(2,5-dichlorophenyl)-[4-[[2-(phenoxymethyl)benzimidazol-1-yl]methyl]piperidin-1-yl]methanone

C27H25Cl2N3O2 — CID 121079067

IUPAC(2,5-dichlorophenyl)-[4-[[2-(phenoxymethyl)benzimidazol-1-yl]methyl]piperidin-1-yl]methanone
SMILESO=C(c1cc(Cl)ccc1Cl)N1CCC(Cn2c(COc3ccccc3)nc3ccccc32)CC1
InChIInChI=1S/C27H25Cl2N3O2/c28-20-10-11-23(29)22(16-20)27(33)31-14-12-19(13-15-31)17-32-25-9-5-4-8-24(25)30-26(32)18-34-21-6-2-1-3-7-21/h1-11,16,19H,12-15,17-18H2
InChIKeyDXUBABXHHPQHPS-UHFFFAOYSA-N
MW494.42 g/mol
LogP6.47
Rot. Bonds6

About (2,5-dichlorophenyl)-[4-[[2-(phenoxymethyl)benzimidazol-1-yl]methyl]piperidin-1-yl]methanone

(2,5-dichlorophenyl)-[4-[[2-(phenoxymethyl)benzimidazol-1-yl]methyl]piperidin-1-yl]methanone (PubChem CID 121079067) has the molecular formula C27H25Cl2N3O2 and a molecular weight of 494.42 g/mol. Its IUPAC name is (2,5-dichlorophenyl)-[4-[[2-(phenoxymethyl)benzimidazol-1-yl]methyl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(2,5-dichlorophenyl)-[4-[[2-(phenoxymethyl)benzimidazol-1-yl]methyl]piperidin-1-yl]methanone
PubChem CID121079067
Molecular FormulaC27H25Cl2N3O2
Molecular Weight494.42 g/mol
Exact Mass493.13
IUPAC Name(2,5-dichlorophenyl)-[4-[[2-(phenoxymethyl)benzimidazol-1-yl]methyl]piperidin-1-yl]methanone
SMILESO=C(c1cc(Cl)ccc1Cl)N1CCC(Cn2c(COc3ccccc3)nc3ccccc32)CC1
InChIInChI=1S/C27H25Cl2N3O2/c28-20-10-11-23(29)22(16-20)27(33)31-14-12-19(13-15-31)17-32-25-9-5-4-8-24(25)30-26(32)18-34-21-6-2-1-3-7-21/h1-11,16,19H,12-15,17-18H2
InChIKeyDXUBABXHHPQHPS-UHFFFAOYSA-N
XLogP6.47
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.42
LogP ≤ 56.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2,5-dichlorophenyl)-[4-[[2-(phenoxymethyl)benzimidazol-1-yl]methyl]piperidin-1-yl]methanone?
The IUPAC name of (2,5-dichlorophenyl)-[4-[[2-(phenoxymethyl)benzimidazol-1-yl]methyl]piperidin-1-yl]methanone (CID 121079067) is (2,5-dichlorophenyl)-[4-[[2-(phenoxymethyl)benzimidazol-1-yl]methyl]piperidin-1-yl]methanone.
What is the SMILES notation for (2,5-dichlorophenyl)-[4-[[2-(phenoxymethyl)benzimidazol-1-yl]methyl]piperidin-1-yl]methanone?
The canonical SMILES for (2,5-dichlorophenyl)-[4-[[2-(phenoxymethyl)benzimidazol-1-yl]methyl]piperidin-1-yl]methanone is O=C(c1cc(Cl)ccc1Cl)N1CCC(Cn2c(COc3ccccc3)nc3ccccc32)CC1.
What is the InChIKey of (2,5-dichlorophenyl)-[4-[[2-(phenoxymethyl)benzimidazol-1-yl]methyl]piperidin-1-yl]methanone?
The InChIKey is DXUBABXHHPQHPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25Cl2N3O2/c28-20-10-11-23(29)22(16-20)27(33)31-14-12-19(13-15-31)17-32-25-9-5-4-8-24(25)30-26(32)18-34-21-6-2-1-3-7-21/h1-11,16,19H,12-15,17-18H2.
What are the key properties of (2,5-dichlorophenyl)-[4-[[2-(phenoxymethyl)benzimidazol-1-yl]methyl]piperidin-1-yl]methanone?
(2,5-dichlorophenyl)-[4-[[2-(phenoxymethyl)benzimidazol-1-yl]methyl]piperidin-1-yl]methanone has a molecular weight of 494.42 g/mol, XLogP of 6.47, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dichlorophenyl)-[4-[[2-(phenoxymethyl)benzimidazol-1-yl]methyl]piperidin-1-yl]methanone is sourced from PubChem (CID 121079067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).