2-[(3S,4S)-3-[[4-(2-benzyl-4-ethyl-1,3-thiazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]acetic acid

C30H36FN3O2S — CID 20664106

IUPAC2-[(3S,4S)-3-[[4-(2-benzyl-4-ethyl-1,3-thiazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]acetic acid
SMILESCCc1nc(Cc2ccccc2)sc1C1CCN(C[C@H]2CN(CC(=O)O)C[C@@H]2c2cccc(F)c2)CC1
InChIInChI=1S/C30H36FN3O2S/c1-2-27-30(37-28(32-27)15-21-7-4-3-5-8-21)22-11-13-33(14-12-22)17-24-18-34(20-29(35)36)19-26(24)23-9-6-10-25(31)16-23/h3-10,16,22,24,26H,2,11-15,17-20H2,1H3,(H,35,36)/t24-,26+/m0/s1
InChIKeyGIYNMDQTSSRMMI-AZGAKELHSA-N
MW521.70 g/mol
LogP5.41
Rot. Bonds9

About 2-[(3S,4S)-3-[[4-(2-benzyl-4-ethyl-1,3-thiazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]acetic acid

2-[(3S,4S)-3-[[4-(2-benzyl-4-ethyl-1,3-thiazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]acetic acid (PubChem CID 20664106) has the molecular formula C30H36FN3O2S and a molecular weight of 521.70 g/mol. Its IUPAC name is 2-[(3S,4S)-3-[[4-(2-benzyl-4-ethyl-1,3-thiazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S,4S)-3-[[4-(2-benzyl-4-ethyl-1,3-thiazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]acetic acid
PubChem CID20664106
Molecular FormulaC30H36FN3O2S
Molecular Weight521.70 g/mol
Exact Mass521.25
IUPAC Name2-[(3S,4S)-3-[[4-(2-benzyl-4-ethyl-1,3-thiazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]acetic acid
SMILESCCc1nc(Cc2ccccc2)sc1C1CCN(C[C@H]2CN(CC(=O)O)C[C@@H]2c2cccc(F)c2)CC1
InChIInChI=1S/C30H36FN3O2S/c1-2-27-30(37-28(32-27)15-21-7-4-3-5-8-21)22-11-13-33(14-12-22)17-24-18-34(20-29(35)36)19-26(24)23-9-6-10-25(31)16-23/h3-10,16,22,24,26H,2,11-15,17-20H2,1H3,(H,35,36)/t24-,26+/m0/s1
InChIKeyGIYNMDQTSSRMMI-AZGAKELHSA-N
XLogP5.41
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.70
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4S)-3-[[4-(2-benzyl-4-ethyl-1,3-thiazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]acetic acid?
The IUPAC name of 2-[(3S,4S)-3-[[4-(2-benzyl-4-ethyl-1,3-thiazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]acetic acid (CID 20664106) is 2-[(3S,4S)-3-[[4-(2-benzyl-4-ethyl-1,3-thiazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]acetic acid.
What is the SMILES notation for 2-[(3S,4S)-3-[[4-(2-benzyl-4-ethyl-1,3-thiazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]acetic acid?
The canonical SMILES for 2-[(3S,4S)-3-[[4-(2-benzyl-4-ethyl-1,3-thiazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]acetic acid is CCc1nc(Cc2ccccc2)sc1C1CCN(C[C@H]2CN(CC(=O)O)C[C@@H]2c2cccc(F)c2)CC1.
What is the InChIKey of 2-[(3S,4S)-3-[[4-(2-benzyl-4-ethyl-1,3-thiazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]acetic acid?
The InChIKey is GIYNMDQTSSRMMI-AZGAKELHSA-N. The full InChI is InChI=1S/C30H36FN3O2S/c1-2-27-30(37-28(32-27)15-21-7-4-3-5-8-21)22-11-13-33(14-12-22)17-24-18-34(20-29(35)36)19-26(24)23-9-6-10-25(31)16-23/h3-10,16,22,24,26H,2,11-15,17-20H2,1H3,(H,35,36)/t24-,26+/m0/s1.
What are the key properties of 2-[(3S,4S)-3-[[4-(2-benzyl-4-ethyl-1,3-thiazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]acetic acid?
2-[(3S,4S)-3-[[4-(2-benzyl-4-ethyl-1,3-thiazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]acetic acid has a molecular weight of 521.70 g/mol, XLogP of 5.41, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,4S)-3-[[4-(2-benzyl-4-ethyl-1,3-thiazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]acetic acid is sourced from PubChem (CID 20664106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).