[(Z)-1-pyridin-4-ylethylideneamino] 4-[4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylbutanoate

C23H21F3N4O5S — CID 92906679

IUPAC[(Z)-1-pyridin-4-ylethylideneamino] 4-[4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylbutanoate
SMILESCOc1ccccc1-c1cc(C(F)(F)F)nc(S(=O)(=O)CCCC(=O)O/N=C(/C)c2ccncc2)n1
InChIInChI=1S/C23H21F3N4O5S/c1-15(16-9-11-27-12-10-16)30-35-21(31)8-5-13-36(32,33)22-28-18(14-20(29-22)23(24,25)26)17-6-3-4-7-19(17)34-2/h3-4,6-7,9-12,14H,5,8,13H2,1-2H3/b30-15-
InChIKeyFSYPDLCJBOCORX-MNDYBZJGSA-N
MW522.51 g/mol
LogP4.09
Rot. Bonds9

About [(Z)-1-pyridin-4-ylethylideneamino] 4-[4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylbutanoate

[(Z)-1-pyridin-4-ylethylideneamino] 4-[4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylbutanoate (PubChem CID 92906679) has the molecular formula C23H21F3N4O5S and a molecular weight of 522.51 g/mol. Its IUPAC name is [(Z)-1-pyridin-4-ylethylideneamino] 4-[4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylbutanoate.

Molecular Properties

Compound Name[(Z)-1-pyridin-4-ylethylideneamino] 4-[4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylbutanoate
PubChem CID92906679
Molecular FormulaC23H21F3N4O5S
Molecular Weight522.51 g/mol
Exact Mass522.12
IUPAC Name[(Z)-1-pyridin-4-ylethylideneamino] 4-[4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylbutanoate
SMILESCOc1ccccc1-c1cc(C(F)(F)F)nc(S(=O)(=O)CCCC(=O)O/N=C(/C)c2ccncc2)n1
InChIInChI=1S/C23H21F3N4O5S/c1-15(16-9-11-27-12-10-16)30-35-21(31)8-5-13-36(32,33)22-28-18(14-20(29-22)23(24,25)26)17-6-3-4-7-19(17)34-2/h3-4,6-7,9-12,14H,5,8,13H2,1-2H3/b30-15-
InChIKeyFSYPDLCJBOCORX-MNDYBZJGSA-N
XLogP4.09
TPSA120.70 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.51
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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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Related Compounds

4-[4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl-N-[2-(trifluoromethyl)phenyl]butanamide
CID 3442513
[1-(1,3-benzodioxol-5-yl)ethenylamino] 4-[4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylbutanoate
CID 5080782
4-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl-N-(5-methyl-1,2-oxazol-3-yl)butanamide
CID 5080792
N-benzyl-3-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylpropanamide
CID 3148404
3-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl-N-propylpropanamide
CID 3148400
N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-4-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylbutanamide
CID 17026517
2-O-ethyl 4-O-methyl 5-[4-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylbutanoylamino]-3-methylthiophene-2,4-dicarboxylate
CID 17382040
[(Z)-1-pyridin-4-ylethylideneamino] 2-ethoxybenzoate
CID 6250549
N-cyclopentyl-4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-amine
CID 4603788
(1-pyridin-4-ylethylideneamino) acetate
CID 585758
ethyl 2-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylacetate
CID 2980973
methyl 3-[2-methylsulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]benzoate
CID 134201879

Frequently Asked Questions

What is the IUPAC name of [(Z)-1-pyridin-4-ylethylideneamino] 4-[4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylbutanoate?
The IUPAC name of [(Z)-1-pyridin-4-ylethylideneamino] 4-[4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylbutanoate (CID 92906679) is [(Z)-1-pyridin-4-ylethylideneamino] 4-[4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylbutanoate.
What is the SMILES notation for [(Z)-1-pyridin-4-ylethylideneamino] 4-[4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylbutanoate?
The canonical SMILES for [(Z)-1-pyridin-4-ylethylideneamino] 4-[4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylbutanoate is COc1ccccc1-c1cc(C(F)(F)F)nc(S(=O)(=O)CCCC(=O)O/N=C(/C)c2ccncc2)n1.
What is the InChIKey of [(Z)-1-pyridin-4-ylethylideneamino] 4-[4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylbutanoate?
The InChIKey is FSYPDLCJBOCORX-MNDYBZJGSA-N. The full InChI is InChI=1S/C23H21F3N4O5S/c1-15(16-9-11-27-12-10-16)30-35-21(31)8-5-13-36(32,33)22-28-18(14-20(29-22)23(24,25)26)17-6-3-4-7-19(17)34-2/h3-4,6-7,9-12,14H,5,8,13H2,1-2H3/b30-15-.
What are the key properties of [(Z)-1-pyridin-4-ylethylideneamino] 4-[4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylbutanoate?
[(Z)-1-pyridin-4-ylethylideneamino] 4-[4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylbutanoate has a molecular weight of 522.51 g/mol, XLogP of 4.09, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-1-pyridin-4-ylethylideneamino] 4-[4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylbutanoate is sourced from PubChem (CID 92906679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).