[(Z)-[1,1,1-trifluoro-3-oxo-3-[4-[4-[(2Z)-3,3,3-trifluoro-2-(pyrrolidine-1-carbonyloxyimino)propanoyl]phenyl]sulfanylphenyl]propan-2-ylidene]amino] pyrrolidine-1-carboxylate

C28H24F6N4O6S — CID 155208301

IUPAC[(Z)-[1,1,1-trifluoro-3-oxo-3-[4-[4-[(2Z)-3,3,3-trifluoro-2-(pyrrolidine-1-carbonyloxyimino)propanoyl]phenyl]sulfanylphenyl]propan-2-ylidene]amino] pyrrolidine-1-carboxylate
SMILESO=C(/C(=N/OC(=O)N1CCCC1)C(F)(F)F)c1ccc(Sc2ccc(C(=O)/C(=N/OC(=O)N3CCCC3)C(F)(F)F)cc2)cc1
InChIInChI=1S/C28H24F6N4O6S/c29-27(30,31)23(35-43-25(41)37-13-1-2-14-37)21(39)17-5-9-19(10-6-17)45-20-11-7-18(8-12-20)22(40)24(28(32,33)34)36-44-26(42)38-15-3-4-16-38/h5-12H,1-4,13-16H2/b35-23-,36-24-
InChIKeyTYVVGKOWKCIWOX-RXCNPGAZSA-N
MW658.58 g/mol
LogP6.50
Rot. Bonds8

About [(Z)-[1,1,1-trifluoro-3-oxo-3-[4-[4-[(2Z)-3,3,3-trifluoro-2-(pyrrolidine-1-carbonyloxyimino)propanoyl]phenyl]sulfanylphenyl]propan-2-ylidene]amino] pyrrolidine-1-carboxylate

[(Z)-[1,1,1-trifluoro-3-oxo-3-[4-[4-[(2Z)-3,3,3-trifluoro-2-(pyrrolidine-1-carbonyloxyimino)propanoyl]phenyl]sulfanylphenyl]propan-2-ylidene]amino] pyrrolidine-1-carboxylate (PubChem CID 155208301) has the molecular formula C28H24F6N4O6S and a molecular weight of 658.58 g/mol. Its IUPAC name is [(Z)-[1,1,1-trifluoro-3-oxo-3-[4-[4-[(2Z)-3,3,3-trifluoro-2-(pyrrolidine-1-carbonyloxyimino)propanoyl]phenyl]sulfanylphenyl]propan-2-ylidene]amino] pyrrolidine-1-carboxylate.

Molecular Properties

Compound Name[(Z)-[1,1,1-trifluoro-3-oxo-3-[4-[4-[(2Z)-3,3,3-trifluoro-2-(pyrrolidine-1-carbonyloxyimino)propanoyl]phenyl]sulfanylphenyl]propan-2-ylidene]amino] pyrrolidine-1-carboxylate
PubChem CID155208301
Molecular FormulaC28H24F6N4O6S
Molecular Weight658.58 g/mol
Exact Mass658.13
IUPAC Name[(Z)-[1,1,1-trifluoro-3-oxo-3-[4-[4-[(2Z)-3,3,3-trifluoro-2-(pyrrolidine-1-carbonyloxyimino)propanoyl]phenyl]sulfanylphenyl]propan-2-ylidene]amino] pyrrolidine-1-carboxylate
SMILESO=C(/C(=N/OC(=O)N1CCCC1)C(F)(F)F)c1ccc(Sc2ccc(C(=O)/C(=N/OC(=O)N3CCCC3)C(F)(F)F)cc2)cc1
InChIInChI=1S/C28H24F6N4O6S/c29-27(30,31)23(35-43-25(41)37-13-1-2-14-37)21(39)17-5-9-19(10-6-17)45-20-11-7-18(8-12-20)22(40)24(28(32,33)34)36-44-26(42)38-15-3-4-16-38/h5-12H,1-4,13-16H2/b35-23-,36-24-
InChIKeyTYVVGKOWKCIWOX-RXCNPGAZSA-N
XLogP6.50
TPSA117.94 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.58
LogP ≤ 56.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'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

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Frequently Asked Questions

What is the IUPAC name of [(Z)-[1,1,1-trifluoro-3-oxo-3-[4-[4-[(2Z)-3,3,3-trifluoro-2-(pyrrolidine-1-carbonyloxyimino)propanoyl]phenyl]sulfanylphenyl]propan-2-ylidene]amino] pyrrolidine-1-carboxylate?
The IUPAC name of [(Z)-[1,1,1-trifluoro-3-oxo-3-[4-[4-[(2Z)-3,3,3-trifluoro-2-(pyrrolidine-1-carbonyloxyimino)propanoyl]phenyl]sulfanylphenyl]propan-2-ylidene]amino] pyrrolidine-1-carboxylate (CID 155208301) is [(Z)-[1,1,1-trifluoro-3-oxo-3-[4-[4-[(2Z)-3,3,3-trifluoro-2-(pyrrolidine-1-carbonyloxyimino)propanoyl]phenyl]sulfanylphenyl]propan-2-ylidene]amino] pyrrolidine-1-carboxylate.
What is the SMILES notation for [(Z)-[1,1,1-trifluoro-3-oxo-3-[4-[4-[(2Z)-3,3,3-trifluoro-2-(pyrrolidine-1-carbonyloxyimino)propanoyl]phenyl]sulfanylphenyl]propan-2-ylidene]amino] pyrrolidine-1-carboxylate?
The canonical SMILES for [(Z)-[1,1,1-trifluoro-3-oxo-3-[4-[4-[(2Z)-3,3,3-trifluoro-2-(pyrrolidine-1-carbonyloxyimino)propanoyl]phenyl]sulfanylphenyl]propan-2-ylidene]amino] pyrrolidine-1-carboxylate is O=C(/C(=N/OC(=O)N1CCCC1)C(F)(F)F)c1ccc(Sc2ccc(C(=O)/C(=N/OC(=O)N3CCCC3)C(F)(F)F)cc2)cc1.
What is the InChIKey of [(Z)-[1,1,1-trifluoro-3-oxo-3-[4-[4-[(2Z)-3,3,3-trifluoro-2-(pyrrolidine-1-carbonyloxyimino)propanoyl]phenyl]sulfanylphenyl]propan-2-ylidene]amino] pyrrolidine-1-carboxylate?
The InChIKey is TYVVGKOWKCIWOX-RXCNPGAZSA-N. The full InChI is InChI=1S/C28H24F6N4O6S/c29-27(30,31)23(35-43-25(41)37-13-1-2-14-37)21(39)17-5-9-19(10-6-17)45-20-11-7-18(8-12-20)22(40)24(28(32,33)34)36-44-26(42)38-15-3-4-16-38/h5-12H,1-4,13-16H2/b35-23-,36-24-.
What are the key properties of [(Z)-[1,1,1-trifluoro-3-oxo-3-[4-[4-[(2Z)-3,3,3-trifluoro-2-(pyrrolidine-1-carbonyloxyimino)propanoyl]phenyl]sulfanylphenyl]propan-2-ylidene]amino] pyrrolidine-1-carboxylate?
[(Z)-[1,1,1-trifluoro-3-oxo-3-[4-[4-[(2Z)-3,3,3-trifluoro-2-(pyrrolidine-1-carbonyloxyimino)propanoyl]phenyl]sulfanylphenyl]propan-2-ylidene]amino] pyrrolidine-1-carboxylate has a molecular weight of 658.58 g/mol, XLogP of 6.50, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[1,1,1-trifluoro-3-oxo-3-[4-[4-[(2Z)-3,3,3-trifluoro-2-(pyrrolidine-1-carbonyloxyimino)propanoyl]phenyl]sulfanylphenyl]propan-2-ylidene]amino] pyrrolidine-1-carboxylate is sourced from PubChem (CID 155208301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).