2-cyclohexyl-2-[3-[[4-[3-(4-fluorophenyl)propyl]-4-hydroxypiperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid

C33H45FN2O3 — CID 21180677

IUPAC2-cyclohexyl-2-[3-[[4-[3-(4-fluorophenyl)propyl]-4-hydroxypiperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid
SMILESO=C(O)C(C1CCCCC1)N1CC(CN2CCC(O)(CCCc3ccc(F)cc3)CC2)C(c2ccccc2)C1
InChIInChI=1S/C33H45FN2O3/c34-29-15-13-25(14-16-29)8-7-17-33(39)18-20-35(21-19-33)22-28-23-36(24-30(28)26-9-3-1-4-10-26)31(32(37)38)27-11-5-2-6-12-27/h1,3-4,9-10,13-16,27-28,30-31,39H,2,5-8,11-12,17-24H2,(H,37,38)
InChIKeyQOMFKHXEEPGTLC-UHFFFAOYSA-N
MW536.73 g/mol
LogP5.72
Rot. Bonds10

About 2-cyclohexyl-2-[3-[[4-[3-(4-fluorophenyl)propyl]-4-hydroxypiperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid

2-cyclohexyl-2-[3-[[4-[3-(4-fluorophenyl)propyl]-4-hydroxypiperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid (PubChem CID 21180677) has the molecular formula C33H45FN2O3 and a molecular weight of 536.73 g/mol. Its IUPAC name is 2-cyclohexyl-2-[3-[[4-[3-(4-fluorophenyl)propyl]-4-hydroxypiperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid.

Molecular Properties

Compound Name2-cyclohexyl-2-[3-[[4-[3-(4-fluorophenyl)propyl]-4-hydroxypiperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid
PubChem CID21180677
Molecular FormulaC33H45FN2O3
Molecular Weight536.73 g/mol
Exact Mass536.34
IUPAC Name2-cyclohexyl-2-[3-[[4-[3-(4-fluorophenyl)propyl]-4-hydroxypiperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid
SMILESO=C(O)C(C1CCCCC1)N1CC(CN2CCC(O)(CCCc3ccc(F)cc3)CC2)C(c2ccccc2)C1
InChIInChI=1S/C33H45FN2O3/c34-29-15-13-25(14-16-29)8-7-17-33(39)18-20-35(21-19-33)22-28-23-36(24-30(28)26-9-3-1-4-10-26)31(32(37)38)27-11-5-2-6-12-27/h1,3-4,9-10,13-16,27-28,30-31,39H,2,5-8,11-12,17-24H2,(H,37,38)
InChIKeyQOMFKHXEEPGTLC-UHFFFAOYSA-N
XLogP5.72
TPSA64.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.73
LogP ≤ 55.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-2-[3-[[4-[3-(4-fluorophenyl)propyl]-4-hydroxypiperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid?
The IUPAC name of 2-cyclohexyl-2-[3-[[4-[3-(4-fluorophenyl)propyl]-4-hydroxypiperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid (CID 21180677) is 2-cyclohexyl-2-[3-[[4-[3-(4-fluorophenyl)propyl]-4-hydroxypiperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid.
What is the SMILES notation for 2-cyclohexyl-2-[3-[[4-[3-(4-fluorophenyl)propyl]-4-hydroxypiperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid?
The canonical SMILES for 2-cyclohexyl-2-[3-[[4-[3-(4-fluorophenyl)propyl]-4-hydroxypiperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid is O=C(O)C(C1CCCCC1)N1CC(CN2CCC(O)(CCCc3ccc(F)cc3)CC2)C(c2ccccc2)C1.
What is the InChIKey of 2-cyclohexyl-2-[3-[[4-[3-(4-fluorophenyl)propyl]-4-hydroxypiperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid?
The InChIKey is QOMFKHXEEPGTLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H45FN2O3/c34-29-15-13-25(14-16-29)8-7-17-33(39)18-20-35(21-19-33)22-28-23-36(24-30(28)26-9-3-1-4-10-26)31(32(37)38)27-11-5-2-6-12-27/h1,3-4,9-10,13-16,27-28,30-31,39H,2,5-8,11-12,17-24H2,(H,37,38).
What are the key properties of 2-cyclohexyl-2-[3-[[4-[3-(4-fluorophenyl)propyl]-4-hydroxypiperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid?
2-cyclohexyl-2-[3-[[4-[3-(4-fluorophenyl)propyl]-4-hydroxypiperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid has a molecular weight of 536.73 g/mol, XLogP of 5.72, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-2-[3-[[4-[3-(4-fluorophenyl)propyl]-4-hydroxypiperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid is sourced from PubChem (CID 21180677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).