[2-[1-amino-3-[(3-methyl-2-oxo-1,3-oxazolidin-5-yl)methylimino]prop-1-en-2-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-propan-2-ylcarbamate

C26H25F7N4O4 — CID 175621399

IUPAC[2-[1-amino-3-[(3-methyl-2-oxo-1,3-oxazolidin-5-yl)methylimino]prop-1-en-2-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-propan-2-ylcarbamate
SMILESCC(C)N(C(=O)Oc1c(C(=CN)/C=N/CC2CN(C)C(=O)O2)cc(C(F)(F)F)cc1C(F)(F)F)c1ccc(F)cc1
InChIInChI=1S/C26H25F7N4O4/c1-14(2)37(18-6-4-17(27)5-7-18)24(39)41-22-20(8-16(25(28,29)30)9-21(22)26(31,32)33)15(10-34)11-35-12-19-13-36(3)23(38)40-19/h4-11,14,19H,12-13,34H2,1-3H3/b15-10?,35-11+
InChIKeyIKOVIQGZXIRAST-DXBNQITPSA-N
MW590.50 g/mol
LogP6.10
Rot. Bonds7

About [2-[1-amino-3-[(3-methyl-2-oxo-1,3-oxazolidin-5-yl)methylimino]prop-1-en-2-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-propan-2-ylcarbamate

[2-[1-amino-3-[(3-methyl-2-oxo-1,3-oxazolidin-5-yl)methylimino]prop-1-en-2-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-propan-2-ylcarbamate (PubChem CID 175621399) has the molecular formula C26H25F7N4O4 and a molecular weight of 590.50 g/mol. Its IUPAC name is [2-[1-amino-3-[(3-methyl-2-oxo-1,3-oxazolidin-5-yl)methylimino]prop-1-en-2-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-propan-2-ylcarbamate.

Molecular Properties

Compound Name[2-[1-amino-3-[(3-methyl-2-oxo-1,3-oxazolidin-5-yl)methylimino]prop-1-en-2-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-propan-2-ylcarbamate
PubChem CID175621399
Molecular FormulaC26H25F7N4O4
Molecular Weight590.50 g/mol
Exact Mass590.18
IUPAC Name[2-[1-amino-3-[(3-methyl-2-oxo-1,3-oxazolidin-5-yl)methylimino]prop-1-en-2-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-propan-2-ylcarbamate
SMILESCC(C)N(C(=O)Oc1c(C(=CN)/C=N/CC2CN(C)C(=O)O2)cc(C(F)(F)F)cc1C(F)(F)F)c1ccc(F)cc1
InChIInChI=1S/C26H25F7N4O4/c1-14(2)37(18-6-4-17(27)5-7-18)24(39)41-22-20(8-16(25(28,29)30)9-21(22)26(31,32)33)15(10-34)11-35-12-19-13-36(3)23(38)40-19/h4-11,14,19H,12-13,34H2,1-3H3/b15-10?,35-11+
InChIKeyIKOVIQGZXIRAST-DXBNQITPSA-N
XLogP6.10
TPSA97.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.50
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[1-amino-3-[(3-methyl-2-oxo-1,3-oxazolidin-5-yl)methylimino]prop-1-en-2-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-propan-2-ylcarbamate?
The IUPAC name of [2-[1-amino-3-[(3-methyl-2-oxo-1,3-oxazolidin-5-yl)methylimino]prop-1-en-2-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-propan-2-ylcarbamate (CID 175621399) is [2-[1-amino-3-[(3-methyl-2-oxo-1,3-oxazolidin-5-yl)methylimino]prop-1-en-2-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-propan-2-ylcarbamate.
What is the SMILES notation for [2-[1-amino-3-[(3-methyl-2-oxo-1,3-oxazolidin-5-yl)methylimino]prop-1-en-2-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-propan-2-ylcarbamate?
The canonical SMILES for [2-[1-amino-3-[(3-methyl-2-oxo-1,3-oxazolidin-5-yl)methylimino]prop-1-en-2-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-propan-2-ylcarbamate is CC(C)N(C(=O)Oc1c(C(=CN)/C=N/CC2CN(C)C(=O)O2)cc(C(F)(F)F)cc1C(F)(F)F)c1ccc(F)cc1.
What is the InChIKey of [2-[1-amino-3-[(3-methyl-2-oxo-1,3-oxazolidin-5-yl)methylimino]prop-1-en-2-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-propan-2-ylcarbamate?
The InChIKey is IKOVIQGZXIRAST-DXBNQITPSA-N. The full InChI is InChI=1S/C26H25F7N4O4/c1-14(2)37(18-6-4-17(27)5-7-18)24(39)41-22-20(8-16(25(28,29)30)9-21(22)26(31,32)33)15(10-34)11-35-12-19-13-36(3)23(38)40-19/h4-11,14,19H,12-13,34H2,1-3H3/b15-10?,35-11+.
What are the key properties of [2-[1-amino-3-[(3-methyl-2-oxo-1,3-oxazolidin-5-yl)methylimino]prop-1-en-2-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-propan-2-ylcarbamate?
[2-[1-amino-3-[(3-methyl-2-oxo-1,3-oxazolidin-5-yl)methylimino]prop-1-en-2-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-propan-2-ylcarbamate has a molecular weight of 590.50 g/mol, XLogP of 6.10, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-amino-3-[(3-methyl-2-oxo-1,3-oxazolidin-5-yl)methylimino]prop-1-en-2-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-propan-2-ylcarbamate is sourced from PubChem (CID 175621399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).