4-(dihydroxyamino)oxybutyl 3-[(2-bromophenyl)methyl-cyclopropylcarbamoyl]-4-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate

C36H39BrF3N3O7 — CID 70312388

About 4-(dihydroxyamino)oxybutyl 3-[(2-bromophenyl)methyl-cyclopropylcarbamoyl]-4-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate

4-(dihydroxyamino)oxybutyl 3-[(2-bromophenyl)methyl-cyclopropylcarbamoyl]-4-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 70312388) has the molecular formula C36H39BrF3N3O7 and a molecular weight of 762.62 g/mol. Its IUPAC name is 4-(dihydroxyamino)oxybutyl 3-[(2-bromophenyl)methyl-cyclopropylcarbamoyl]-4-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

• Compound Name: 4-(dihydroxyamino)oxybutyl 3-[(2-bromophenyl)methyl-cyclopropylcarbamoyl]-4-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
• PubChem CID: 70312388
• Molecular Formula: C36H39BrF3N3O7
• Molecular Weight: 762.62 g/mol
• Exact Mass: 761.19
• IUPAC Name: 4-(dihydroxyamino)oxybutyl 3-[(2-bromophenyl)methyl-cyclopropylcarbamoyl]-4-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
• SMILES: O=C(OCCCCON(O)O)N1CC=C(c2ccc(CCCOc3c(F)ccc(F)c3F)cc2)C(C(=O)N(Cc2ccccc2Br)C2CC2)C1
• InChI: InChI=1S/C36H39BrF3N3O7/c37-30-8-2-1-7-26(30)22-42(27-13-14-27)35(44)29-23-41(36(45)49-19-3-4-21-50-43(46)47)18-17-28(29)25-11-9-24(10-12-25)6-5-20-48-34-32(39)16-15-31(38)33(34)40/h1-2,7-12,15-17,27,29,46-47H,3-6,13-14,18-23H2
• InChIKey: DZXJYGIEKUMLIY-UHFFFAOYSA-N
• XLogP: 7.31
• TPSA: 112.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	762.62
LogP ≤ 5	7.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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'}

Frequently Asked Questions

What is the IUPAC name of 4-(dihydroxyamino)oxybutyl 3-[(2-bromophenyl)methyl-cyclopropylcarbamoyl]-4-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?

The IUPAC name of 4-(dihydroxyamino)oxybutyl 3-[(2-bromophenyl)methyl-cyclopropylcarbamoyl]-4-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 70312388) is 4-(dihydroxyamino)oxybutyl 3-[(2-bromophenyl)methyl-cyclopropylcarbamoyl]-4-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate.

What is the SMILES notation for 4-(dihydroxyamino)oxybutyl 3-[(2-bromophenyl)methyl-cyclopropylcarbamoyl]-4-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?

The canonical SMILES for 4-(dihydroxyamino)oxybutyl 3-[(2-bromophenyl)methyl-cyclopropylcarbamoyl]-4-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate is O=C(OCCCCON(O)O)N1CC=C(c2ccc(CCCOc3c(F)ccc(F)c3F)cc2)C(C(=O)N(Cc2ccccc2Br)C2CC2)C1.

What is the InChIKey of 4-(dihydroxyamino)oxybutyl 3-[(2-bromophenyl)methyl-cyclopropylcarbamoyl]-4-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?

The InChIKey is DZXJYGIEKUMLIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39BrF3N3O7/c37-30-8-2-1-7-26(30)22-42(27-13-14-27)35(44)29-23-41(36(45)49-19-3-4-21-50-43(46)47)18-17-28(29)25-11-9-24(10-12-25)6-5-20-48-34-32(39)16-15-31(38)33(34)40/h1-2,7-12,15-17,27,29,46-47H,3-6,13-14,18-23H2.

What are the key properties of 4-(dihydroxyamino)oxybutyl 3-[(2-bromophenyl)methyl-cyclopropylcarbamoyl]-4-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?

4-(dihydroxyamino)oxybutyl 3-[(2-bromophenyl)methyl-cyclopropylcarbamoyl]-4-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 762.62 g/mol, XLogP of 7.31, 16 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(dihydroxyamino)oxybutyl 3-[(2-bromophenyl)methyl-cyclopropylcarbamoyl]-4-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 70312388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).