1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(methylamino)-1-[[2-[1-(3-methylmorpholin-4-yl)propyl]-5-(trifluoromethyl)phenyl]methyl]guanidine

C27H32F9N5O — CID 143538955

IUPAC1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(methylamino)-1-[[2-[1-(3-methylmorpholin-4-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/NC)N1CCOCC1C
InChIInChI=1S/C27H32F9N5O/c1-4-23(41-7-8-42-15-16(41)2)22-6-5-19(25(28,29)30)11-18(22)14-40(24(37)39-38-3)13-17-9-20(26(31,32)33)12-21(10-17)27(34,35)36/h5-6,9-12,16,23,38H,4,7-8,13-15H2,1-3H3,(H2,37,39)
InChIKeyQTKHDSBMNKTKSW-UHFFFAOYSA-N
MW613.57 g/mol
LogP6.37
Rot. Bonds8

About 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(methylamino)-1-[[2-[1-(3-methylmorpholin-4-yl)propyl]-5-(trifluoromethyl)phenyl]methyl]guanidine

1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(methylamino)-1-[[2-[1-(3-methylmorpholin-4-yl)propyl]-5-(trifluoromethyl)phenyl]methyl]guanidine (PubChem CID 143538955) has the molecular formula C27H32F9N5O and a molecular weight of 613.57 g/mol. Its IUPAC name is 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(methylamino)-1-[[2-[1-(3-methylmorpholin-4-yl)propyl]-5-(trifluoromethyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(methylamino)-1-[[2-[1-(3-methylmorpholin-4-yl)propyl]-5-(trifluoromethyl)phenyl]methyl]guanidine
PubChem CID143538955
Molecular FormulaC27H32F9N5O
Molecular Weight613.57 g/mol
Exact Mass613.25
IUPAC Name1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(methylamino)-1-[[2-[1-(3-methylmorpholin-4-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/NC)N1CCOCC1C
InChIInChI=1S/C27H32F9N5O/c1-4-23(41-7-8-42-15-16(41)2)22-6-5-19(25(28,29)30)11-18(22)14-40(24(37)39-38-3)13-17-9-20(26(31,32)33)12-21(10-17)27(34,35)36/h5-6,9-12,16,23,38H,4,7-8,13-15H2,1-3H3,(H2,37,39)
InChIKeyQTKHDSBMNKTKSW-UHFFFAOYSA-N
XLogP6.37
TPSA66.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.57
LogP ≤ 56.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(methylamino)-1-[[2-[1-(3-methylmorpholin-4-yl)propyl]-5-(trifluoromethyl)phenyl]methyl]guanidine?
The IUPAC name of 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(methylamino)-1-[[2-[1-(3-methylmorpholin-4-yl)propyl]-5-(trifluoromethyl)phenyl]methyl]guanidine (CID 143538955) is 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(methylamino)-1-[[2-[1-(3-methylmorpholin-4-yl)propyl]-5-(trifluoromethyl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(methylamino)-1-[[2-[1-(3-methylmorpholin-4-yl)propyl]-5-(trifluoromethyl)phenyl]methyl]guanidine?
The canonical SMILES for 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(methylamino)-1-[[2-[1-(3-methylmorpholin-4-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/NC)N1CCOCC1C.
What is the InChIKey of 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(methylamino)-1-[[2-[1-(3-methylmorpholin-4-yl)propyl]-5-(trifluoromethyl)phenyl]methyl]guanidine?
The InChIKey is QTKHDSBMNKTKSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32F9N5O/c1-4-23(41-7-8-42-15-16(41)2)22-6-5-19(25(28,29)30)11-18(22)14-40(24(37)39-38-3)13-17-9-20(26(31,32)33)12-21(10-17)27(34,35)36/h5-6,9-12,16,23,38H,4,7-8,13-15H2,1-3H3,(H2,37,39).
What are the key properties of 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(methylamino)-1-[[2-[1-(3-methylmorpholin-4-yl)propyl]-5-(trifluoromethyl)phenyl]methyl]guanidine?
1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(methylamino)-1-[[2-[1-(3-methylmorpholin-4-yl)propyl]-5-(trifluoromethyl)phenyl]methyl]guanidine has a molecular weight of 613.57 g/mol, XLogP of 6.37, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(methylamino)-1-[[2-[1-(3-methylmorpholin-4-yl)propyl]-5-(trifluoromethyl)phenyl]methyl]guanidine is sourced from PubChem (CID 143538955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).