ethyl 4-[[5-chloro-1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidine-1-carboxylate

C22H24ClFN4O2 — CID 12891489

IUPACethyl 4-[[5-chloro-1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(Nc2nc3cc(Cl)ccc3n2Cc2ccc(F)cc2)CC1
InChIInChI=1S/C22H24ClFN4O2/c1-2-30-22(29)27-11-9-18(10-12-27)25-21-26-19-13-16(23)5-8-20(19)28(21)14-15-3-6-17(24)7-4-15/h3-8,13,18H,2,9-12,14H2,1H3,(H,25,26)
InChIKeyFAZUYZBTSGCVSX-UHFFFAOYSA-N
MW430.91 g/mol
LogP4.91
Rot. Bonds5

About ethyl 4-[[5-chloro-1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidine-1-carboxylate

ethyl 4-[[5-chloro-1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidine-1-carboxylate (PubChem CID 12891489) has the molecular formula C22H24ClFN4O2 and a molecular weight of 430.91 g/mol. Its IUPAC name is ethyl 4-[[5-chloro-1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[5-chloro-1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidine-1-carboxylate
PubChem CID12891489
Molecular FormulaC22H24ClFN4O2
Molecular Weight430.91 g/mol
Exact Mass430.16
IUPAC Nameethyl 4-[[5-chloro-1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(Nc2nc3cc(Cl)ccc3n2Cc2ccc(F)cc2)CC1
InChIInChI=1S/C22H24ClFN4O2/c1-2-30-22(29)27-11-9-18(10-12-27)25-21-26-19-13-16(23)5-8-20(19)28(21)14-15-3-6-17(24)7-4-15/h3-8,13,18H,2,9-12,14H2,1H3,(H,25,26)
InChIKeyFAZUYZBTSGCVSX-UHFFFAOYSA-N
XLogP4.91
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.91
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[5-chloro-1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[5-chloro-1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidine-1-carboxylate (CID 12891489) is ethyl 4-[[5-chloro-1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[5-chloro-1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[5-chloro-1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidine-1-carboxylate is CCOC(=O)N1CCC(Nc2nc3cc(Cl)ccc3n2Cc2ccc(F)cc2)CC1.
What is the InChIKey of ethyl 4-[[5-chloro-1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidine-1-carboxylate?
The InChIKey is FAZUYZBTSGCVSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClFN4O2/c1-2-30-22(29)27-11-9-18(10-12-27)25-21-26-19-13-16(23)5-8-20(19)28(21)14-15-3-6-17(24)7-4-15/h3-8,13,18H,2,9-12,14H2,1H3,(H,25,26).
What are the key properties of ethyl 4-[[5-chloro-1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidine-1-carboxylate?
ethyl 4-[[5-chloro-1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidine-1-carboxylate has a molecular weight of 430.91 g/mol, XLogP of 4.91, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[5-chloro-1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 12891489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).