1-[3-[3-[2-(3-cyclohexyl-3-hydroxypyrrolidin-1-yl)-2-oxoethyl]-5-(trifluoromethyl)phenoxy]phenyl]cyclopentane-1-carboxylic acid

C31H36F3NO5 — CID 160560602

IUPAC1-[3-[3-[2-(3-cyclohexyl-3-hydroxypyrrolidin-1-yl)-2-oxoethyl]-5-(trifluoromethyl)phenoxy]phenyl]cyclopentane-1-carboxylic acid
SMILESO=C(Cc1cc(Oc2cccc(C3(C(=O)O)CCCC3)c2)cc(C(F)(F)F)c1)N1CCC(O)(C2CCCCC2)C1
InChIInChI=1S/C31H36F3NO5/c32-31(33,34)24-15-21(17-27(36)35-14-13-30(39,20-35)22-7-2-1-3-8-22)16-26(19-24)40-25-10-6-9-23(18-25)29(28(37)38)11-4-5-12-29/h6,9-10,15-16,18-19,22,39H,1-5,7-8,11-14,17,20H2,(H,37,38)
InChIKeyQZGGSAMLLLGANM-UHFFFAOYSA-N
MW559.63 g/mol
LogP6.48
Rot. Bonds7

About 1-[3-[3-[2-(3-cyclohexyl-3-hydroxypyrrolidin-1-yl)-2-oxoethyl]-5-(trifluoromethyl)phenoxy]phenyl]cyclopentane-1-carboxylic acid

1-[3-[3-[2-(3-cyclohexyl-3-hydroxypyrrolidin-1-yl)-2-oxoethyl]-5-(trifluoromethyl)phenoxy]phenyl]cyclopentane-1-carboxylic acid (PubChem CID 160560602) has the molecular formula C31H36F3NO5 and a molecular weight of 559.63 g/mol. Its IUPAC name is 1-[3-[3-[2-(3-cyclohexyl-3-hydroxypyrrolidin-1-yl)-2-oxoethyl]-5-(trifluoromethyl)phenoxy]phenyl]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name1-[3-[3-[2-(3-cyclohexyl-3-hydroxypyrrolidin-1-yl)-2-oxoethyl]-5-(trifluoromethyl)phenoxy]phenyl]cyclopentane-1-carboxylic acid
PubChem CID160560602
Molecular FormulaC31H36F3NO5
Molecular Weight559.63 g/mol
Exact Mass559.25
IUPAC Name1-[3-[3-[2-(3-cyclohexyl-3-hydroxypyrrolidin-1-yl)-2-oxoethyl]-5-(trifluoromethyl)phenoxy]phenyl]cyclopentane-1-carboxylic acid
SMILESO=C(Cc1cc(Oc2cccc(C3(C(=O)O)CCCC3)c2)cc(C(F)(F)F)c1)N1CCC(O)(C2CCCCC2)C1
InChIInChI=1S/C31H36F3NO5/c32-31(33,34)24-15-21(17-27(36)35-14-13-30(39,20-35)22-7-2-1-3-8-22)16-26(19-24)40-25-10-6-9-23(18-25)29(28(37)38)11-4-5-12-29/h6,9-10,15-16,18-19,22,39H,1-5,7-8,11-14,17,20H2,(H,37,38)
InChIKeyQZGGSAMLLLGANM-UHFFFAOYSA-N
XLogP6.48
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.63
LogP ≤ 56.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-[2-(3-cyclohexyl-3-hydroxypyrrolidin-1-yl)-2-oxoethyl]-5-(trifluoromethyl)phenoxy]phenyl]cyclopentane-1-carboxylic acid?
The IUPAC name of 1-[3-[3-[2-(3-cyclohexyl-3-hydroxypyrrolidin-1-yl)-2-oxoethyl]-5-(trifluoromethyl)phenoxy]phenyl]cyclopentane-1-carboxylic acid (CID 160560602) is 1-[3-[3-[2-(3-cyclohexyl-3-hydroxypyrrolidin-1-yl)-2-oxoethyl]-5-(trifluoromethyl)phenoxy]phenyl]cyclopentane-1-carboxylic acid.
What is the SMILES notation for 1-[3-[3-[2-(3-cyclohexyl-3-hydroxypyrrolidin-1-yl)-2-oxoethyl]-5-(trifluoromethyl)phenoxy]phenyl]cyclopentane-1-carboxylic acid?
The canonical SMILES for 1-[3-[3-[2-(3-cyclohexyl-3-hydroxypyrrolidin-1-yl)-2-oxoethyl]-5-(trifluoromethyl)phenoxy]phenyl]cyclopentane-1-carboxylic acid is O=C(Cc1cc(Oc2cccc(C3(C(=O)O)CCCC3)c2)cc(C(F)(F)F)c1)N1CCC(O)(C2CCCCC2)C1.
What is the InChIKey of 1-[3-[3-[2-(3-cyclohexyl-3-hydroxypyrrolidin-1-yl)-2-oxoethyl]-5-(trifluoromethyl)phenoxy]phenyl]cyclopentane-1-carboxylic acid?
The InChIKey is QZGGSAMLLLGANM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36F3NO5/c32-31(33,34)24-15-21(17-27(36)35-14-13-30(39,20-35)22-7-2-1-3-8-22)16-26(19-24)40-25-10-6-9-23(18-25)29(28(37)38)11-4-5-12-29/h6,9-10,15-16,18-19,22,39H,1-5,7-8,11-14,17,20H2,(H,37,38).
What are the key properties of 1-[3-[3-[2-(3-cyclohexyl-3-hydroxypyrrolidin-1-yl)-2-oxoethyl]-5-(trifluoromethyl)phenoxy]phenyl]cyclopentane-1-carboxylic acid?
1-[3-[3-[2-(3-cyclohexyl-3-hydroxypyrrolidin-1-yl)-2-oxoethyl]-5-(trifluoromethyl)phenoxy]phenyl]cyclopentane-1-carboxylic acid has a molecular weight of 559.63 g/mol, XLogP of 6.48, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3-[2-(3-cyclohexyl-3-hydroxypyrrolidin-1-yl)-2-oxoethyl]-5-(trifluoromethyl)phenoxy]phenyl]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 160560602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).