(2R)-2-[(1R,3S)-3-aminocyclopentyl]-2-[(1R)-1-[2-[3-ethoxy-5-(trifluoromethyl)phenyl]-3-fluorophenyl]-1-hydroxy-5-methoxypentyl]morpholine-4-carbaldehyde

C31H40F4N2O5 — CID 87444965

IUPAC(2R)-2-[(1R,3S)-3-aminocyclopentyl]-2-[(1R)-1-[2-[3-ethoxy-5-(trifluoromethyl)phenyl]-3-fluorophenyl]-1-hydroxy-5-methoxypentyl]morpholine-4-carbaldehyde
SMILESCCOc1cc(-c2c(F)cccc2[C@](O)(CCCCOC)[C@@]2([C@@H]3CC[C@H](N)C3)CN(C=O)CCO2)cc(C(F)(F)F)c1
InChIInChI=1S/C31H40F4N2O5/c1-3-41-25-16-21(15-23(18-25)31(33,34)35)28-26(7-6-8-27(28)32)29(39,11-4-5-13-40-2)30(22-9-10-24(36)17-22)19-37(20-38)12-14-42-30/h6-8,15-16,18,20,22,24,39H,3-5,9-14,17,19,36H2,1-2H3/t22-,24+,29-,30+/m1/s1
InChIKeyKJDYHONSDBPHCY-MRTUVKCDSA-N
MW596.66 g/mol
LogP5.27
Rot. Bonds12

About (2R)-2-[(1R,3S)-3-aminocyclopentyl]-2-[(1R)-1-[2-[3-ethoxy-5-(trifluoromethyl)phenyl]-3-fluorophenyl]-1-hydroxy-5-methoxypentyl]morpholine-4-carbaldehyde

(2R)-2-[(1R,3S)-3-aminocyclopentyl]-2-[(1R)-1-[2-[3-ethoxy-5-(trifluoromethyl)phenyl]-3-fluorophenyl]-1-hydroxy-5-methoxypentyl]morpholine-4-carbaldehyde (PubChem CID 87444965) has the molecular formula C31H40F4N2O5 and a molecular weight of 596.66 g/mol. Its IUPAC name is (2R)-2-[(1R,3S)-3-aminocyclopentyl]-2-[(1R)-1-[2-[3-ethoxy-5-(trifluoromethyl)phenyl]-3-fluorophenyl]-1-hydroxy-5-methoxypentyl]morpholine-4-carbaldehyde.

Molecular Properties

Compound Name(2R)-2-[(1R,3S)-3-aminocyclopentyl]-2-[(1R)-1-[2-[3-ethoxy-5-(trifluoromethyl)phenyl]-3-fluorophenyl]-1-hydroxy-5-methoxypentyl]morpholine-4-carbaldehyde
PubChem CID87444965
Molecular FormulaC31H40F4N2O5
Molecular Weight596.66 g/mol
Exact Mass596.29
IUPAC Name(2R)-2-[(1R,3S)-3-aminocyclopentyl]-2-[(1R)-1-[2-[3-ethoxy-5-(trifluoromethyl)phenyl]-3-fluorophenyl]-1-hydroxy-5-methoxypentyl]morpholine-4-carbaldehyde
SMILESCCOc1cc(-c2c(F)cccc2[C@](O)(CCCCOC)[C@@]2([C@@H]3CC[C@H](N)C3)CN(C=O)CCO2)cc(C(F)(F)F)c1
InChIInChI=1S/C31H40F4N2O5/c1-3-41-25-16-21(15-23(18-25)31(33,34)35)28-26(7-6-8-27(28)32)29(39,11-4-5-13-40-2)30(22-9-10-24(36)17-22)19-37(20-38)12-14-42-30/h6-8,15-16,18,20,22,24,39H,3-5,9-14,17,19,36H2,1-2H3/t22-,24+,29-,30+/m1/s1
InChIKeyKJDYHONSDBPHCY-MRTUVKCDSA-N
XLogP5.27
TPSA94.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.66
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[(1R,3S)-3-aminocyclopentyl]-2-[(1R)-1-[2-[3-ethoxy-5-(trifluoromethyl)phenyl]-3-fluorophenyl]-1-hydroxy-5-methoxypentyl]morpholine-4-carbaldehyde?
The IUPAC name of (2R)-2-[(1R,3S)-3-aminocyclopentyl]-2-[(1R)-1-[2-[3-ethoxy-5-(trifluoromethyl)phenyl]-3-fluorophenyl]-1-hydroxy-5-methoxypentyl]morpholine-4-carbaldehyde (CID 87444965) is (2R)-2-[(1R,3S)-3-aminocyclopentyl]-2-[(1R)-1-[2-[3-ethoxy-5-(trifluoromethyl)phenyl]-3-fluorophenyl]-1-hydroxy-5-methoxypentyl]morpholine-4-carbaldehyde.
What is the SMILES notation for (2R)-2-[(1R,3S)-3-aminocyclopentyl]-2-[(1R)-1-[2-[3-ethoxy-5-(trifluoromethyl)phenyl]-3-fluorophenyl]-1-hydroxy-5-methoxypentyl]morpholine-4-carbaldehyde?
The canonical SMILES for (2R)-2-[(1R,3S)-3-aminocyclopentyl]-2-[(1R)-1-[2-[3-ethoxy-5-(trifluoromethyl)phenyl]-3-fluorophenyl]-1-hydroxy-5-methoxypentyl]morpholine-4-carbaldehyde is CCOc1cc(-c2c(F)cccc2[C@](O)(CCCCOC)[C@@]2([C@@H]3CC[C@H](N)C3)CN(C=O)CCO2)cc(C(F)(F)F)c1.
What is the InChIKey of (2R)-2-[(1R,3S)-3-aminocyclopentyl]-2-[(1R)-1-[2-[3-ethoxy-5-(trifluoromethyl)phenyl]-3-fluorophenyl]-1-hydroxy-5-methoxypentyl]morpholine-4-carbaldehyde?
The InChIKey is KJDYHONSDBPHCY-MRTUVKCDSA-N. The full InChI is InChI=1S/C31H40F4N2O5/c1-3-41-25-16-21(15-23(18-25)31(33,34)35)28-26(7-6-8-27(28)32)29(39,11-4-5-13-40-2)30(22-9-10-24(36)17-22)19-37(20-38)12-14-42-30/h6-8,15-16,18,20,22,24,39H,3-5,9-14,17,19,36H2,1-2H3/t22-,24+,29-,30+/m1/s1.
What are the key properties of (2R)-2-[(1R,3S)-3-aminocyclopentyl]-2-[(1R)-1-[2-[3-ethoxy-5-(trifluoromethyl)phenyl]-3-fluorophenyl]-1-hydroxy-5-methoxypentyl]morpholine-4-carbaldehyde?
(2R)-2-[(1R,3S)-3-aminocyclopentyl]-2-[(1R)-1-[2-[3-ethoxy-5-(trifluoromethyl)phenyl]-3-fluorophenyl]-1-hydroxy-5-methoxypentyl]morpholine-4-carbaldehyde has a molecular weight of 596.66 g/mol, XLogP of 5.27, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(1R,3S)-3-aminocyclopentyl]-2-[(1R)-1-[2-[3-ethoxy-5-(trifluoromethyl)phenyl]-3-fluorophenyl]-1-hydroxy-5-methoxypentyl]morpholine-4-carbaldehyde is sourced from PubChem (CID 87444965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).