(2R)-N-cyclopropyl-N-[(3-methoxy-2-methylphenyl)methyl]-6-oxo-1-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]piperazine-2-carboxamide

C32H34F3N3O4 — CID 57398773

About (2R)-N-cyclopropyl-N-[(3-methoxy-2-methylphenyl)methyl]-6-oxo-1-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]piperazine-2-carboxamide

(2R)-N-cyclopropyl-N-[(3-methoxy-2-methylphenyl)methyl]-6-oxo-1-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]piperazine-2-carboxamide (PubChem CID 57398773) has the molecular formula C32H34F3N3O4 and a molecular weight of 581.64 g/mol. Its IUPAC name is (2R)-N-cyclopropyl-N-[(3-methoxy-2-methylphenyl)methyl]-6-oxo-1-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]piperazine-2-carboxamide.

Molecular Properties

• Compound Name: (2R)-N-cyclopropyl-N-[(3-methoxy-2-methylphenyl)methyl]-6-oxo-1-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]piperazine-2-carboxamide
• PubChem CID: 57398773
• Molecular Formula: C32H34F3N3O4
• Molecular Weight: 581.64 g/mol
• Exact Mass: 581.25
• IUPAC Name: (2R)-N-cyclopropyl-N-[(3-methoxy-2-methylphenyl)methyl]-6-oxo-1-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]piperazine-2-carboxamide
• SMILES: COc1cccc(CN(C(=O)[C@H]2CNCC(=O)N2c2ccc(CCCOc3c(F)ccc(F)c3F)cc2)C2CC2)c1C
• InChI: InChI=1S/C32H34F3N3O4/c1-20-22(6-3-7-28(20)41-2)19-37(23-12-13-23)32(40)27-17-36-18-29(39)38(27)24-10-8-21(9-11-24)5-4-16-42-31-26(34)15-14-25(33)30(31)35/h3,6-11,14-15,23,27,36H,4-5,12-13,16-19H2,1-2H3/t27-/m1/s1
• InChIKey: MCCGHSKVLQQARB-HHHXNRCGSA-N
• XLogP: 4.93
• TPSA: 71.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.64
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-N-cyclopropyl-N-[(3-methoxy-2-methylphenyl)methyl]-6-oxo-1-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]piperazine-2-carboxamide?

The IUPAC name of (2R)-N-cyclopropyl-N-[(3-methoxy-2-methylphenyl)methyl]-6-oxo-1-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]piperazine-2-carboxamide (CID 57398773) is (2R)-N-cyclopropyl-N-[(3-methoxy-2-methylphenyl)methyl]-6-oxo-1-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]piperazine-2-carboxamide.

What is the SMILES notation for (2R)-N-cyclopropyl-N-[(3-methoxy-2-methylphenyl)methyl]-6-oxo-1-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]piperazine-2-carboxamide?

The canonical SMILES for (2R)-N-cyclopropyl-N-[(3-methoxy-2-methylphenyl)methyl]-6-oxo-1-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]piperazine-2-carboxamide is COc1cccc(CN(C(=O)[C@H]2CNCC(=O)N2c2ccc(CCCOc3c(F)ccc(F)c3F)cc2)C2CC2)c1C.

What is the InChIKey of (2R)-N-cyclopropyl-N-[(3-methoxy-2-methylphenyl)methyl]-6-oxo-1-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]piperazine-2-carboxamide?

The InChIKey is MCCGHSKVLQQARB-HHHXNRCGSA-N. The full InChI is InChI=1S/C32H34F3N3O4/c1-20-22(6-3-7-28(20)41-2)19-37(23-12-13-23)32(40)27-17-36-18-29(39)38(27)24-10-8-21(9-11-24)5-4-16-42-31-26(34)15-14-25(33)30(31)35/h3,6-11,14-15,23,27,36H,4-5,12-13,16-19H2,1-2H3/t27-/m1/s1.

What are the key properties of (2R)-N-cyclopropyl-N-[(3-methoxy-2-methylphenyl)methyl]-6-oxo-1-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]piperazine-2-carboxamide?

(2R)-N-cyclopropyl-N-[(3-methoxy-2-methylphenyl)methyl]-6-oxo-1-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]piperazine-2-carboxamide has a molecular weight of 581.64 g/mol, XLogP of 4.93, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-cyclopropyl-N-[(3-methoxy-2-methylphenyl)methyl]-6-oxo-1-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]piperazine-2-carboxamide is sourced from PubChem (CID 57398773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).