(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

IUPAC(2R)-2-[4-(aminomethyl)phenyl]-2-[(1R)-1-[3-chloro-2-(2-fluoro-5-methylphenyl)phenyl]-1-hydroxy-5-methoxypentyl]morpholine-4-carbaldehyde
SMILESCOCCCC[C@@](O)(c1cccc(Cl)c1-c1cc(C)ccc1F)[C@@]1(c2ccc(CN)cc2)CN(C=O)CCO1
InChIInChI=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
InChIKeySGOWJRJSKRXHMC-JSOSNVBQSA-N
MW555.09 g/mol
LogP5.30
Rot. Bonds11

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 CID87481968
Molecular FormulaC31H36ClFN2O4
Molecular Weight555.09 g/mol
Exact Mass554.23
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
SMILESCOCCCC[C@@](O)(c1cccc(Cl)c1-c1cc(C)ccc1F)[C@@]1(c2ccc(CN)cc2)CN(C=O)CCO1
InChIInChI=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
InChIKeySGOWJRJSKRXHMC-JSOSNVBQSA-N
XLogP5.30
TPSA85.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.09
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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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).