1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[2-[cyclohexyl(methoxy)methyl]-5-(trifluoromethyl)phenyl]methyl]-2-(methylamino)guanidine

C27H31F9N4O — CID 143539115

IUPAC1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[2-[cyclohexyl(methoxy)methyl]-5-(trifluoromethyl)phenyl]methyl]-2-(methylamino)guanidine
SMILESCN/N=C(\N)N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)Cc1cc(C(F)(F)F)ccc1C(OC)C1CCCCC1
InChIInChI=1S/C27H31F9N4O/c1-38-39-24(37)40(14-16-10-20(26(31,32)33)13-21(11-16)27(34,35)36)15-18-12-19(25(28,29)30)8-9-22(18)23(41-2)17-6-4-3-5-7-17/h8-13,17,23,38H,3-7,14-15H2,1-2H3,(H2,37,39)
InChIKeyQEGVUDNKMNXBQZ-UHFFFAOYSA-N
MW598.55 g/mol
LogP7.46
Rot. Bonds8

About 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[2-[cyclohexyl(methoxy)methyl]-5-(trifluoromethyl)phenyl]methyl]-2-(methylamino)guanidine

1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[2-[cyclohexyl(methoxy)methyl]-5-(trifluoromethyl)phenyl]methyl]-2-(methylamino)guanidine (PubChem CID 143539115) has the molecular formula C27H31F9N4O and a molecular weight of 598.55 g/mol. Its IUPAC name is 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[2-[cyclohexyl(methoxy)methyl]-5-(trifluoromethyl)phenyl]methyl]-2-(methylamino)guanidine.

Molecular Properties

Compound Name1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[2-[cyclohexyl(methoxy)methyl]-5-(trifluoromethyl)phenyl]methyl]-2-(methylamino)guanidine
PubChem CID143539115
Molecular FormulaC27H31F9N4O
Molecular Weight598.55 g/mol
Exact Mass598.24
IUPAC Name1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[2-[cyclohexyl(methoxy)methyl]-5-(trifluoromethyl)phenyl]methyl]-2-(methylamino)guanidine
SMILESCN/N=C(\N)N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)Cc1cc(C(F)(F)F)ccc1C(OC)C1CCCCC1
InChIInChI=1S/C27H31F9N4O/c1-38-39-24(37)40(14-16-10-20(26(31,32)33)13-21(11-16)27(34,35)36)15-18-12-19(25(28,29)30)8-9-22(18)23(41-2)17-6-4-3-5-7-17/h8-13,17,23,38H,3-7,14-15H2,1-2H3,(H2,37,39)
InChIKeyQEGVUDNKMNXBQZ-UHFFFAOYSA-N
XLogP7.46
TPSA62.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.55
LogP ≤ 57.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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]-1-[[2-[cyclohexyl(methoxy)methyl]-5-(trifluoromethyl)phenyl]methyl]-2-(methylamino)guanidine?
The IUPAC name of 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[2-[cyclohexyl(methoxy)methyl]-5-(trifluoromethyl)phenyl]methyl]-2-(methylamino)guanidine (CID 143539115) is 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[2-[cyclohexyl(methoxy)methyl]-5-(trifluoromethyl)phenyl]methyl]-2-(methylamino)guanidine.
What is the SMILES notation for 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[2-[cyclohexyl(methoxy)methyl]-5-(trifluoromethyl)phenyl]methyl]-2-(methylamino)guanidine?
The canonical SMILES for 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[2-[cyclohexyl(methoxy)methyl]-5-(trifluoromethyl)phenyl]methyl]-2-(methylamino)guanidine is CN/N=C(\N)N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)Cc1cc(C(F)(F)F)ccc1C(OC)C1CCCCC1.
What is the InChIKey of 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[2-[cyclohexyl(methoxy)methyl]-5-(trifluoromethyl)phenyl]methyl]-2-(methylamino)guanidine?
The InChIKey is QEGVUDNKMNXBQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F9N4O/c1-38-39-24(37)40(14-16-10-20(26(31,32)33)13-21(11-16)27(34,35)36)15-18-12-19(25(28,29)30)8-9-22(18)23(41-2)17-6-4-3-5-7-17/h8-13,17,23,38H,3-7,14-15H2,1-2H3,(H2,37,39).
What are the key properties of 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[2-[cyclohexyl(methoxy)methyl]-5-(trifluoromethyl)phenyl]methyl]-2-(methylamino)guanidine?
1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[2-[cyclohexyl(methoxy)methyl]-5-(trifluoromethyl)phenyl]methyl]-2-(methylamino)guanidine has a molecular weight of 598.55 g/mol, XLogP of 7.46, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[2-[cyclohexyl(methoxy)methyl]-5-(trifluoromethyl)phenyl]methyl]-2-(methylamino)guanidine is sourced from PubChem (CID 143539115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).