2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]ethyl 4-methoxybenzoate;hydrochloride

C29H32ClFN4O3 — CID 45264335

IUPAC2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]ethyl 4-methoxybenzoate;hydrochloride
SMILESCOc1ccc(C(=O)OCCN2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1.Cl
InChIInChI=1S/C29H31FN4O3.ClH/c1-36-25-12-8-22(9-13-25)28(35)37-19-18-33-16-14-24(15-17-33)31-29-32-26-4-2-3-5-27(26)34(29)20-21-6-10-23(30)11-7-21;/h2-13,24H,14-20H2,1H3,(H,31,32);1H
InChIKeyXLMFCHRYKKDYDN-UHFFFAOYSA-N
MW539.05 g/mol
LogP5.39
Rot. Bonds9

About 2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]ethyl 4-methoxybenzoate;hydrochloride

2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]ethyl 4-methoxybenzoate;hydrochloride (PubChem CID 45264335) has the molecular formula C29H32ClFN4O3 and a molecular weight of 539.05 g/mol. Its IUPAC name is 2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]ethyl 4-methoxybenzoate;hydrochloride.

Molecular Properties

Compound Name2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]ethyl 4-methoxybenzoate;hydrochloride
PubChem CID45264335
Molecular FormulaC29H32ClFN4O3
Molecular Weight539.05 g/mol
Exact Mass538.21
IUPAC Name2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]ethyl 4-methoxybenzoate;hydrochloride
SMILESCOc1ccc(C(=O)OCCN2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1.Cl
InChIInChI=1S/C29H31FN4O3.ClH/c1-36-25-12-8-22(9-13-25)28(35)37-19-18-33-16-14-24(15-17-33)31-29-32-26-4-2-3-5-27(26)34(29)20-21-6-10-23(30)11-7-21;/h2-13,24H,14-20H2,1H3,(H,31,32);1H
InChIKeyXLMFCHRYKKDYDN-UHFFFAOYSA-N
XLogP5.39
TPSA68.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.05
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]ethyl 4-methoxybenzoate;hydrochloride?
The IUPAC name of 2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]ethyl 4-methoxybenzoate;hydrochloride (CID 45264335) is 2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]ethyl 4-methoxybenzoate;hydrochloride.
What is the SMILES notation for 2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]ethyl 4-methoxybenzoate;hydrochloride?
The canonical SMILES for 2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]ethyl 4-methoxybenzoate;hydrochloride is COc1ccc(C(=O)OCCN2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1.Cl.
What is the InChIKey of 2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]ethyl 4-methoxybenzoate;hydrochloride?
The InChIKey is XLMFCHRYKKDYDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31FN4O3.ClH/c1-36-25-12-8-22(9-13-25)28(35)37-19-18-33-16-14-24(15-17-33)31-29-32-26-4-2-3-5-27(26)34(29)20-21-6-10-23(30)11-7-21;/h2-13,24H,14-20H2,1H3,(H,31,32);1H.
What are the key properties of 2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]ethyl 4-methoxybenzoate;hydrochloride?
2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]ethyl 4-methoxybenzoate;hydrochloride has a molecular weight of 539.05 g/mol, XLogP of 5.39, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]ethyl 4-methoxybenzoate;hydrochloride is sourced from PubChem (CID 45264335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).