[(E)-[2-ethyl-1-[4-[4-[(Z)-N-(piperidine-1-carbonyloxy)-C-(trifluoromethyl)carbonimidoyl]phenyl]sulfanylphenyl]hexylidene]amino] piperidine-1-carboxylate

C34H43F3N4O4S — CID 155207914

IUPAC[(E)-[2-ethyl-1-[4-[4-[(Z)-N-(piperidine-1-carbonyloxy)-C-(trifluoromethyl)carbonimidoyl]phenyl]sulfanylphenyl]hexylidene]amino] piperidine-1-carboxylate
SMILESCCCCC(CC)/C(=N\OC(=O)N1CCCCC1)c1ccc(Sc2ccc(/C(=N/OC(=O)N3CCCCC3)C(F)(F)F)cc2)cc1
InChIInChI=1S/C34H43F3N4O4S/c1-3-5-12-25(4-2)30(38-44-32(42)40-21-8-6-9-22-40)26-13-17-28(18-14-26)46-29-19-15-27(16-20-29)31(34(35,36)37)39-45-33(43)41-23-10-7-11-24-41/h13-20,25H,3-12,21-24H2,1-2H3/b38-30+,39-31-
InChIKeyAMRLVWWPSUBRIA-KALMLEGPSA-N
MW660.80 g/mol
LogP9.27
Rot. Bonds11

About [(E)-[2-ethyl-1-[4-[4-[(Z)-N-(piperidine-1-carbonyloxy)-C-(trifluoromethyl)carbonimidoyl]phenyl]sulfanylphenyl]hexylidene]amino] piperidine-1-carboxylate

[(E)-[2-ethyl-1-[4-[4-[(Z)-N-(piperidine-1-carbonyloxy)-C-(trifluoromethyl)carbonimidoyl]phenyl]sulfanylphenyl]hexylidene]amino] piperidine-1-carboxylate (PubChem CID 155207914) has the molecular formula C34H43F3N4O4S and a molecular weight of 660.80 g/mol. Its IUPAC name is [(E)-[2-ethyl-1-[4-[4-[(Z)-N-(piperidine-1-carbonyloxy)-C-(trifluoromethyl)carbonimidoyl]phenyl]sulfanylphenyl]hexylidene]amino] piperidine-1-carboxylate.

Molecular Properties

Compound Name[(E)-[2-ethyl-1-[4-[4-[(Z)-N-(piperidine-1-carbonyloxy)-C-(trifluoromethyl)carbonimidoyl]phenyl]sulfanylphenyl]hexylidene]amino] piperidine-1-carboxylate
PubChem CID155207914
Molecular FormulaC34H43F3N4O4S
Molecular Weight660.80 g/mol
Exact Mass660.30
IUPAC Name[(E)-[2-ethyl-1-[4-[4-[(Z)-N-(piperidine-1-carbonyloxy)-C-(trifluoromethyl)carbonimidoyl]phenyl]sulfanylphenyl]hexylidene]amino] piperidine-1-carboxylate
SMILESCCCCC(CC)/C(=N\OC(=O)N1CCCCC1)c1ccc(Sc2ccc(/C(=N/OC(=O)N3CCCCC3)C(F)(F)F)cc2)cc1
InChIInChI=1S/C34H43F3N4O4S/c1-3-5-12-25(4-2)30(38-44-32(42)40-21-8-6-9-22-40)26-13-17-28(18-14-26)46-29-19-15-27(16-20-29)31(34(35,36)37)39-45-33(43)41-23-10-7-11-24-41/h13-20,25H,3-12,21-24H2,1-2H3/b38-30+,39-31-
InChIKeyAMRLVWWPSUBRIA-KALMLEGPSA-N
XLogP9.27
TPSA83.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.80
LogP ≤ 59.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

[(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
[(E)-[1-[4-[4-[(2E)-2-(methylcarbamoyloxyimino)butanoyl]phenyl]sulfanylphenyl]-1-oxobutan-2-ylidene]amino] piperidine-1-carboxylate
CID 155208028
(4-butoxycarbonylphenyl) piperidine-1-carboxylate
CID 13371959
[(Z)-1-(4-diethoxyphosphinothioyloxyphenyl)ethylideneamino] piperidine-1-carboxylate
CID 24841781
[10-(2-ethylhexanoyloxy)-1,2,3,4-tetrahydroanthracen-9-yl] 2-ethylhexanoate
CID 153323160
(2,2,2-trifluoroacetyl) piperidine-1-carboxylate
CID 87291791
(3S,4S)-1-(2-ethylhexanoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120950723
2,3-bis(2-ethylhexanoyloxy)butanedioic acid
CID 19746940
4-[2-(azocan-1-yl)-2-oxoethyl]sulfanylbenzoic acid
CID 43242305
1-[4-[4-(2-hydroxyethoxy)phenyl]sulfanylphenyl]-2-methyl-2-piperidin-1-ylpropan-1-one
CID 129155328
benzoic acid;2-ethylhexanoic acid;propanoic acid
CID 166709274
1,1,1,3,3,3-hexafluoropropan-2-yl (2R)-2-ethylhexanoate
CID 125478870

Frequently Asked Questions

What is the IUPAC name of [(E)-[2-ethyl-1-[4-[4-[(Z)-N-(piperidine-1-carbonyloxy)-C-(trifluoromethyl)carbonimidoyl]phenyl]sulfanylphenyl]hexylidene]amino] piperidine-1-carboxylate?
The IUPAC name of [(E)-[2-ethyl-1-[4-[4-[(Z)-N-(piperidine-1-carbonyloxy)-C-(trifluoromethyl)carbonimidoyl]phenyl]sulfanylphenyl]hexylidene]amino] piperidine-1-carboxylate (CID 155207914) is [(E)-[2-ethyl-1-[4-[4-[(Z)-N-(piperidine-1-carbonyloxy)-C-(trifluoromethyl)carbonimidoyl]phenyl]sulfanylphenyl]hexylidene]amino] piperidine-1-carboxylate.
What is the SMILES notation for [(E)-[2-ethyl-1-[4-[4-[(Z)-N-(piperidine-1-carbonyloxy)-C-(trifluoromethyl)carbonimidoyl]phenyl]sulfanylphenyl]hexylidene]amino] piperidine-1-carboxylate?
The canonical SMILES for [(E)-[2-ethyl-1-[4-[4-[(Z)-N-(piperidine-1-carbonyloxy)-C-(trifluoromethyl)carbonimidoyl]phenyl]sulfanylphenyl]hexylidene]amino] piperidine-1-carboxylate is CCCCC(CC)/C(=N\OC(=O)N1CCCCC1)c1ccc(Sc2ccc(/C(=N/OC(=O)N3CCCCC3)C(F)(F)F)cc2)cc1.
What is the InChIKey of [(E)-[2-ethyl-1-[4-[4-[(Z)-N-(piperidine-1-carbonyloxy)-C-(trifluoromethyl)carbonimidoyl]phenyl]sulfanylphenyl]hexylidene]amino] piperidine-1-carboxylate?
The InChIKey is AMRLVWWPSUBRIA-KALMLEGPSA-N. The full InChI is InChI=1S/C34H43F3N4O4S/c1-3-5-12-25(4-2)30(38-44-32(42)40-21-8-6-9-22-40)26-13-17-28(18-14-26)46-29-19-15-27(16-20-29)31(34(35,36)37)39-45-33(43)41-23-10-7-11-24-41/h13-20,25H,3-12,21-24H2,1-2H3/b38-30+,39-31-.
What are the key properties of [(E)-[2-ethyl-1-[4-[4-[(Z)-N-(piperidine-1-carbonyloxy)-C-(trifluoromethyl)carbonimidoyl]phenyl]sulfanylphenyl]hexylidene]amino] piperidine-1-carboxylate?
[(E)-[2-ethyl-1-[4-[4-[(Z)-N-(piperidine-1-carbonyloxy)-C-(trifluoromethyl)carbonimidoyl]phenyl]sulfanylphenyl]hexylidene]amino] piperidine-1-carboxylate has a molecular weight of 660.80 g/mol, XLogP of 9.27, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[2-ethyl-1-[4-[4-[(Z)-N-(piperidine-1-carbonyloxy)-C-(trifluoromethyl)carbonimidoyl]phenyl]sulfanylphenyl]hexylidene]amino] piperidine-1-carboxylate is sourced from PubChem (CID 155207914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).