[(1S,3R,4S)-3-amino-4-hydroxycyclopentyl]-[2-[(1R)-1-[3-fluoro-2-[3-(trifluoromethyl)phenyl]phenyl]-1-hydroxy-5-methoxypentyl]morpholin-4-yl]methanone

C29H36F4N2O5 — CID 68990384

IUPAC[(1S,3R,4S)-3-amino-4-hydroxycyclopentyl]-[2-[(1R)-1-[3-fluoro-2-[3-(trifluoromethyl)phenyl]phenyl]-1-hydroxy-5-methoxypentyl]morpholin-4-yl]methanone
SMILESCOCCCC[C@@](O)(c1cccc(F)c1-c1cccc(C(F)(F)F)c1)C1CN(C(=O)[C@H]2C[C@@H](N)[C@@H](O)C2)CCO1
InChIInChI=1S/C29H36F4N2O5/c1-39-12-3-2-10-28(38,25-17-35(11-13-40-25)27(37)19-15-23(34)24(36)16-19)21-8-5-9-22(30)26(21)18-6-4-7-20(14-18)29(31,32)33/h4-9,14,19,23-25,36,38H,2-3,10-13,15-17,34H2,1H3/t19-,23+,24-,25?,28+/m0/s1
InChIKeyTWSZCEAFLMBFSV-VFPREHAMSA-N
MW568.61 g/mol
LogP3.84
Rot. Bonds9

About [(1S,3R,4S)-3-amino-4-hydroxycyclopentyl]-[2-[(1R)-1-[3-fluoro-2-[3-(trifluoromethyl)phenyl]phenyl]-1-hydroxy-5-methoxypentyl]morpholin-4-yl]methanone

[(1S,3R,4S)-3-amino-4-hydroxycyclopentyl]-[2-[(1R)-1-[3-fluoro-2-[3-(trifluoromethyl)phenyl]phenyl]-1-hydroxy-5-methoxypentyl]morpholin-4-yl]methanone (PubChem CID 68990384) has the molecular formula C29H36F4N2O5 and a molecular weight of 568.61 g/mol. Its IUPAC name is [(1S,3R,4S)-3-amino-4-hydroxycyclopentyl]-[2-[(1R)-1-[3-fluoro-2-[3-(trifluoromethyl)phenyl]phenyl]-1-hydroxy-5-methoxypentyl]morpholin-4-yl]methanone.

Molecular Properties

Compound Name[(1S,3R,4S)-3-amino-4-hydroxycyclopentyl]-[2-[(1R)-1-[3-fluoro-2-[3-(trifluoromethyl)phenyl]phenyl]-1-hydroxy-5-methoxypentyl]morpholin-4-yl]methanone
PubChem CID68990384
Molecular FormulaC29H36F4N2O5
Molecular Weight568.61 g/mol
Exact Mass568.26
IUPAC Name[(1S,3R,4S)-3-amino-4-hydroxycyclopentyl]-[2-[(1R)-1-[3-fluoro-2-[3-(trifluoromethyl)phenyl]phenyl]-1-hydroxy-5-methoxypentyl]morpholin-4-yl]methanone
SMILESCOCCCC[C@@](O)(c1cccc(F)c1-c1cccc(C(F)(F)F)c1)C1CN(C(=O)[C@H]2C[C@@H](N)[C@@H](O)C2)CCO1
InChIInChI=1S/C29H36F4N2O5/c1-39-12-3-2-10-28(38,25-17-35(11-13-40-25)27(37)19-15-23(34)24(36)16-19)21-8-5-9-22(30)26(21)18-6-4-7-20(14-18)29(31,32)33/h4-9,14,19,23-25,36,38H,2-3,10-13,15-17,34H2,1H3/t19-,23+,24-,25?,28+/m0/s1
InChIKeyTWSZCEAFLMBFSV-VFPREHAMSA-N
XLogP3.84
TPSA105.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.61
LogP ≤ 53.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1S,3R,4S)-3-amino-4-hydroxycyclopentyl]-[2-[(1R)-1-[3-fluoro-2-[3-(trifluoromethyl)phenyl]phenyl]-1-hydroxy-5-methoxypentyl]morpholin-4-yl]methanone?
The IUPAC name of [(1S,3R,4S)-3-amino-4-hydroxycyclopentyl]-[2-[(1R)-1-[3-fluoro-2-[3-(trifluoromethyl)phenyl]phenyl]-1-hydroxy-5-methoxypentyl]morpholin-4-yl]methanone (CID 68990384) is [(1S,3R,4S)-3-amino-4-hydroxycyclopentyl]-[2-[(1R)-1-[3-fluoro-2-[3-(trifluoromethyl)phenyl]phenyl]-1-hydroxy-5-methoxypentyl]morpholin-4-yl]methanone.
What is the SMILES notation for [(1S,3R,4S)-3-amino-4-hydroxycyclopentyl]-[2-[(1R)-1-[3-fluoro-2-[3-(trifluoromethyl)phenyl]phenyl]-1-hydroxy-5-methoxypentyl]morpholin-4-yl]methanone?
The canonical SMILES for [(1S,3R,4S)-3-amino-4-hydroxycyclopentyl]-[2-[(1R)-1-[3-fluoro-2-[3-(trifluoromethyl)phenyl]phenyl]-1-hydroxy-5-methoxypentyl]morpholin-4-yl]methanone is COCCCC[C@@](O)(c1cccc(F)c1-c1cccc(C(F)(F)F)c1)C1CN(C(=O)[C@H]2C[C@@H](N)[C@@H](O)C2)CCO1.
What is the InChIKey of [(1S,3R,4S)-3-amino-4-hydroxycyclopentyl]-[2-[(1R)-1-[3-fluoro-2-[3-(trifluoromethyl)phenyl]phenyl]-1-hydroxy-5-methoxypentyl]morpholin-4-yl]methanone?
The InChIKey is TWSZCEAFLMBFSV-VFPREHAMSA-N. The full InChI is InChI=1S/C29H36F4N2O5/c1-39-12-3-2-10-28(38,25-17-35(11-13-40-25)27(37)19-15-23(34)24(36)16-19)21-8-5-9-22(30)26(21)18-6-4-7-20(14-18)29(31,32)33/h4-9,14,19,23-25,36,38H,2-3,10-13,15-17,34H2,1H3/t19-,23+,24-,25?,28+/m0/s1.
What are the key properties of [(1S,3R,4S)-3-amino-4-hydroxycyclopentyl]-[2-[(1R)-1-[3-fluoro-2-[3-(trifluoromethyl)phenyl]phenyl]-1-hydroxy-5-methoxypentyl]morpholin-4-yl]methanone?
[(1S,3R,4S)-3-amino-4-hydroxycyclopentyl]-[2-[(1R)-1-[3-fluoro-2-[3-(trifluoromethyl)phenyl]phenyl]-1-hydroxy-5-methoxypentyl]morpholin-4-yl]methanone has a molecular weight of 568.61 g/mol, XLogP of 3.84, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R,4S)-3-amino-4-hydroxycyclopentyl]-[2-[(1R)-1-[3-fluoro-2-[3-(trifluoromethyl)phenyl]phenyl]-1-hydroxy-5-methoxypentyl]morpholin-4-yl]methanone is sourced from PubChem (CID 68990384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).