1-(5-cyano-4-methoxy-2-pyridinyl)-2-[3-methyl-3-[4-(trifluoromethyl)phenyl]butyl]guanidine

C20H22F3N5O — CID 155810912

IUPAC1-(5-cyano-4-methoxy-2-pyridinyl)-2-[3-methyl-3-[4-(trifluoromethyl)phenyl]butyl]guanidine
SMILESCOc1cc(N/C(N)=N/CCC(C)(C)c2ccc(C(F)(F)F)cc2)ncc1C#N
InChIInChI=1S/C20H22F3N5O/c1-19(2,14-4-6-15(7-5-14)20(21,22)23)8-9-26-18(25)28-17-10-16(29-3)13(11-24)12-27-17/h4-7,10,12H,8-9H2,1-3H3,(H3,25,26,27,28)
InChIKeyTZYFFYLWWVUYDK-UHFFFAOYSA-N
MW405.42 g/mol
LogP4.08
Rot. Bonds6

About 1-(5-cyano-4-methoxy-2-pyridinyl)-2-[3-methyl-3-[4-(trifluoromethyl)phenyl]butyl]guanidine

1-(5-cyano-4-methoxy-2-pyridinyl)-2-[3-methyl-3-[4-(trifluoromethyl)phenyl]butyl]guanidine (PubChem CID 155810912) has the molecular formula C20H22F3N5O and a molecular weight of 405.42 g/mol. Its IUPAC name is 1-(5-cyano-4-methoxy-2-pyridinyl)-2-[3-methyl-3-[4-(trifluoromethyl)phenyl]butyl]guanidine.

Molecular Properties

Compound Name1-(5-cyano-4-methoxy-2-pyridinyl)-2-[3-methyl-3-[4-(trifluoromethyl)phenyl]butyl]guanidine
PubChem CID155810912
Molecular FormulaC20H22F3N5O
Molecular Weight405.42 g/mol
Exact Mass405.18
IUPAC Name1-(5-cyano-4-methoxy-2-pyridinyl)-2-[3-methyl-3-[4-(trifluoromethyl)phenyl]butyl]guanidine
SMILESCOc1cc(N/C(N)=N/CCC(C)(C)c2ccc(C(F)(F)F)cc2)ncc1C#N
InChIInChI=1S/C20H22F3N5O/c1-19(2,14-4-6-15(7-5-14)20(21,22)23)8-9-26-18(25)28-17-10-16(29-3)13(11-24)12-27-17/h4-7,10,12H,8-9H2,1-3H3,(H3,25,26,27,28)
InChIKeyTZYFFYLWWVUYDK-UHFFFAOYSA-N
XLogP4.08
TPSA96.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.42
LogP ≤ 54.08
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-(5-cyano-4-methoxy-2-pyridinyl)-2-[3-methyl-3-[4-(trifluoromethyl)phenyl]butyl]guanidine?
The IUPAC name of 1-(5-cyano-4-methoxy-2-pyridinyl)-2-[3-methyl-3-[4-(trifluoromethyl)phenyl]butyl]guanidine (CID 155810912) is 1-(5-cyano-4-methoxy-2-pyridinyl)-2-[3-methyl-3-[4-(trifluoromethyl)phenyl]butyl]guanidine.
What is the SMILES notation for 1-(5-cyano-4-methoxy-2-pyridinyl)-2-[3-methyl-3-[4-(trifluoromethyl)phenyl]butyl]guanidine?
The canonical SMILES for 1-(5-cyano-4-methoxy-2-pyridinyl)-2-[3-methyl-3-[4-(trifluoromethyl)phenyl]butyl]guanidine is COc1cc(N/C(N)=N/CCC(C)(C)c2ccc(C(F)(F)F)cc2)ncc1C#N.
What is the InChIKey of 1-(5-cyano-4-methoxy-2-pyridinyl)-2-[3-methyl-3-[4-(trifluoromethyl)phenyl]butyl]guanidine?
The InChIKey is TZYFFYLWWVUYDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3N5O/c1-19(2,14-4-6-15(7-5-14)20(21,22)23)8-9-26-18(25)28-17-10-16(29-3)13(11-24)12-27-17/h4-7,10,12H,8-9H2,1-3H3,(H3,25,26,27,28).
What are the key properties of 1-(5-cyano-4-methoxy-2-pyridinyl)-2-[3-methyl-3-[4-(trifluoromethyl)phenyl]butyl]guanidine?
1-(5-cyano-4-methoxy-2-pyridinyl)-2-[3-methyl-3-[4-(trifluoromethyl)phenyl]butyl]guanidine has a molecular weight of 405.42 g/mol, XLogP of 4.08, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-cyano-4-methoxy-2-pyridinyl)-2-[3-methyl-3-[4-(trifluoromethyl)phenyl]butyl]guanidine is sourced from PubChem (CID 155810912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).