1-42(40)41-26(39)43(15-17-11-21(28(33,34)35)14-22(12-17)29(36,37)38)16-19-13-20(27(30,31)32)9-10-24(19)25-8-4-6-18-5-2-3-7-23(18)25/h2-14H,15-16,40H2,1H3,(H2,39,41)
InChIKeyWNHLUNQZCFRQLM-UHFFFAOYSA-N
MW613.53 g/mol
LogP7.60
Rot. Bonds6

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

2-[amino(methyl)amino]-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[2-naphthalen-1-yl-5-(trifluoromethyl)phenyl]methyl]guanidine (PubChem CID 143233268) has the molecular formula C29H24F9N5 and a molecular weight of 613.53 g/mol. Its IUPAC name is 2-[amino(methyl)amino]-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[2-naphthalen-1-yl-5-(trifluoromethyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name2-[amino(methyl)amino]-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[2-naphthalen-1-yl-5-(trifluoromethyl)phenyl]methyl]guanidine
PubChem CID143233268
Molecular FormulaC29H24F9N5
Molecular Weight613.53 g/mol
Exact Mass613.19
IUPAC Name2-[amino(methyl)amino]-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[2-naphthalen-1-yl-5-(trifluoromethyl)phenyl]methyl]guanidine
SMILESCN(N)/N=C(\N)N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)Cc1cc(C(F)(F)F)ccc1-c1cccc2ccccc12
InChIInChI=1S/C29H24F9N5/c1-42(40)41-26(39)43(15-17-11-21(28(33,34)35)14-22(12-17)29(36,37)38)16-19-13-20(27(30,31)32)9-10-24(19)25-8-4-6-18-5-2-3-7-23(18)25/h2-14H,15-16,40H2,1H3,(H2,39,41)
InChIKeyWNHLUNQZCFRQLM-UHFFFAOYSA-N
XLogP7.60
TPSA70.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.53
LogP ≤ 57.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-naphthalen-1-yl-5-(trifluoromethyl)phenyl]methyl]guanidine?
The IUPAC name of 2-[amino(methyl)amino]-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[2-naphthalen-1-yl-5-(trifluoromethyl)phenyl]methyl]guanidine (CID 143233268) is 2-[amino(methyl)amino]-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[2-naphthalen-1-yl-5-(trifluoromethyl)phenyl]methyl]guanidine.
What is the SMILES notation for 2-[amino(methyl)amino]-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[2-naphthalen-1-yl-5-(trifluoromethyl)phenyl]methyl]guanidine?
The canonical SMILES for 2-[amino(methyl)amino]-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[2-naphthalen-1-yl-5-(trifluoromethyl)phenyl]methyl]guanidine is CN(N)/N=C(\N)N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)Cc1cc(C(F)(F)F)ccc1-c1cccc2ccccc12.
What is the InChIKey of 2-[amino(methyl)amino]-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[2-naphthalen-1-yl-5-(trifluoromethyl)phenyl]methyl]guanidine?
The InChIKey is WNHLUNQZCFRQLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24F9N5/c1-42(40)41-26(39)43(15-17-11-21(28(33,34)35)14-22(12-17)29(36,37)38)16-19-13-20(27(30,31)32)9-10-24(19)25-8-4-6-18-5-2-3-7-23(18)25/h2-14H,15-16,40H2,1H3,(H2,39,41).
What are the key properties of 2-[amino(methyl)amino]-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[2-naphthalen-1-yl-5-(trifluoromethyl)phenyl]methyl]guanidine?
2-[amino(methyl)amino]-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[2-naphthalen-1-yl-5-(trifluoromethyl)phenyl]methyl]guanidine has a molecular weight of 613.53 g/mol, XLogP of 7.60, 6 rotatable bonds, 2 hydrogen bond donors, and 3 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-naphthalen-1-yl-5-(trifluoromethyl)phenyl]methyl]guanidine is sourced from PubChem (CID 143233268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).