5,5-bis(2,2,2-trifluoroethoxy)octan-2-yl N-[6-[[(Z)-[2-[hydrazinyl(methyl)amino]-2-imino-1-phenylethylidene]amino]oxymethyl]-2-pyridinyl]carbamate

C28H37F6N7O5 — CID 89282740

IUPAC5,5-bis(2,2,2-trifluoroethoxy)octan-2-yl N-[6-[[(Z)-[2-[hydrazinyl(methyl)amino]-2-imino-1-phenylethylidene]amino]oxymethyl]-2-pyridinyl]carbamate
SMILES[H]/N=C(C(=N\OCc1cccc(NC(=O)OC(C)CCC(CCC)(OCC(F)(F)F)OCC(F)(F)F)n1)/c1ccccc1)\N(C)NN
InChIInChI=1S/C28H37F6N7O5/c1-4-14-26(43-17-27(29,30)31,44-18-28(32,33)34)15-13-19(2)46-25(42)38-22-12-8-11-21(37-22)16-45-39-23(24(35)41(3)40-36)20-9-6-5-7-10-20/h5-12,19,35,40H,4,13-18,36H2,1-3H3,(H,37,38,42)/b35-24-,39-23-
InChIKeyUNVVBYVVDWLARP-SLZNHKHDSA-N
MW665.64 g/mol
LogP5.66
Rot. Bonds17

About 5,5-bis(2,2,2-trifluoroethoxy)octan-2-yl N-[6-[[(Z)-[2-[hydrazinyl(methyl)amino]-2-imino-1-phenylethylidene]amino]oxymethyl]-2-pyridinyl]carbamate

5,5-bis(2,2,2-trifluoroethoxy)octan-2-yl N-[6-[[(Z)-[2-[hydrazinyl(methyl)amino]-2-imino-1-phenylethylidene]amino]oxymethyl]-2-pyridinyl]carbamate (PubChem CID 89282740) has the molecular formula C28H37F6N7O5 and a molecular weight of 665.64 g/mol. Its IUPAC name is 5,5-bis(2,2,2-trifluoroethoxy)octan-2-yl N-[6-[[(Z)-[2-[hydrazinyl(methyl)amino]-2-imino-1-phenylethylidene]amino]oxymethyl]-2-pyridinyl]carbamate.

Molecular Properties

Compound Name5,5-bis(2,2,2-trifluoroethoxy)octan-2-yl N-[6-[[(Z)-[2-[hydrazinyl(methyl)amino]-2-imino-1-phenylethylidene]amino]oxymethyl]-2-pyridinyl]carbamate
PubChem CID89282740
Molecular FormulaC28H37F6N7O5
Molecular Weight665.64 g/mol
Exact Mass665.28
IUPAC Name5,5-bis(2,2,2-trifluoroethoxy)octan-2-yl N-[6-[[(Z)-[2-[hydrazinyl(methyl)amino]-2-imino-1-phenylethylidene]amino]oxymethyl]-2-pyridinyl]carbamate
SMILES[H]/N=C(C(=N\OCc1cccc(NC(=O)OC(C)CCC(CCC)(OCC(F)(F)F)OCC(F)(F)F)n1)/c1ccccc1)\N(C)NN
InChIInChI=1S/C28H37F6N7O5/c1-4-14-26(43-17-27(29,30)31,44-18-28(32,33)34)15-13-19(2)46-25(42)38-22-12-8-11-21(37-22)16-45-39-23(24(35)41(3)40-36)20-9-6-5-7-10-20/h5-12,19,35,40H,4,13-18,36H2,1-3H3,(H,37,38,42)/b35-24-,39-23-
InChIKeyUNVVBYVVDWLARP-SLZNHKHDSA-N
XLogP5.66
TPSA156.41 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.64
LogP ≤ 55.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_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 5,5-bis(2,2,2-trifluoroethoxy)octan-2-yl N-[6-[[(Z)-[2-[hydrazinyl(methyl)amino]-2-imino-1-phenylethylidene]amino]oxymethyl]-2-pyridinyl]carbamate?
The IUPAC name of 5,5-bis(2,2,2-trifluoroethoxy)octan-2-yl N-[6-[[(Z)-[2-[hydrazinyl(methyl)amino]-2-imino-1-phenylethylidene]amino]oxymethyl]-2-pyridinyl]carbamate (CID 89282740) is 5,5-bis(2,2,2-trifluoroethoxy)octan-2-yl N-[6-[[(Z)-[2-[hydrazinyl(methyl)amino]-2-imino-1-phenylethylidene]amino]oxymethyl]-2-pyridinyl]carbamate.
What is the SMILES notation for 5,5-bis(2,2,2-trifluoroethoxy)octan-2-yl N-[6-[[(Z)-[2-[hydrazinyl(methyl)amino]-2-imino-1-phenylethylidene]amino]oxymethyl]-2-pyridinyl]carbamate?
The canonical SMILES for 5,5-bis(2,2,2-trifluoroethoxy)octan-2-yl N-[6-[[(Z)-[2-[hydrazinyl(methyl)amino]-2-imino-1-phenylethylidene]amino]oxymethyl]-2-pyridinyl]carbamate is [H]/N=C(C(=N\OCc1cccc(NC(=O)OC(C)CCC(CCC)(OCC(F)(F)F)OCC(F)(F)F)n1)/c1ccccc1)\N(C)NN.
What is the InChIKey of 5,5-bis(2,2,2-trifluoroethoxy)octan-2-yl N-[6-[[(Z)-[2-[hydrazinyl(methyl)amino]-2-imino-1-phenylethylidene]amino]oxymethyl]-2-pyridinyl]carbamate?
The InChIKey is UNVVBYVVDWLARP-SLZNHKHDSA-N. The full InChI is InChI=1S/C28H37F6N7O5/c1-4-14-26(43-17-27(29,30)31,44-18-28(32,33)34)15-13-19(2)46-25(42)38-22-12-8-11-21(37-22)16-45-39-23(24(35)41(3)40-36)20-9-6-5-7-10-20/h5-12,19,35,40H,4,13-18,36H2,1-3H3,(H,37,38,42)/b35-24-,39-23-.
What are the key properties of 5,5-bis(2,2,2-trifluoroethoxy)octan-2-yl N-[6-[[(Z)-[2-[hydrazinyl(methyl)amino]-2-imino-1-phenylethylidene]amino]oxymethyl]-2-pyridinyl]carbamate?
5,5-bis(2,2,2-trifluoroethoxy)octan-2-yl N-[6-[[(Z)-[2-[hydrazinyl(methyl)amino]-2-imino-1-phenylethylidene]amino]oxymethyl]-2-pyridinyl]carbamate has a molecular weight of 665.64 g/mol, XLogP of 5.66, 17 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-bis(2,2,2-trifluoroethoxy)octan-2-yl N-[6-[[(Z)-[2-[hydrazinyl(methyl)amino]-2-imino-1-phenylethylidene]amino]oxymethyl]-2-pyridinyl]carbamate is sourced from PubChem (CID 89282740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).