1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-[4-(hydroxymethyl)piperidin-1-yl]ethanone

C19H27ClFN3O2 — CID 55703517

IUPAC1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-[4-(hydroxymethyl)piperidin-1-yl]ethanone
SMILESO=C(CN1CCC(CO)CC1)N1CCN(Cc2c(F)cccc2Cl)CC1
InChIInChI=1S/C19H27ClFN3O2/c20-17-2-1-3-18(21)16(17)12-23-8-10-24(11-9-23)19(26)13-22-6-4-15(14-25)5-7-22/h1-3,15,25H,4-14H2
InChIKeyKZRNVCFWLKMVOQ-UHFFFAOYSA-N
MW383.90 g/mol
LogP1.83
Rot. Bonds5

About 1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-[4-(hydroxymethyl)piperidin-1-yl]ethanone

1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-[4-(hydroxymethyl)piperidin-1-yl]ethanone (PubChem CID 55703517) has the molecular formula C19H27ClFN3O2 and a molecular weight of 383.90 g/mol. Its IUPAC name is 1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-[4-(hydroxymethyl)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-[4-(hydroxymethyl)piperidin-1-yl]ethanone
PubChem CID55703517
Molecular FormulaC19H27ClFN3O2
Molecular Weight383.90 g/mol
Exact Mass383.18
IUPAC Name1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-[4-(hydroxymethyl)piperidin-1-yl]ethanone
SMILESO=C(CN1CCC(CO)CC1)N1CCN(Cc2c(F)cccc2Cl)CC1
InChIInChI=1S/C19H27ClFN3O2/c20-17-2-1-3-18(21)16(17)12-23-8-10-24(11-9-23)19(26)13-22-6-4-15(14-25)5-7-22/h1-3,15,25H,4-14H2
InChIKeyKZRNVCFWLKMVOQ-UHFFFAOYSA-N
XLogP1.83
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.90
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-[4-(hydroxymethyl)piperidin-1-yl]ethanone?
The IUPAC name of 1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-[4-(hydroxymethyl)piperidin-1-yl]ethanone (CID 55703517) is 1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-[4-(hydroxymethyl)piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-[4-(hydroxymethyl)piperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-[4-(hydroxymethyl)piperidin-1-yl]ethanone is O=C(CN1CCC(CO)CC1)N1CCN(Cc2c(F)cccc2Cl)CC1.
What is the InChIKey of 1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-[4-(hydroxymethyl)piperidin-1-yl]ethanone?
The InChIKey is KZRNVCFWLKMVOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27ClFN3O2/c20-17-2-1-3-18(21)16(17)12-23-8-10-24(11-9-23)19(26)13-22-6-4-15(14-25)5-7-22/h1-3,15,25H,4-14H2.
What are the key properties of 1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-[4-(hydroxymethyl)piperidin-1-yl]ethanone?
1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-[4-(hydroxymethyl)piperidin-1-yl]ethanone has a molecular weight of 383.90 g/mol, XLogP of 1.83, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-[4-(hydroxymethyl)piperidin-1-yl]ethanone is sourced from PubChem (CID 55703517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).