methyl 7-[5-hydroxy-3-(hydroxyamino)-2-[3-hydroxy-5-[3-(trifluoromethyl)phenyl]pentyl]cyclopentyl]heptanoate

C25H38F3NO5 — CID 22085221

IUPACmethyl 7-[5-hydroxy-3-(hydroxyamino)-2-[3-hydroxy-5-[3-(trifluoromethyl)phenyl]pentyl]cyclopentyl]heptanoate
SMILESCOC(=O)CCCCCCC1C(O)CC(NO)C1CCC(O)CCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C25H38F3NO5/c1-34-24(32)10-5-3-2-4-9-21-20(22(29-33)16-23(21)31)14-13-19(30)12-11-17-7-6-8-18(15-17)25(26,27)28/h6-8,15,19-23,29-31,33H,2-5,9-14,16H2,1H3
InChIKeyAGRINGXCFFWBIW-UHFFFAOYSA-N
MW489.58 g/mol
LogP4.64
Rot. Bonds14

About methyl 7-[5-hydroxy-3-(hydroxyamino)-2-[3-hydroxy-5-[3-(trifluoromethyl)phenyl]pentyl]cyclopentyl]heptanoate

methyl 7-[5-hydroxy-3-(hydroxyamino)-2-[3-hydroxy-5-[3-(trifluoromethyl)phenyl]pentyl]cyclopentyl]heptanoate (PubChem CID 22085221) has the molecular formula C25H38F3NO5 and a molecular weight of 489.58 g/mol. Its IUPAC name is methyl 7-[5-hydroxy-3-(hydroxyamino)-2-[3-hydroxy-5-[3-(trifluoromethyl)phenyl]pentyl]cyclopentyl]heptanoate.

Molecular Properties

Compound Namemethyl 7-[5-hydroxy-3-(hydroxyamino)-2-[3-hydroxy-5-[3-(trifluoromethyl)phenyl]pentyl]cyclopentyl]heptanoate
PubChem CID22085221
Molecular FormulaC25H38F3NO5
Molecular Weight489.58 g/mol
Exact Mass489.27
IUPAC Namemethyl 7-[5-hydroxy-3-(hydroxyamino)-2-[3-hydroxy-5-[3-(trifluoromethyl)phenyl]pentyl]cyclopentyl]heptanoate
SMILESCOC(=O)CCCCCCC1C(O)CC(NO)C1CCC(O)CCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C25H38F3NO5/c1-34-24(32)10-5-3-2-4-9-21-20(22(29-33)16-23(21)31)14-13-19(30)12-11-17-7-6-8-18(15-17)25(26,27)28/h6-8,15,19-23,29-31,33H,2-5,9-14,16H2,1H3
InChIKeyAGRINGXCFFWBIW-UHFFFAOYSA-N
XLogP4.64
TPSA99.02 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.58
LogP ≤ 54.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

7-[(1R,2R,5S)-2-[(3R)-5-(2-fluorophenyl)-3-hydroxypentyl]-5-hydroxy-3-(hydroxyamino)cyclopentyl]heptanoic acid
CID 12067120
7-[2-[5-(3,5-Difluorophenyl)-3-hydroxypentyl]-5-hydroxy-3-(methoxyamino)cyclopentyl]heptanoic acid
CID 22085175
7-[(1R,2R,5S)-2-[(3R)-5-(3,5-difluorophenyl)-3-hydroxypentyl]-5-hydroxy-3-(methoxyamino)cyclopentyl]heptanoic acid
CID 58654659
methyl (Z)-7-[(1R,2R,5S)-2-[(E)-5-(2-fluorophenyl)-3-methyl-3-(methylamino)pent-1-enyl]-5-hydroxy-3-(hydroxyamino)cyclopentyl]hept-5-enoate
CID 58654678
methyl 7-[(1R,2R,5S)-2-[(3R)-4-(2,4-difluorophenyl)sulfanyl-3-hydroxybutyl]-5-hydroxy-3-(hydroxyamino)cyclopentyl]heptanoate
CID 58654680
methyl (Z)-7-[(1R,2R,5S)-5-hydroxy-3-(hydroxyamino)-2-[(3R)-3-hydroxy-5-[3-(trifluoromethyl)phenyl]pentyl]cyclopentyl]hept-4-enoate
CID 58654722
methyl (Z)-7-[2-[(E)-5-(2-fluorophenyl)-3-methyl-3-(methylamino)pent-1-enyl]-5-hydroxy-3-(hydroxyamino)cyclopentyl]hept-5-enoate
CID 59897412
methyl 7-[(2R,5S)-2-[(3R)-4-(2,4-difluorophenyl)sulfanyl-3-hydroxybutyl]-5-hydroxy-3-(hydroxyamino)cyclopentyl]heptanoate
CID 59909512
Methyl 7-[2-[5-(2-fluorophenyl)-3-methyl-3-(methylamino)pent-1-enyl]-5-hydroxy-3-(hydroxyamino)cyclopentyl]hept-5-enoate
CID 73864158
methyl 7-[(1R,2R,5S)-5-hydroxy-3-(hydroxyamino)-2-[(3R)-3-hydroxy-5-[3-(trifluoromethyl)phenyl]pentyl]cyclopentyl]hept-4-enoate
CID 90764886
7-[(1R,2R,5S)-2-[(3S)-6-(2-fluorophenyl)-3-hydroxyhexyl]-5-hydroxy-3-nitrosocyclopentyl]heptanoic acid
CID 90777074
ethyl 7-[(1R,2R,5S)-2-[(3R)-5-(4-fluorophenyl)-3-hydroxypentyl]-5-hydroxy-3-nitrosocyclopentyl]heptanoate
CID 90790888

Frequently Asked Questions

What is the IUPAC name of methyl 7-[5-hydroxy-3-(hydroxyamino)-2-[3-hydroxy-5-[3-(trifluoromethyl)phenyl]pentyl]cyclopentyl]heptanoate?
The IUPAC name of methyl 7-[5-hydroxy-3-(hydroxyamino)-2-[3-hydroxy-5-[3-(trifluoromethyl)phenyl]pentyl]cyclopentyl]heptanoate (CID 22085221) is methyl 7-[5-hydroxy-3-(hydroxyamino)-2-[3-hydroxy-5-[3-(trifluoromethyl)phenyl]pentyl]cyclopentyl]heptanoate.
What is the SMILES notation for methyl 7-[5-hydroxy-3-(hydroxyamino)-2-[3-hydroxy-5-[3-(trifluoromethyl)phenyl]pentyl]cyclopentyl]heptanoate?
The canonical SMILES for methyl 7-[5-hydroxy-3-(hydroxyamino)-2-[3-hydroxy-5-[3-(trifluoromethyl)phenyl]pentyl]cyclopentyl]heptanoate is COC(=O)CCCCCCC1C(O)CC(NO)C1CCC(O)CCc1cccc(C(F)(F)F)c1.
What is the InChIKey of methyl 7-[5-hydroxy-3-(hydroxyamino)-2-[3-hydroxy-5-[3-(trifluoromethyl)phenyl]pentyl]cyclopentyl]heptanoate?
The InChIKey is AGRINGXCFFWBIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38F3NO5/c1-34-24(32)10-5-3-2-4-9-21-20(22(29-33)16-23(21)31)14-13-19(30)12-11-17-7-6-8-18(15-17)25(26,27)28/h6-8,15,19-23,29-31,33H,2-5,9-14,16H2,1H3.
What are the key properties of methyl 7-[5-hydroxy-3-(hydroxyamino)-2-[3-hydroxy-5-[3-(trifluoromethyl)phenyl]pentyl]cyclopentyl]heptanoate?
methyl 7-[5-hydroxy-3-(hydroxyamino)-2-[3-hydroxy-5-[3-(trifluoromethyl)phenyl]pentyl]cyclopentyl]heptanoate has a molecular weight of 489.58 g/mol, XLogP of 4.64, 14 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[5-hydroxy-3-(hydroxyamino)-2-[3-hydroxy-5-[3-(trifluoromethyl)phenyl]pentyl]cyclopentyl]heptanoate is sourced from PubChem (CID 22085221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).