5-chloro-7-[1-[[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]methoxy]ethyl]-3-methyl-1H-benzimidazol-2-one

C23H27ClFN3O2 — CID 25161231

IUPAC5-chloro-7-[1-[[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]methoxy]ethyl]-3-methyl-1H-benzimidazol-2-one
SMILESCC(OCC1(c2ccc(F)cc2)CCN(C)CC1)c1cc(Cl)cc2c1[nH]c(=O)n2C
InChIInChI=1S/C23H27ClFN3O2/c1-15(19-12-17(24)13-20-21(19)26-22(29)28(20)3)30-14-23(8-10-27(2)11-9-23)16-4-6-18(25)7-5-16/h4-7,12-13,15H,8-11,14H2,1-3H3,(H,26,29)
InChIKeyBMSADVUYAIYAFK-UHFFFAOYSA-N
MW431.94 g/mol
LogP4.40
Rot. Bonds5

About 5-chloro-7-[1-[[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]methoxy]ethyl]-3-methyl-1H-benzimidazol-2-one

5-chloro-7-[1-[[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]methoxy]ethyl]-3-methyl-1H-benzimidazol-2-one (PubChem CID 25161231) has the molecular formula C23H27ClFN3O2 and a molecular weight of 431.94 g/mol. Its IUPAC name is 5-chloro-7-[1-[[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]methoxy]ethyl]-3-methyl-1H-benzimidazol-2-one.

Molecular Properties

Compound Name5-chloro-7-[1-[[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]methoxy]ethyl]-3-methyl-1H-benzimidazol-2-one
PubChem CID25161231
Molecular FormulaC23H27ClFN3O2
Molecular Weight431.94 g/mol
Exact Mass431.18
IUPAC Name5-chloro-7-[1-[[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]methoxy]ethyl]-3-methyl-1H-benzimidazol-2-one
SMILESCC(OCC1(c2ccc(F)cc2)CCN(C)CC1)c1cc(Cl)cc2c1[nH]c(=O)n2C
InChIInChI=1S/C23H27ClFN3O2/c1-15(19-12-17(24)13-20-21(19)26-22(29)28(20)3)30-14-23(8-10-27(2)11-9-23)16-4-6-18(25)7-5-16/h4-7,12-13,15H,8-11,14H2,1-3H3,(H,26,29)
InChIKeyBMSADVUYAIYAFK-UHFFFAOYSA-N
XLogP4.40
TPSA50.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.94
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-7-[1-[[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]methoxy]ethyl]-3-methyl-1H-benzimidazol-2-one?
The IUPAC name of 5-chloro-7-[1-[[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]methoxy]ethyl]-3-methyl-1H-benzimidazol-2-one (CID 25161231) is 5-chloro-7-[1-[[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]methoxy]ethyl]-3-methyl-1H-benzimidazol-2-one.
What is the SMILES notation for 5-chloro-7-[1-[[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]methoxy]ethyl]-3-methyl-1H-benzimidazol-2-one?
The canonical SMILES for 5-chloro-7-[1-[[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]methoxy]ethyl]-3-methyl-1H-benzimidazol-2-one is CC(OCC1(c2ccc(F)cc2)CCN(C)CC1)c1cc(Cl)cc2c1[nH]c(=O)n2C.
What is the InChIKey of 5-chloro-7-[1-[[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]methoxy]ethyl]-3-methyl-1H-benzimidazol-2-one?
The InChIKey is BMSADVUYAIYAFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClFN3O2/c1-15(19-12-17(24)13-20-21(19)26-22(29)28(20)3)30-14-23(8-10-27(2)11-9-23)16-4-6-18(25)7-5-16/h4-7,12-13,15H,8-11,14H2,1-3H3,(H,26,29).
What are the key properties of 5-chloro-7-[1-[[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]methoxy]ethyl]-3-methyl-1H-benzimidazol-2-one?
5-chloro-7-[1-[[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]methoxy]ethyl]-3-methyl-1H-benzimidazol-2-one has a molecular weight of 431.94 g/mol, XLogP of 4.40, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-7-[1-[[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]methoxy]ethyl]-3-methyl-1H-benzimidazol-2-one is sourced from PubChem (CID 25161231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).