3-[4-(4-methylsulfonylphenoxy)cyclohexyl]oxy-N-(1,1,1-trifluoropropan-2-ylidene)-8-azabicyclo[3.2.1]octane-8-carboximidamide

C24H32F3N3O4S — CID 123161831

IUPAC3-[4-(4-methylsulfonylphenoxy)cyclohexyl]oxy-N-(1,1,1-trifluoropropan-2-ylidene)-8-azabicyclo[3.2.1]octane-8-carboximidamide
SMILES[H]/N=C(\N=C(C)C(F)(F)F)N1C2CCC1CC(OC1CCC(Oc3ccc(S(C)(=O)=O)cc3)CC1)C2
InChIInChI=1S/C24H32F3N3O4S/c1-15(24(25,26)27)29-23(28)30-16-3-4-17(30)14-21(13-16)34-19-7-5-18(6-8-19)33-20-9-11-22(12-10-20)35(2,31)32/h9-12,16-19,21,28H,3-8,13-14H2,1-2H3/b28-23+,29-15?
InChIKeyDFIPMJMQBNPNAA-CLNCCOFOSA-N
MW515.60 g/mol
LogP4.75
Rot. Bonds5

About 3-[4-(4-methylsulfonylphenoxy)cyclohexyl]oxy-N-(1,1,1-trifluoropropan-2-ylidene)-8-azabicyclo[3.2.1]octane-8-carboximidamide

3-[4-(4-methylsulfonylphenoxy)cyclohexyl]oxy-N-(1,1,1-trifluoropropan-2-ylidene)-8-azabicyclo[3.2.1]octane-8-carboximidamide (PubChem CID 123161831) has the molecular formula C24H32F3N3O4S and a molecular weight of 515.60 g/mol. Its IUPAC name is 3-[4-(4-methylsulfonylphenoxy)cyclohexyl]oxy-N-(1,1,1-trifluoropropan-2-ylidene)-8-azabicyclo[3.2.1]octane-8-carboximidamide.

Molecular Properties

Compound Name3-[4-(4-methylsulfonylphenoxy)cyclohexyl]oxy-N-(1,1,1-trifluoropropan-2-ylidene)-8-azabicyclo[3.2.1]octane-8-carboximidamide
PubChem CID123161831
Molecular FormulaC24H32F3N3O4S
Molecular Weight515.60 g/mol
Exact Mass515.21
IUPAC Name3-[4-(4-methylsulfonylphenoxy)cyclohexyl]oxy-N-(1,1,1-trifluoropropan-2-ylidene)-8-azabicyclo[3.2.1]octane-8-carboximidamide
SMILES[H]/N=C(\N=C(C)C(F)(F)F)N1C2CCC1CC(OC1CCC(Oc3ccc(S(C)(=O)=O)cc3)CC1)C2
InChIInChI=1S/C24H32F3N3O4S/c1-15(24(25,26)27)29-23(28)30-16-3-4-17(30)14-21(13-16)34-19-7-5-18(6-8-19)33-20-9-11-22(12-10-20)35(2,31)32/h9-12,16-19,21,28H,3-8,13-14H2,1-2H3/b28-23+,29-15?
InChIKeyDFIPMJMQBNPNAA-CLNCCOFOSA-N
XLogP4.75
TPSA92.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.60
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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 3-[4-(4-methylsulfonylphenoxy)cyclohexyl]oxy-N-(1,1,1-trifluoropropan-2-ylidene)-8-azabicyclo[3.2.1]octane-8-carboximidamide?
The IUPAC name of 3-[4-(4-methylsulfonylphenoxy)cyclohexyl]oxy-N-(1,1,1-trifluoropropan-2-ylidene)-8-azabicyclo[3.2.1]octane-8-carboximidamide (CID 123161831) is 3-[4-(4-methylsulfonylphenoxy)cyclohexyl]oxy-N-(1,1,1-trifluoropropan-2-ylidene)-8-azabicyclo[3.2.1]octane-8-carboximidamide.
What is the SMILES notation for 3-[4-(4-methylsulfonylphenoxy)cyclohexyl]oxy-N-(1,1,1-trifluoropropan-2-ylidene)-8-azabicyclo[3.2.1]octane-8-carboximidamide?
The canonical SMILES for 3-[4-(4-methylsulfonylphenoxy)cyclohexyl]oxy-N-(1,1,1-trifluoropropan-2-ylidene)-8-azabicyclo[3.2.1]octane-8-carboximidamide is [H]/N=C(\N=C(C)C(F)(F)F)N1C2CCC1CC(OC1CCC(Oc3ccc(S(C)(=O)=O)cc3)CC1)C2.
What is the InChIKey of 3-[4-(4-methylsulfonylphenoxy)cyclohexyl]oxy-N-(1,1,1-trifluoropropan-2-ylidene)-8-azabicyclo[3.2.1]octane-8-carboximidamide?
The InChIKey is DFIPMJMQBNPNAA-CLNCCOFOSA-N. The full InChI is InChI=1S/C24H32F3N3O4S/c1-15(24(25,26)27)29-23(28)30-16-3-4-17(30)14-21(13-16)34-19-7-5-18(6-8-19)33-20-9-11-22(12-10-20)35(2,31)32/h9-12,16-19,21,28H,3-8,13-14H2,1-2H3/b28-23+,29-15?.
What are the key properties of 3-[4-(4-methylsulfonylphenoxy)cyclohexyl]oxy-N-(1,1,1-trifluoropropan-2-ylidene)-8-azabicyclo[3.2.1]octane-8-carboximidamide?
3-[4-(4-methylsulfonylphenoxy)cyclohexyl]oxy-N-(1,1,1-trifluoropropan-2-ylidene)-8-azabicyclo[3.2.1]octane-8-carboximidamide has a molecular weight of 515.60 g/mol, XLogP of 4.75, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-methylsulfonylphenoxy)cyclohexyl]oxy-N-(1,1,1-trifluoropropan-2-ylidene)-8-azabicyclo[3.2.1]octane-8-carboximidamide is sourced from PubChem (CID 123161831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).