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

C36H46F2N4O2 — CID 59959057

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

(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[5-[difluoro(phenyl)methyl]-1-ethylpyrazol-3-yl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid (PubChem CID 59959057) has the molecular formula C36H46F2N4O2 and a molecular weight of 604.79 g/mol. Its IUPAC name is (2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[5-[difluoro(phenyl)methyl]-1-ethylpyrazol-3-yl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid.

Molecular Properties

• Compound Name: (2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[5-[difluoro(phenyl)methyl]-1-ethylpyrazol-3-yl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid
• PubChem CID: 59959057
• Molecular Formula: C36H46F2N4O2
• Molecular Weight: 604.79 g/mol
• Exact Mass: 604.36
• IUPAC Name: (2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[5-[difluoro(phenyl)methyl]-1-ethylpyrazol-3-yl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid
• SMILES: CCn1nc(C2CCN(C[C@H]3CN([C@@H](C(=O)O)C4CCCCC4)C[C@@H]3c3ccccc3)CC2)cc1C(F)(F)c1ccccc1
• InChI: InChI=1S/C36H46F2N4O2/c1-2-42-33(36(37,38)30-16-10-5-11-17-30)22-32(39-42)27-18-20-40(21-19-27)23-29-24-41(25-31(29)26-12-6-3-7-13-26)34(35(43)44)28-14-8-4-9-15-28/h3,5-7,10-13,16-17,22,27-29,31,34H,2,4,8-9,14-15,18-21,23-25H2,1H3,(H,43,44)/t29-,31+,34+/m0/s1
• InChIKey: JKBSQLKILJYIGE-JUERCWOXSA-N
• XLogP: 6.97
• TPSA: 61.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.79
LogP ≤ 5	6.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[5-[difluoro(phenyl)methyl]-1-ethylpyrazol-3-yl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid (CID 59959057) is (2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[5-[difluoro(phenyl)methyl]-1-ethylpyrazol-3-yl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid.

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

The canonical SMILES for (2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[5-[difluoro(phenyl)methyl]-1-ethylpyrazol-3-yl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid is CCn1nc(C2CCN(C[C@H]3CN([C@@H](C(=O)O)C4CCCCC4)C[C@@H]3c3ccccc3)CC2)cc1C(F)(F)c1ccccc1.

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

The InChIKey is JKBSQLKILJYIGE-JUERCWOXSA-N. The full InChI is InChI=1S/C36H46F2N4O2/c1-2-42-33(36(37,38)30-16-10-5-11-17-30)22-32(39-42)27-18-20-40(21-19-27)23-29-24-41(25-31(29)26-12-6-3-7-13-26)34(35(43)44)28-14-8-4-9-15-28/h3,5-7,10-13,16-17,22,27-29,31,34H,2,4,8-9,14-15,18-21,23-25H2,1H3,(H,43,44)/t29-,31+,34+/m0/s1.

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

(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[5-[difluoro(phenyl)methyl]-1-ethylpyrazol-3-yl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid has a molecular weight of 604.79 g/mol, XLogP of 6.97, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[5-[difluoro(phenyl)methyl]-1-ethylpyrazol-3-yl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid is sourced from PubChem (CID 59959057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).