[3-[(dihydroxyamino)oxymethyl]phenyl] 5-[cyclopropyl-[2-(4-methoxyphenoxy)ethyl]carbamoyl]-4-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate

C41H42F3N3O9 — CID 70312495

IUPAC[3-[(dihydroxyamino)oxymethyl]phenyl] 5-[cyclopropyl-[2-(4-methoxyphenoxy)ethyl]carbamoyl]-4-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCOc1ccc(OCCN(C(=O)C2=C(c3ccc(CCCOc4c(F)ccc(F)c4F)cc3)CCN(C(=O)Oc3cccc(CON(O)O)c3)C2)C2CC2)cc1
InChIInChI=1S/C41H42F3N3O9/c1-52-31-13-15-32(16-14-31)53-23-21-46(30-11-12-30)40(48)35-25-45(41(49)56-33-6-2-4-28(24-33)26-55-47(50)51)20-19-34(35)29-9-7-27(8-10-29)5-3-22-54-39-37(43)18-17-36(42)38(39)44/h2,4,6-10,13-18,24,30,50-51H,3,5,11-12,19-23,25-26H2,1H3
InChIKeyOCEFRIVVWBTVTK-UHFFFAOYSA-N
MW777.79 g/mol
LogP7.36
Rot. Bonds17

About [3-[(dihydroxyamino)oxymethyl]phenyl] 5-[cyclopropyl-[2-(4-methoxyphenoxy)ethyl]carbamoyl]-4-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate

[3-[(dihydroxyamino)oxymethyl]phenyl] 5-[cyclopropyl-[2-(4-methoxyphenoxy)ethyl]carbamoyl]-4-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 70312495) has the molecular formula C41H42F3N3O9 and a molecular weight of 777.79 g/mol. Its IUPAC name is [3-[(dihydroxyamino)oxymethyl]phenyl] 5-[cyclopropyl-[2-(4-methoxyphenoxy)ethyl]carbamoyl]-4-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Name[3-[(dihydroxyamino)oxymethyl]phenyl] 5-[cyclopropyl-[2-(4-methoxyphenoxy)ethyl]carbamoyl]-4-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID70312495
Molecular FormulaC41H42F3N3O9
Molecular Weight777.79 g/mol
Exact Mass777.29
IUPAC Name[3-[(dihydroxyamino)oxymethyl]phenyl] 5-[cyclopropyl-[2-(4-methoxyphenoxy)ethyl]carbamoyl]-4-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCOc1ccc(OCCN(C(=O)C2=C(c3ccc(CCCOc4c(F)ccc(F)c4F)cc3)CCN(C(=O)Oc3cccc(CON(O)O)c3)C2)C2CC2)cc1
InChIInChI=1S/C41H42F3N3O9/c1-52-31-13-15-32(16-14-31)53-23-21-46(30-11-12-30)40(48)35-25-45(41(49)56-33-6-2-4-28(24-33)26-55-47(50)51)20-19-34(35)29-9-7-27(8-10-29)5-3-22-54-39-37(43)18-17-36(42)38(39)44/h2,4,6-10,13-18,24,30,50-51H,3,5,11-12,19-23,25-26H2,1H3
InChIKeyOCEFRIVVWBTVTK-UHFFFAOYSA-N
XLogP7.36
TPSA130.47 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500777.79
LogP ≤ 57.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_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 [3-[(dihydroxyamino)oxymethyl]phenyl] 5-[cyclopropyl-[2-(4-methoxyphenoxy)ethyl]carbamoyl]-4-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of [3-[(dihydroxyamino)oxymethyl]phenyl] 5-[cyclopropyl-[2-(4-methoxyphenoxy)ethyl]carbamoyl]-4-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 70312495) is [3-[(dihydroxyamino)oxymethyl]phenyl] 5-[cyclopropyl-[2-(4-methoxyphenoxy)ethyl]carbamoyl]-4-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for [3-[(dihydroxyamino)oxymethyl]phenyl] 5-[cyclopropyl-[2-(4-methoxyphenoxy)ethyl]carbamoyl]-4-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for [3-[(dihydroxyamino)oxymethyl]phenyl] 5-[cyclopropyl-[2-(4-methoxyphenoxy)ethyl]carbamoyl]-4-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate is COc1ccc(OCCN(C(=O)C2=C(c3ccc(CCCOc4c(F)ccc(F)c4F)cc3)CCN(C(=O)Oc3cccc(CON(O)O)c3)C2)C2CC2)cc1.
What is the InChIKey of [3-[(dihydroxyamino)oxymethyl]phenyl] 5-[cyclopropyl-[2-(4-methoxyphenoxy)ethyl]carbamoyl]-4-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is OCEFRIVVWBTVTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H42F3N3O9/c1-52-31-13-15-32(16-14-31)53-23-21-46(30-11-12-30)40(48)35-25-45(41(49)56-33-6-2-4-28(24-33)26-55-47(50)51)20-19-34(35)29-9-7-27(8-10-29)5-3-22-54-39-37(43)18-17-36(42)38(39)44/h2,4,6-10,13-18,24,30,50-51H,3,5,11-12,19-23,25-26H2,1H3.
What are the key properties of [3-[(dihydroxyamino)oxymethyl]phenyl] 5-[cyclopropyl-[2-(4-methoxyphenoxy)ethyl]carbamoyl]-4-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
[3-[(dihydroxyamino)oxymethyl]phenyl] 5-[cyclopropyl-[2-(4-methoxyphenoxy)ethyl]carbamoyl]-4-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 777.79 g/mol, XLogP of 7.36, 17 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(dihydroxyamino)oxymethyl]phenyl] 5-[cyclopropyl-[2-(4-methoxyphenoxy)ethyl]carbamoyl]-4-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 70312495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).