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

C33H43F3N2O2 — CID 59963294

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

(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[3-(3,4-difluorophenyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]acetic acid (PubChem CID 59963294) has the molecular formula C33H43F3N2O2 and a molecular weight of 556.71 g/mol. Its IUPAC name is (2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[3-(3,4-difluorophenyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]acetic acid.

Molecular Properties

• Compound Name: (2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[3-(3,4-difluorophenyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]acetic acid
• PubChem CID: 59963294
• Molecular Formula: C33H43F3N2O2
• Molecular Weight: 556.71 g/mol
• Exact Mass: 556.33
• IUPAC Name: (2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[3-(3,4-difluorophenyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]acetic acid
• SMILES: O=C(O)[C@@H](C1CCCCC1)N1C[C@H](CN2CCC(CCCc3ccc(F)c(F)c3)CC2)[C@@H](c2cccc(F)c2)C1
• InChI: InChI=1S/C33H43F3N2O2/c34-28-11-5-10-26(19-28)29-22-38(32(33(39)40)25-8-2-1-3-9-25)21-27(29)20-37-16-14-23(15-17-37)6-4-7-24-12-13-30(35)31(36)18-24/h5,10-13,18-19,23,25,27,29,32H,1-4,6-9,14-17,20-22H2,(H,39,40)/t27-,29+,32+/m0/s1
• InChIKey: RSERYYQMVUAKJG-RTKAOUNRSA-N
• XLogP: 6.89
• TPSA: 43.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.71
LogP ≤ 5	6.89
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-(3,4-difluorophenyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]acetic acid?

The IUPAC name of (2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[3-(3,4-difluorophenyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]acetic acid (CID 59963294) is (2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[3-(3,4-difluorophenyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]acetic acid.

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

The canonical SMILES for (2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[3-(3,4-difluorophenyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]acetic acid is O=C(O)[C@@H](C1CCCCC1)N1C[C@H](CN2CCC(CCCc3ccc(F)c(F)c3)CC2)[C@@H](c2cccc(F)c2)C1.

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

The InChIKey is RSERYYQMVUAKJG-RTKAOUNRSA-N. The full InChI is InChI=1S/C33H43F3N2O2/c34-28-11-5-10-26(19-28)29-22-38(32(33(39)40)25-8-2-1-3-9-25)21-27(29)20-37-16-14-23(15-17-37)6-4-7-24-12-13-30(35)31(36)18-24/h5,10-13,18-19,23,25,27,29,32H,1-4,6-9,14-17,20-22H2,(H,39,40)/t27-,29+,32+/m0/s1.

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

(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[3-(3,4-difluorophenyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]acetic acid has a molecular weight of 556.71 g/mol, XLogP of 6.89, 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-(3,4-difluorophenyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]acetic acid is sourced from PubChem (CID 59963294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).