(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[3-(3,5-difluorophenyl)propyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid

C33H44F2N2O2 — CID 20672355

About (2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[3-(3,5-difluorophenyl)propyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid

(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[3-(3,5-difluorophenyl)propyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid (PubChem CID 20672355) has the molecular formula C33H44F2N2O2 and a molecular weight of 538.72 g/mol. Its IUPAC name is (2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[3-(3,5-difluorophenyl)propyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid.

Molecular Properties

• Compound Name: (2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[3-(3,5-difluorophenyl)propyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid
• PubChem CID: 20672355
• Molecular Formula: C33H44F2N2O2
• Molecular Weight: 538.72 g/mol
• Exact Mass: 538.34
• IUPAC Name: (2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[3-(3,5-difluorophenyl)propyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid
• SMILES: O=C(O)[C@@H](C1CCCCC1)N1C[C@H](CN2CCC(CCCc3cc(F)cc(F)c3)CC2)[C@@H](c2ccccc2)C1
• InChI: InChI=1S/C33H44F2N2O2/c34-29-18-25(19-30(35)20-29)9-7-8-24-14-16-36(17-15-24)21-28-22-37(23-31(28)26-10-3-1-4-11-26)32(33(38)39)27-12-5-2-6-13-27/h1,3-4,10-11,18-20,24,27-28,31-32H,2,5-9,12-17,21-23H2,(H,38,39)/t28-,31+,32+/m0/s1
• InChIKey: BMYYJPPCRWTETI-AVXDPSIRSA-N
• XLogP: 6.75
• TPSA: 43.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.72
LogP ≤ 5	6.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[3-(3,5-difluorophenyl)propyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid?

The IUPAC name of (2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[3-(3,5-difluorophenyl)propyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid (CID 20672355) is (2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[3-(3,5-difluorophenyl)propyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid.

What is the SMILES notation for (2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[3-(3,5-difluorophenyl)propyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid?

The canonical SMILES for (2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[3-(3,5-difluorophenyl)propyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid is O=C(O)[C@@H](C1CCCCC1)N1C[C@H](CN2CCC(CCCc3cc(F)cc(F)c3)CC2)[C@@H](c2ccccc2)C1.

What is the InChIKey of (2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[3-(3,5-difluorophenyl)propyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid?

The InChIKey is BMYYJPPCRWTETI-AVXDPSIRSA-N. The full InChI is InChI=1S/C33H44F2N2O2/c34-29-18-25(19-30(35)20-29)9-7-8-24-14-16-36(17-15-24)21-28-22-37(23-31(28)26-10-3-1-4-11-26)32(33(38)39)27-12-5-2-6-13-27/h1,3-4,10-11,18-20,24,27-28,31-32H,2,5-9,12-17,21-23H2,(H,38,39)/t28-,31+,32+/m0/s1.

What are the key properties of (2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[3-(3,5-difluorophenyl)propyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid?

(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[3-(3,5-difluorophenyl)propyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid has a molecular weight of 538.72 g/mol, XLogP of 6.75, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[3-(3,5-difluorophenyl)propyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid is sourced from PubChem (CID 20672355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).