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

C34H42FN3O2S — CID 59959018

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

(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[2-[(4-fluorophenyl)methyl]-1,3-thiazol-5-yl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid (PubChem CID 59959018) has the molecular formula C34H42FN3O2S and a molecular weight of 575.79 g/mol. Its IUPAC name is (2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[2-[(4-fluorophenyl)methyl]-1,3-thiazol-5-yl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid.

Molecular Properties

• Compound Name: (2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[2-[(4-fluorophenyl)methyl]-1,3-thiazol-5-yl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid
• PubChem CID: 59959018
• Molecular Formula: C34H42FN3O2S
• Molecular Weight: 575.79 g/mol
• Exact Mass: 575.30
• IUPAC Name: (2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[2-[(4-fluorophenyl)methyl]-1,3-thiazol-5-yl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid
• SMILES: O=C(O)[C@@H](C1CCCCC1)N1C[C@H](CN2CCC(c3cnc(Cc4ccc(F)cc4)s3)CC2)[C@@H](c2ccccc2)C1
• InChI: InChI=1S/C34H42FN3O2S/c35-29-13-11-24(12-14-29)19-32-36-20-31(41-32)26-15-17-37(18-16-26)21-28-22-38(23-30(28)25-7-3-1-4-8-25)33(34(39)40)27-9-5-2-6-10-27/h1,3-4,7-8,11-14,20,26-28,30,33H,2,5-6,9-10,15-19,21-23H2,(H,39,40)/t28-,30+,33+/m0/s1
• InChIKey: AAEWZJCILYLJLG-CYAJSLOXSA-N
• XLogP: 6.80
• TPSA: 56.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.79
LogP ≤ 5	6.80
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-[2-[(4-fluorophenyl)methyl]-1,3-thiazol-5-yl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid?

The IUPAC name of (2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[2-[(4-fluorophenyl)methyl]-1,3-thiazol-5-yl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid (CID 59959018) is (2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[2-[(4-fluorophenyl)methyl]-1,3-thiazol-5-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-[2-[(4-fluorophenyl)methyl]-1,3-thiazol-5-yl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid?

The canonical SMILES for (2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[2-[(4-fluorophenyl)methyl]-1,3-thiazol-5-yl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid is O=C(O)[C@@H](C1CCCCC1)N1C[C@H](CN2CCC(c3cnc(Cc4ccc(F)cc4)s3)CC2)[C@@H](c2ccccc2)C1.

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

The InChIKey is AAEWZJCILYLJLG-CYAJSLOXSA-N. The full InChI is InChI=1S/C34H42FN3O2S/c35-29-13-11-24(12-14-29)19-32-36-20-31(41-32)26-15-17-37(18-16-26)21-28-22-38(23-30(28)25-7-3-1-4-8-25)33(34(39)40)27-9-5-2-6-10-27/h1,3-4,7-8,11-14,20,26-28,30,33H,2,5-6,9-10,15-19,21-23H2,(H,39,40)/t28-,30+,33+/m0/s1.

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

(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[2-[(4-fluorophenyl)methyl]-1,3-thiazol-5-yl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid has a molecular weight of 575.79 g/mol, XLogP of 6.80, 9 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-[2-[(4-fluorophenyl)methyl]-1,3-thiazol-5-yl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid is sourced from PubChem (CID 59959018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).