[4-methoxy-2-[[4-[(Z)-N-methoxy-C-[3-(trifluoromethyl)phenyl]carbonimidoyl]phenyl]carbamoyl]-3-pyridinyl] 3-methoxypropanoate

C26H24F3N3O6 — CID 18682035

IUPAC[4-methoxy-2-[[4-[(Z)-N-methoxy-C-[3-(trifluoromethyl)phenyl]carbonimidoyl]phenyl]carbamoyl]-3-pyridinyl] 3-methoxypropanoate
SMILESCOCCC(=O)Oc1c(OC)ccnc1C(=O)Nc1ccc(/C(=N/OC)c2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C26H24F3N3O6/c1-35-14-12-21(33)38-24-20(36-2)11-13-30-23(24)25(34)31-19-9-7-16(8-10-19)22(32-37-3)17-5-4-6-18(15-17)26(27,28)29/h4-11,13,15H,12,14H2,1-3H3,(H,31,34)/b32-22-
InChIKeyZTBKQYVCCHRAMI-JDCMOKTRSA-N
MW531.49 g/mol
LogP4.70
Rot. Bonds10

About [4-methoxy-2-[[4-[(Z)-N-methoxy-C-[3-(trifluoromethyl)phenyl]carbonimidoyl]phenyl]carbamoyl]-3-pyridinyl] 3-methoxypropanoate

[4-methoxy-2-[[4-[(Z)-N-methoxy-C-[3-(trifluoromethyl)phenyl]carbonimidoyl]phenyl]carbamoyl]-3-pyridinyl] 3-methoxypropanoate (PubChem CID 18682035) has the molecular formula C26H24F3N3O6 and a molecular weight of 531.49 g/mol. Its IUPAC name is [4-methoxy-2-[[4-[(Z)-N-methoxy-C-[3-(trifluoromethyl)phenyl]carbonimidoyl]phenyl]carbamoyl]-3-pyridinyl] 3-methoxypropanoate.

Molecular Properties

Compound Name[4-methoxy-2-[[4-[(Z)-N-methoxy-C-[3-(trifluoromethyl)phenyl]carbonimidoyl]phenyl]carbamoyl]-3-pyridinyl] 3-methoxypropanoate
PubChem CID18682035
Molecular FormulaC26H24F3N3O6
Molecular Weight531.49 g/mol
Exact Mass531.16
IUPAC Name[4-methoxy-2-[[4-[(Z)-N-methoxy-C-[3-(trifluoromethyl)phenyl]carbonimidoyl]phenyl]carbamoyl]-3-pyridinyl] 3-methoxypropanoate
SMILESCOCCC(=O)Oc1c(OC)ccnc1C(=O)Nc1ccc(/C(=N/OC)c2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C26H24F3N3O6/c1-35-14-12-21(33)38-24-20(36-2)11-13-30-23(24)25(34)31-19-9-7-16(8-10-19)22(32-37-3)17-5-4-6-18(15-17)26(27,28)29/h4-11,13,15H,12,14H2,1-3H3,(H,31,34)/b32-22-
InChIKeyZTBKQYVCCHRAMI-JDCMOKTRSA-N
XLogP4.70
TPSA108.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.49
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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 [4-methoxy-2-[[4-[(Z)-N-methoxy-C-[3-(trifluoromethyl)phenyl]carbonimidoyl]phenyl]carbamoyl]-3-pyridinyl] 3-methoxypropanoate?
The IUPAC name of [4-methoxy-2-[[4-[(Z)-N-methoxy-C-[3-(trifluoromethyl)phenyl]carbonimidoyl]phenyl]carbamoyl]-3-pyridinyl] 3-methoxypropanoate (CID 18682035) is [4-methoxy-2-[[4-[(Z)-N-methoxy-C-[3-(trifluoromethyl)phenyl]carbonimidoyl]phenyl]carbamoyl]-3-pyridinyl] 3-methoxypropanoate.
What is the SMILES notation for [4-methoxy-2-[[4-[(Z)-N-methoxy-C-[3-(trifluoromethyl)phenyl]carbonimidoyl]phenyl]carbamoyl]-3-pyridinyl] 3-methoxypropanoate?
The canonical SMILES for [4-methoxy-2-[[4-[(Z)-N-methoxy-C-[3-(trifluoromethyl)phenyl]carbonimidoyl]phenyl]carbamoyl]-3-pyridinyl] 3-methoxypropanoate is COCCC(=O)Oc1c(OC)ccnc1C(=O)Nc1ccc(/C(=N/OC)c2cccc(C(F)(F)F)c2)cc1.
What is the InChIKey of [4-methoxy-2-[[4-[(Z)-N-methoxy-C-[3-(trifluoromethyl)phenyl]carbonimidoyl]phenyl]carbamoyl]-3-pyridinyl] 3-methoxypropanoate?
The InChIKey is ZTBKQYVCCHRAMI-JDCMOKTRSA-N. The full InChI is InChI=1S/C26H24F3N3O6/c1-35-14-12-21(33)38-24-20(36-2)11-13-30-23(24)25(34)31-19-9-7-16(8-10-19)22(32-37-3)17-5-4-6-18(15-17)26(27,28)29/h4-11,13,15H,12,14H2,1-3H3,(H,31,34)/b32-22-.
What are the key properties of [4-methoxy-2-[[4-[(Z)-N-methoxy-C-[3-(trifluoromethyl)phenyl]carbonimidoyl]phenyl]carbamoyl]-3-pyridinyl] 3-methoxypropanoate?
[4-methoxy-2-[[4-[(Z)-N-methoxy-C-[3-(trifluoromethyl)phenyl]carbonimidoyl]phenyl]carbamoyl]-3-pyridinyl] 3-methoxypropanoate has a molecular weight of 531.49 g/mol, XLogP of 4.70, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-methoxy-2-[[4-[(Z)-N-methoxy-C-[3-(trifluoromethyl)phenyl]carbonimidoyl]phenyl]carbamoyl]-3-pyridinyl] 3-methoxypropanoate is sourced from PubChem (CID 18682035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).