(cyclohexylideneamino) 2-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetate

C19H17F4N3O2S — CID 1146231

IUPAC(cyclohexylideneamino) 2-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetate
SMILESO=C(CSc1nc(-c2ccc(F)cc2)cc(C(F)(F)F)n1)ON=C1CCCCC1
InChIInChI=1S/C19H17F4N3O2S/c20-13-8-6-12(7-9-13)15-10-16(19(21,22)23)25-18(24-15)29-11-17(27)28-26-14-4-2-1-3-5-14/h6-10H,1-5,11H2
InChIKeyCIRQLYWXQJXZHO-UHFFFAOYSA-N
MW427.42 g/mol
LogP5.26
Rot. Bonds5

About (cyclohexylideneamino) 2-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetate

(cyclohexylideneamino) 2-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetate (PubChem CID 1146231) has the molecular formula C19H17F4N3O2S and a molecular weight of 427.42 g/mol. Its IUPAC name is (cyclohexylideneamino) 2-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetate.

Molecular Properties

Compound Name(cyclohexylideneamino) 2-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetate
PubChem CID1146231
Molecular FormulaC19H17F4N3O2S
Molecular Weight427.42 g/mol
Exact Mass427.10
IUPAC Name(cyclohexylideneamino) 2-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetate
SMILESO=C(CSc1nc(-c2ccc(F)cc2)cc(C(F)(F)F)n1)ON=C1CCCCC1
InChIInChI=1S/C19H17F4N3O2S/c20-13-8-6-12(7-9-13)15-10-16(19(21,22)23)25-18(24-15)29-11-17(27)28-26-14-4-2-1-3-5-14/h6-10H,1-5,11H2
InChIKeyCIRQLYWXQJXZHO-UHFFFAOYSA-N
XLogP5.26
TPSA64.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.42
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_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 (cyclohexylideneamino) 2-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetate?
The IUPAC name of (cyclohexylideneamino) 2-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetate (CID 1146231) is (cyclohexylideneamino) 2-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetate.
What is the SMILES notation for (cyclohexylideneamino) 2-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetate?
The canonical SMILES for (cyclohexylideneamino) 2-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetate is O=C(CSc1nc(-c2ccc(F)cc2)cc(C(F)(F)F)n1)ON=C1CCCCC1.
What is the InChIKey of (cyclohexylideneamino) 2-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetate?
The InChIKey is CIRQLYWXQJXZHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F4N3O2S/c20-13-8-6-12(7-9-13)15-10-16(19(21,22)23)25-18(24-15)29-11-17(27)28-26-14-4-2-1-3-5-14/h6-10H,1-5,11H2.
What are the key properties of (cyclohexylideneamino) 2-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetate?
(cyclohexylideneamino) 2-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetate has a molecular weight of 427.42 g/mol, XLogP of 5.26, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (cyclohexylideneamino) 2-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetate is sourced from PubChem (CID 1146231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).