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

C33H45FN2O3 — CID 20672373

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

(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[3-(4-fluorophenyl)propyl]-4-hydroxypiperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid (PubChem CID 20672373) has the molecular formula C33H45FN2O3 and a molecular weight of 536.73 g/mol. Its IUPAC name is (2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[3-(4-fluorophenyl)propyl]-4-hydroxypiperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid.

Molecular Properties

• Compound Name: (2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[3-(4-fluorophenyl)propyl]-4-hydroxypiperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid
• PubChem CID: 20672373
• Molecular Formula: C33H45FN2O3
• Molecular Weight: 536.73 g/mol
• Exact Mass: 536.34
• IUPAC Name: (2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[3-(4-fluorophenyl)propyl]-4-hydroxypiperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid
• SMILES: O=C(O)[C@@H](C1CCCCC1)N1C[C@H](CN2CCC(O)(CCCc3ccc(F)cc3)CC2)[C@@H](c2ccccc2)C1
• InChI: 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)/t28-,30+,31+/m0/s1
• InChIKey: QOMFKHXEEPGTLC-FAOMPSFFSA-N
• XLogP: 5.72
• TPSA: 64.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.73
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[3-(4-fluorophenyl)propyl]-4-hydroxypiperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid?

The IUPAC name of (2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[3-(4-fluorophenyl)propyl]-4-hydroxypiperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid (CID 20672373) is (2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[3-(4-fluorophenyl)propyl]-4-hydroxypiperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid.

What is the SMILES notation for (2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[3-(4-fluorophenyl)propyl]-4-hydroxypiperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid?

The canonical SMILES for (2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[3-(4-fluorophenyl)propyl]-4-hydroxypiperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid is O=C(O)[C@@H](C1CCCCC1)N1C[C@H](CN2CCC(O)(CCCc3ccc(F)cc3)CC2)[C@@H](c2ccccc2)C1.

What is the InChIKey of (2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[3-(4-fluorophenyl)propyl]-4-hydroxypiperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid?

The InChIKey is QOMFKHXEEPGTLC-FAOMPSFFSA-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)/t28-,30+,31+/m0/s1.

What are the key properties of (2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[3-(4-fluorophenyl)propyl]-4-hydroxypiperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid?

(2R)-2-cyclohexyl-2-[(3S,4S)-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 (2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[3-(4-fluorophenyl)propyl]-4-hydroxypiperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid is sourced from PubChem (CID 20672373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).