1-fluorobutyl 3-[3-[2-[(4-chlorophenoxy)methyl]-5-methylbenzimidazol-1-yl]propyl]piperidine-1-carboxylate

C28H35ClFN3O3 — CID 67634706

IUPAC1-fluorobutyl 3-[3-[2-[(4-chlorophenoxy)methyl]-5-methylbenzimidazol-1-yl]propyl]piperidine-1-carboxylate
SMILESCCCC(F)OC(=O)N1CCCC(CCCn2c(COc3ccc(Cl)cc3)nc3cc(C)ccc32)C1
InChIInChI=1S/C28H35ClFN3O3/c1-3-6-26(30)36-28(34)32-15-4-7-21(18-32)8-5-16-33-25-14-9-20(2)17-24(25)31-27(33)19-35-23-12-10-22(29)11-13-23/h9-14,17,21,26H,3-8,15-16,18-19H2,1-2H3
InChIKeyNCYNQDXNURRSPI-UHFFFAOYSA-N
MW516.06 g/mol
LogP7.30
Rot. Bonds10

About 1-fluorobutyl 3-[3-[2-[(4-chlorophenoxy)methyl]-5-methylbenzimidazol-1-yl]propyl]piperidine-1-carboxylate

1-fluorobutyl 3-[3-[2-[(4-chlorophenoxy)methyl]-5-methylbenzimidazol-1-yl]propyl]piperidine-1-carboxylate (PubChem CID 67634706) has the molecular formula C28H35ClFN3O3 and a molecular weight of 516.06 g/mol. Its IUPAC name is 1-fluorobutyl 3-[3-[2-[(4-chlorophenoxy)methyl]-5-methylbenzimidazol-1-yl]propyl]piperidine-1-carboxylate.

Molecular Properties

Compound Name1-fluorobutyl 3-[3-[2-[(4-chlorophenoxy)methyl]-5-methylbenzimidazol-1-yl]propyl]piperidine-1-carboxylate
PubChem CID67634706
Molecular FormulaC28H35ClFN3O3
Molecular Weight516.06 g/mol
Exact Mass515.24
IUPAC Name1-fluorobutyl 3-[3-[2-[(4-chlorophenoxy)methyl]-5-methylbenzimidazol-1-yl]propyl]piperidine-1-carboxylate
SMILESCCCC(F)OC(=O)N1CCCC(CCCn2c(COc3ccc(Cl)cc3)nc3cc(C)ccc32)C1
InChIInChI=1S/C28H35ClFN3O3/c1-3-6-26(30)36-28(34)32-15-4-7-21(18-32)8-5-16-33-25-14-9-20(2)17-24(25)31-27(33)19-35-23-12-10-22(29)11-13-23/h9-14,17,21,26H,3-8,15-16,18-19H2,1-2H3
InChIKeyNCYNQDXNURRSPI-UHFFFAOYSA-N
XLogP7.30
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.06
LogP ≤ 57.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-fluorobutyl 3-[3-[2-[(4-chlorophenoxy)methyl]-5-methylbenzimidazol-1-yl]propyl]piperidine-1-carboxylate with MolForge

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Related Compounds

2-[(4-chlorophenoxy)methyl]-4,5-dimethyl-1-[3-(1-methylpiperidin-3-yl)propyl]benzimidazole
CID 20669096
tert-butyl 4-[3-[2-[(4-chlorophenoxy)methyl]benzimidazol-1-yl]propyl]piperidine-1-carboxylate
CID 10624700
tert-butyl (3S)-3-[3-[2-[(4-chlorophenoxy)methyl]-4-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]propoxy]benzimidazol-1-yl]propyl]piperidine-1-carboxylate
CID 70162310
2-[(4-chlorophenoxy)methyl]-6-methyl-1-(3-piperidin-1-ium-3-ylpropyl)benzimidazole;2,2,2-trifluoroacetate
CID 10649406
tert-butyl 3-[3-[5,6-dichloro-2-[(2,4-dichlorophenoxy)methyl]benzimidazol-1-yl]propyl]piperidine-1-carboxylate
CID 21188786
tert-butyl 3-[3-[2-[(4-chlorophenoxy)methyl]-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]methoxy]benzimidazol-1-yl]propyl]piperidine-1-carboxylate
CID 21188665
2-[(4-chlorophenoxy)methyl]-6-methyl-1-(3-piperidin-3-ylpropyl)benzimidazole
CID 10649407
tert-butyl 4-[4-[2-[(4-chlorophenoxy)methyl]-4,5-dimethylbenzimidazol-1-yl]butyl]piperidine-1-carboxylate
CID 21188499
tert-butyl 2-[3-[2-[(4-chlorophenoxy)methyl]-1-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]propyl]benzimidazol-4-yl]oxypropyl]piperidine-1-carboxylate
CID 10700082
tert-butyl 3-[3-[2-[(4-aminophenoxy)methyl]-4-methylbenzimidazol-1-yl]propyl]piperidine-1-carboxylate
CID 21188643
N-butyl-N-[3-[5-chloro-2-[(4-methylphenoxy)methyl]benzimidazol-1-yl]propyl]butan-1-amine
CID 46309703
1-(3-aminopiperidin-1-yl)-2-[2-[(4-chlorophenoxy)methyl]benzimidazol-1-yl]ethanone
CID 119380723

Frequently Asked Questions

What is the IUPAC name of 1-fluorobutyl 3-[3-[2-[(4-chlorophenoxy)methyl]-5-methylbenzimidazol-1-yl]propyl]piperidine-1-carboxylate?
The IUPAC name of 1-fluorobutyl 3-[3-[2-[(4-chlorophenoxy)methyl]-5-methylbenzimidazol-1-yl]propyl]piperidine-1-carboxylate (CID 67634706) is 1-fluorobutyl 3-[3-[2-[(4-chlorophenoxy)methyl]-5-methylbenzimidazol-1-yl]propyl]piperidine-1-carboxylate.
What is the SMILES notation for 1-fluorobutyl 3-[3-[2-[(4-chlorophenoxy)methyl]-5-methylbenzimidazol-1-yl]propyl]piperidine-1-carboxylate?
The canonical SMILES for 1-fluorobutyl 3-[3-[2-[(4-chlorophenoxy)methyl]-5-methylbenzimidazol-1-yl]propyl]piperidine-1-carboxylate is CCCC(F)OC(=O)N1CCCC(CCCn2c(COc3ccc(Cl)cc3)nc3cc(C)ccc32)C1.
What is the InChIKey of 1-fluorobutyl 3-[3-[2-[(4-chlorophenoxy)methyl]-5-methylbenzimidazol-1-yl]propyl]piperidine-1-carboxylate?
The InChIKey is NCYNQDXNURRSPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35ClFN3O3/c1-3-6-26(30)36-28(34)32-15-4-7-21(18-32)8-5-16-33-25-14-9-20(2)17-24(25)31-27(33)19-35-23-12-10-22(29)11-13-23/h9-14,17,21,26H,3-8,15-16,18-19H2,1-2H3.
What are the key properties of 1-fluorobutyl 3-[3-[2-[(4-chlorophenoxy)methyl]-5-methylbenzimidazol-1-yl]propyl]piperidine-1-carboxylate?
1-fluorobutyl 3-[3-[2-[(4-chlorophenoxy)methyl]-5-methylbenzimidazol-1-yl]propyl]piperidine-1-carboxylate has a molecular weight of 516.06 g/mol, XLogP of 7.30, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluorobutyl 3-[3-[2-[(4-chlorophenoxy)methyl]-5-methylbenzimidazol-1-yl]propyl]piperidine-1-carboxylate is sourced from PubChem (CID 67634706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).