methyl 2-[4-[(3R,4R)-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidine-1-carbonyl]-1H-benzimidazol-2-yl]acetate

C31H33FN4O3S — CID 70257799

IUPACmethyl 2-[4-[(3R,4R)-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidine-1-carbonyl]-1H-benzimidazol-2-yl]acetate
SMILESCOC(=O)Cc1nc2c(C(=O)N3C[C@@H](CN4CCC(c5ccc(F)cc5)CC4)[C@H](c4ccsc4)C3)cccc2[nH]1
InChIInChI=1S/C31H33FN4O3S/c1-39-29(37)15-28-33-27-4-2-3-25(30(27)34-28)31(38)36-17-23(26(18-36)22-11-14-40-19-22)16-35-12-9-21(10-13-35)20-5-7-24(32)8-6-20/h2-8,11,14,19,21,23,26H,9-10,12-13,15-18H2,1H3,(H,33,34)/t23-,26+/m1/s1
InChIKeyHTSZQRVSXSSHCA-BVAGGSTKSA-N
MW560.70 g/mol
LogP5.21
Rot. Bonds7

About methyl 2-[4-[(3R,4R)-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidine-1-carbonyl]-1H-benzimidazol-2-yl]acetate

methyl 2-[4-[(3R,4R)-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidine-1-carbonyl]-1H-benzimidazol-2-yl]acetate (PubChem CID 70257799) has the molecular formula C31H33FN4O3S and a molecular weight of 560.70 g/mol. Its IUPAC name is methyl 2-[4-[(3R,4R)-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidine-1-carbonyl]-1H-benzimidazol-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[(3R,4R)-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidine-1-carbonyl]-1H-benzimidazol-2-yl]acetate
PubChem CID70257799
Molecular FormulaC31H33FN4O3S
Molecular Weight560.70 g/mol
Exact Mass560.23
IUPAC Namemethyl 2-[4-[(3R,4R)-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidine-1-carbonyl]-1H-benzimidazol-2-yl]acetate
SMILESCOC(=O)Cc1nc2c(C(=O)N3C[C@@H](CN4CCC(c5ccc(F)cc5)CC4)[C@H](c4ccsc4)C3)cccc2[nH]1
InChIInChI=1S/C31H33FN4O3S/c1-39-29(37)15-28-33-27-4-2-3-25(30(27)34-28)31(38)36-17-23(26(18-36)22-11-14-40-19-22)16-35-12-9-21(10-13-35)20-5-7-24(32)8-6-20/h2-8,11,14,19,21,23,26H,9-10,12-13,15-18H2,1H3,(H,33,34)/t23-,26+/m1/s1
InChIKeyHTSZQRVSXSSHCA-BVAGGSTKSA-N
XLogP5.21
TPSA78.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.70
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 2-[4-[(3R,4R)-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidine-1-carbonyl]-1H-benzimidazol-2-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[(3R,4R)-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidine-1-carbonyl]-1H-benzimidazol-2-yl]acetate?
The IUPAC name of methyl 2-[4-[(3R,4R)-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidine-1-carbonyl]-1H-benzimidazol-2-yl]acetate (CID 70257799) is methyl 2-[4-[(3R,4R)-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidine-1-carbonyl]-1H-benzimidazol-2-yl]acetate.
What is the SMILES notation for methyl 2-[4-[(3R,4R)-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidine-1-carbonyl]-1H-benzimidazol-2-yl]acetate?
The canonical SMILES for methyl 2-[4-[(3R,4R)-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidine-1-carbonyl]-1H-benzimidazol-2-yl]acetate is COC(=O)Cc1nc2c(C(=O)N3C[C@@H](CN4CCC(c5ccc(F)cc5)CC4)[C@H](c4ccsc4)C3)cccc2[nH]1.
What is the InChIKey of methyl 2-[4-[(3R,4R)-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidine-1-carbonyl]-1H-benzimidazol-2-yl]acetate?
The InChIKey is HTSZQRVSXSSHCA-BVAGGSTKSA-N. The full InChI is InChI=1S/C31H33FN4O3S/c1-39-29(37)15-28-33-27-4-2-3-25(30(27)34-28)31(38)36-17-23(26(18-36)22-11-14-40-19-22)16-35-12-9-21(10-13-35)20-5-7-24(32)8-6-20/h2-8,11,14,19,21,23,26H,9-10,12-13,15-18H2,1H3,(H,33,34)/t23-,26+/m1/s1.
What are the key properties of methyl 2-[4-[(3R,4R)-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidine-1-carbonyl]-1H-benzimidazol-2-yl]acetate?
methyl 2-[4-[(3R,4R)-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidine-1-carbonyl]-1H-benzimidazol-2-yl]acetate has a molecular weight of 560.70 g/mol, XLogP of 5.21, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[(3R,4R)-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidine-1-carbonyl]-1H-benzimidazol-2-yl]acetate is sourced from PubChem (CID 70257799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).