(2R)-2-[4-(aminomethyl)phenyl]-2-[(1R)-1-[3-chloro-2-(2-fluoro-5-methylphenyl)phenyl]-1-hydroxy-5-methoxypentyl]morpholine-4-carbaldehyde

C31H36ClFN2O4 — CID 87481968

About (2R)-2-[4-(aminomethyl)phenyl]-2-[(1R)-1-[3-chloro-2-(2-fluoro-5-methylphenyl)phenyl]-1-hydroxy-5-methoxypentyl]morpholine-4-carbaldehyde

(2R)-2-[4-(aminomethyl)phenyl]-2-[(1R)-1-[3-chloro-2-(2-fluoro-5-methylphenyl)phenyl]-1-hydroxy-5-methoxypentyl]morpholine-4-carbaldehyde (PubChem CID 87481968) has the molecular formula C31H36ClFN2O4 and a molecular weight of 555.09 g/mol. Its IUPAC name is (2R)-2-[4-(aminomethyl)phenyl]-2-[(1R)-1-[3-chloro-2-(2-fluoro-5-methylphenyl)phenyl]-1-hydroxy-5-methoxypentyl]morpholine-4-carbaldehyde.

Molecular Properties

• Compound Name: (2R)-2-[4-(aminomethyl)phenyl]-2-[(1R)-1-[3-chloro-2-(2-fluoro-5-methylphenyl)phenyl]-1-hydroxy-5-methoxypentyl]morpholine-4-carbaldehyde
• PubChem CID: 87481968
• Molecular Formula: C31H36ClFN2O4
• Molecular Weight: 555.09 g/mol
• Exact Mass: 554.23
• IUPAC Name: (2R)-2-[4-(aminomethyl)phenyl]-2-[(1R)-1-[3-chloro-2-(2-fluoro-5-methylphenyl)phenyl]-1-hydroxy-5-methoxypentyl]morpholine-4-carbaldehyde
• SMILES: COCCCC[C@@](O)(c1cccc(Cl)c1-c1cc(C)ccc1F)[C@@]1(c2ccc(CN)cc2)CN(C=O)CCO1
• InChI: InChI=1S/C31H36ClFN2O4/c1-22-8-13-28(33)25(18-22)29-26(6-5-7-27(29)32)30(37,14-3-4-16-38-2)31(20-35(21-36)15-17-39-31)24-11-9-23(19-34)10-12-24/h5-13,18,21,37H,3-4,14-17,19-20,34H2,1-2H3/t30-,31+/m1/s1
• InChIKey: SGOWJRJSKRXHMC-JSOSNVBQSA-N
• XLogP: 5.30
• TPSA: 85.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.09
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-(aminomethyl)phenyl]-2-[(1R)-1-[3-chloro-2-(2-fluoro-5-methylphenyl)phenyl]-1-hydroxy-5-methoxypentyl]morpholine-4-carbaldehyde?

The IUPAC name of (2R)-2-[4-(aminomethyl)phenyl]-2-[(1R)-1-[3-chloro-2-(2-fluoro-5-methylphenyl)phenyl]-1-hydroxy-5-methoxypentyl]morpholine-4-carbaldehyde (CID 87481968) is (2R)-2-[4-(aminomethyl)phenyl]-2-[(1R)-1-[3-chloro-2-(2-fluoro-5-methylphenyl)phenyl]-1-hydroxy-5-methoxypentyl]morpholine-4-carbaldehyde.

What is the SMILES notation for (2R)-2-[4-(aminomethyl)phenyl]-2-[(1R)-1-[3-chloro-2-(2-fluoro-5-methylphenyl)phenyl]-1-hydroxy-5-methoxypentyl]morpholine-4-carbaldehyde?

The canonical SMILES for (2R)-2-[4-(aminomethyl)phenyl]-2-[(1R)-1-[3-chloro-2-(2-fluoro-5-methylphenyl)phenyl]-1-hydroxy-5-methoxypentyl]morpholine-4-carbaldehyde is COCCCC[C@@](O)(c1cccc(Cl)c1-c1cc(C)ccc1F)[C@@]1(c2ccc(CN)cc2)CN(C=O)CCO1.

What is the InChIKey of (2R)-2-[4-(aminomethyl)phenyl]-2-[(1R)-1-[3-chloro-2-(2-fluoro-5-methylphenyl)phenyl]-1-hydroxy-5-methoxypentyl]morpholine-4-carbaldehyde?

The InChIKey is SGOWJRJSKRXHMC-JSOSNVBQSA-N. The full InChI is InChI=1S/C31H36ClFN2O4/c1-22-8-13-28(33)25(18-22)29-26(6-5-7-27(29)32)30(37,14-3-4-16-38-2)31(20-35(21-36)15-17-39-31)24-11-9-23(19-34)10-12-24/h5-13,18,21,37H,3-4,14-17,19-20,34H2,1-2H3/t30-,31+/m1/s1.

What are the key properties of (2R)-2-[4-(aminomethyl)phenyl]-2-[(1R)-1-[3-chloro-2-(2-fluoro-5-methylphenyl)phenyl]-1-hydroxy-5-methoxypentyl]morpholine-4-carbaldehyde?

(2R)-2-[4-(aminomethyl)phenyl]-2-[(1R)-1-[3-chloro-2-(2-fluoro-5-methylphenyl)phenyl]-1-hydroxy-5-methoxypentyl]morpholine-4-carbaldehyde has a molecular weight of 555.09 g/mol, XLogP of 5.30, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[4-(aminomethyl)phenyl]-2-[(1R)-1-[3-chloro-2-(2-fluoro-5-methylphenyl)phenyl]-1-hydroxy-5-methoxypentyl]morpholine-4-carbaldehyde is sourced from PubChem (CID 87481968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).