[3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]-(1-methylbenzimidazol-4-yl)methanone

C29H31FN4OS — CID 18364757

IUPAC[3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]-(1-methylbenzimidazol-4-yl)methanone
SMILESCn1cnc2c(C(=O)N3CC(CN4CCC(c5ccc(F)cc5)CC4)C(c4ccsc4)C3)cccc21
InChIInChI=1S/C29H31FN4OS/c1-32-19-31-28-25(3-2-4-27(28)32)29(35)34-16-23(26(17-34)22-11-14-36-18-22)15-33-12-9-21(10-13-33)20-5-7-24(30)8-6-20/h2-8,11,14,18-19,21,23,26H,9-10,12-13,15-17H2,1H3
InChIKeyRAACFYSXZLLPJY-UHFFFAOYSA-N
MW502.66 g/mol
LogP5.51
Rot. Bonds5

About [3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]-(1-methylbenzimidazol-4-yl)methanone

[3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]-(1-methylbenzimidazol-4-yl)methanone (PubChem CID 18364757) has the molecular formula C29H31FN4OS and a molecular weight of 502.66 g/mol. Its IUPAC name is [3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]-(1-methylbenzimidazol-4-yl)methanone.

Molecular Properties

Compound Name[3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]-(1-methylbenzimidazol-4-yl)methanone
PubChem CID18364757
Molecular FormulaC29H31FN4OS
Molecular Weight502.66 g/mol
Exact Mass502.22
IUPAC Name[3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]-(1-methylbenzimidazol-4-yl)methanone
SMILESCn1cnc2c(C(=O)N3CC(CN4CCC(c5ccc(F)cc5)CC4)C(c4ccsc4)C3)cccc21
InChIInChI=1S/C29H31FN4OS/c1-32-19-31-28-25(3-2-4-27(28)32)29(35)34-16-23(26(17-34)22-11-14-36-18-22)15-33-12-9-21(10-13-33)20-5-7-24(30)8-6-20/h2-8,11,14,18-19,21,23,26H,9-10,12-13,15-17H2,1H3
InChIKeyRAACFYSXZLLPJY-UHFFFAOYSA-N
XLogP5.51
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.66
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[(3R,4R)-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidine-1-carbonyl]benzimidazol-1-yl]acetic acid
CID 20694255
[(4R)-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]-quinolin-8-ylmethanone
CID 142015454
(3-amino-2-methylphenyl)-[3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]methanone
CID 18364808
2,2,2-trifluoro-N-[2-[3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidine-1-carbonyl]phenyl]acetamide
CID 18364882
3-[7-[3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidine-1-carbonyl]indol-1-yl]propanamide
CID 20694462
N-[2-[7-[3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidine-1-carbonyl]indol-1-yl]ethyl]acetamide
CID 20694490
(4,5-dichloro-1,2-thiazol-3-yl)-[3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]methanone
CID 20694473
(2,3-dimethylphenyl)-[(3R)-3-[(4-phenylpiperidin-1-yl)methyl]-4-thiophen-3-ylpyrrolidin-1-yl]methanone
CID 147773860
naphthalen-1-yl-[(3R,4R)-3-[(4-phenylpiperidin-1-yl)methyl]-4-thiophen-3-ylpyrrolidin-1-yl]methanone
CID 20694266
[3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]-(2-methylnaphthalen-1-yl)methanone
CID 20694424
[3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]-(1H-indol-2-yl)methanone
CID 18364847
[(3R,4R)-3-[[4-(3,4-difluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]-naphthalen-1-ylmethanone
CID 142015424

Frequently Asked Questions

What is the IUPAC name of [3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]-(1-methylbenzimidazol-4-yl)methanone?
The IUPAC name of [3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]-(1-methylbenzimidazol-4-yl)methanone (CID 18364757) is [3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]-(1-methylbenzimidazol-4-yl)methanone.
What is the SMILES notation for [3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]-(1-methylbenzimidazol-4-yl)methanone?
The canonical SMILES for [3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]-(1-methylbenzimidazol-4-yl)methanone is Cn1cnc2c(C(=O)N3CC(CN4CCC(c5ccc(F)cc5)CC4)C(c4ccsc4)C3)cccc21.
What is the InChIKey of [3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]-(1-methylbenzimidazol-4-yl)methanone?
The InChIKey is RAACFYSXZLLPJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31FN4OS/c1-32-19-31-28-25(3-2-4-27(28)32)29(35)34-16-23(26(17-34)22-11-14-36-18-22)15-33-12-9-21(10-13-33)20-5-7-24(30)8-6-20/h2-8,11,14,18-19,21,23,26H,9-10,12-13,15-17H2,1H3.
What are the key properties of [3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]-(1-methylbenzimidazol-4-yl)methanone?
[3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]-(1-methylbenzimidazol-4-yl)methanone has a molecular weight of 502.66 g/mol, XLogP of 5.51, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]-(1-methylbenzimidazol-4-yl)methanone is sourced from PubChem (CID 18364757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).