7-[(1R,2S,3R,5R)-2-[[3,5-bis(trifluoromethyl)phenoxy]methyl]-5-chloro-3-hydroxycyclopentyl]heptanoic acid

C21H25ClF6O4 — CID 24986075

IUPAC7-[(1R,2S,3R,5R)-2-[[3,5-bis(trifluoromethyl)phenoxy]methyl]-5-chloro-3-hydroxycyclopentyl]heptanoic acid
SMILESO=C(O)CCCCCC[C@@H]1[C@@H](COc2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H](O)C[C@H]1Cl
InChIInChI=1S/C21H25ClF6O4/c22-17-10-18(29)16(15(17)5-3-1-2-4-6-19(30)31)11-32-14-8-12(20(23,24)25)7-13(9-14)21(26,27)28/h7-9,15-18,29H,1-6,10-11H2,(H,30,31)/t15-,16-,17-,18-/m1/s1
InChIKeyCDOVBYAOGYYJAI-BRSBDYLESA-N
MW490.87 g/mol
LogP6.13
Rot. Bonds10

About 7-[(1R,2S,3R,5R)-2-[[3,5-bis(trifluoromethyl)phenoxy]methyl]-5-chloro-3-hydroxycyclopentyl]heptanoic acid

7-[(1R,2S,3R,5R)-2-[[3,5-bis(trifluoromethyl)phenoxy]methyl]-5-chloro-3-hydroxycyclopentyl]heptanoic acid (PubChem CID 24986075) has the molecular formula C21H25ClF6O4 and a molecular weight of 490.87 g/mol. Its IUPAC name is 7-[(1R,2S,3R,5R)-2-[[3,5-bis(trifluoromethyl)phenoxy]methyl]-5-chloro-3-hydroxycyclopentyl]heptanoic acid.

Molecular Properties

Compound Name7-[(1R,2S,3R,5R)-2-[[3,5-bis(trifluoromethyl)phenoxy]methyl]-5-chloro-3-hydroxycyclopentyl]heptanoic acid
PubChem CID24986075
Molecular FormulaC21H25ClF6O4
Molecular Weight490.87 g/mol
Exact Mass490.13
IUPAC Name7-[(1R,2S,3R,5R)-2-[[3,5-bis(trifluoromethyl)phenoxy]methyl]-5-chloro-3-hydroxycyclopentyl]heptanoic acid
SMILESO=C(O)CCCCCC[C@@H]1[C@@H](COc2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H](O)C[C@H]1Cl
InChIInChI=1S/C21H25ClF6O4/c22-17-10-18(29)16(15(17)5-3-1-2-4-6-19(30)31)11-32-14-8-12(20(23,24)25)7-13(9-14)21(26,27)28/h7-9,15-18,29H,1-6,10-11H2,(H,30,31)/t15-,16-,17-,18-/m1/s1
InChIKeyCDOVBYAOGYYJAI-BRSBDYLESA-N
XLogP6.13
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.87
LogP ≤ 56.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[(1R,2S,3R,5R)-2-[[3,5-bis(trifluoromethyl)phenoxy]methyl]-5-chloro-3-hydroxycyclopentyl]heptanoic acid?
The IUPAC name of 7-[(1R,2S,3R,5R)-2-[[3,5-bis(trifluoromethyl)phenoxy]methyl]-5-chloro-3-hydroxycyclopentyl]heptanoic acid (CID 24986075) is 7-[(1R,2S,3R,5R)-2-[[3,5-bis(trifluoromethyl)phenoxy]methyl]-5-chloro-3-hydroxycyclopentyl]heptanoic acid.
What is the SMILES notation for 7-[(1R,2S,3R,5R)-2-[[3,5-bis(trifluoromethyl)phenoxy]methyl]-5-chloro-3-hydroxycyclopentyl]heptanoic acid?
The canonical SMILES for 7-[(1R,2S,3R,5R)-2-[[3,5-bis(trifluoromethyl)phenoxy]methyl]-5-chloro-3-hydroxycyclopentyl]heptanoic acid is O=C(O)CCCCCC[C@@H]1[C@@H](COc2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H](O)C[C@H]1Cl.
What is the InChIKey of 7-[(1R,2S,3R,5R)-2-[[3,5-bis(trifluoromethyl)phenoxy]methyl]-5-chloro-3-hydroxycyclopentyl]heptanoic acid?
The InChIKey is CDOVBYAOGYYJAI-BRSBDYLESA-N. The full InChI is InChI=1S/C21H25ClF6O4/c22-17-10-18(29)16(15(17)5-3-1-2-4-6-19(30)31)11-32-14-8-12(20(23,24)25)7-13(9-14)21(26,27)28/h7-9,15-18,29H,1-6,10-11H2,(H,30,31)/t15-,16-,17-,18-/m1/s1.
What are the key properties of 7-[(1R,2S,3R,5R)-2-[[3,5-bis(trifluoromethyl)phenoxy]methyl]-5-chloro-3-hydroxycyclopentyl]heptanoic acid?
7-[(1R,2S,3R,5R)-2-[[3,5-bis(trifluoromethyl)phenoxy]methyl]-5-chloro-3-hydroxycyclopentyl]heptanoic acid has a molecular weight of 490.87 g/mol, XLogP of 6.13, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1R,2S,3R,5R)-2-[[3,5-bis(trifluoromethyl)phenoxy]methyl]-5-chloro-3-hydroxycyclopentyl]heptanoic acid is sourced from PubChem (CID 24986075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).