2-(2-chloro-6-fluorophenyl)-1-[4-[2-(phenylmethoxymethyl)pyrrolidin-1-yl]piperidin-1-yl]ethanone

C25H30ClFN2O2 — CID 86264520

IUPAC2-(2-chloro-6-fluorophenyl)-1-[4-[2-(phenylmethoxymethyl)pyrrolidin-1-yl]piperidin-1-yl]ethanone
SMILESO=C(Cc1c(F)cccc1Cl)N1CCC(N2CCCC2COCc2ccccc2)CC1
InChIInChI=1S/C25H30ClFN2O2/c26-23-9-4-10-24(27)22(23)16-25(30)28-14-11-20(12-15-28)29-13-5-8-21(29)18-31-17-19-6-2-1-3-7-19/h1-4,6-7,9-10,20-21H,5,8,11-18H2
InChIKeyUTYBOYIGQGMKQQ-UHFFFAOYSA-N
MW444.98 g/mol
LogP4.69
Rot. Bonds7

About 2-(2-chloro-6-fluorophenyl)-1-[4-[2-(phenylmethoxymethyl)pyrrolidin-1-yl]piperidin-1-yl]ethanone

2-(2-chloro-6-fluorophenyl)-1-[4-[2-(phenylmethoxymethyl)pyrrolidin-1-yl]piperidin-1-yl]ethanone (PubChem CID 86264520) has the molecular formula C25H30ClFN2O2 and a molecular weight of 444.98 g/mol. Its IUPAC name is 2-(2-chloro-6-fluorophenyl)-1-[4-[2-(phenylmethoxymethyl)pyrrolidin-1-yl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(2-chloro-6-fluorophenyl)-1-[4-[2-(phenylmethoxymethyl)pyrrolidin-1-yl]piperidin-1-yl]ethanone
PubChem CID86264520
Molecular FormulaC25H30ClFN2O2
Molecular Weight444.98 g/mol
Exact Mass444.20
IUPAC Name2-(2-chloro-6-fluorophenyl)-1-[4-[2-(phenylmethoxymethyl)pyrrolidin-1-yl]piperidin-1-yl]ethanone
SMILESO=C(Cc1c(F)cccc1Cl)N1CCC(N2CCCC2COCc2ccccc2)CC1
InChIInChI=1S/C25H30ClFN2O2/c26-23-9-4-10-24(27)22(23)16-25(30)28-14-11-20(12-15-28)29-13-5-8-21(29)18-31-17-19-6-2-1-3-7-19/h1-4,6-7,9-10,20-21H,5,8,11-18H2
InChIKeyUTYBOYIGQGMKQQ-UHFFFAOYSA-N
XLogP4.69
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.98
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-6-fluorophenyl)-1-[4-[2-(phenylmethoxymethyl)pyrrolidin-1-yl]piperidin-1-yl]ethanone?
The IUPAC name of 2-(2-chloro-6-fluorophenyl)-1-[4-[2-(phenylmethoxymethyl)pyrrolidin-1-yl]piperidin-1-yl]ethanone (CID 86264520) is 2-(2-chloro-6-fluorophenyl)-1-[4-[2-(phenylmethoxymethyl)pyrrolidin-1-yl]piperidin-1-yl]ethanone.
What is the SMILES notation for 2-(2-chloro-6-fluorophenyl)-1-[4-[2-(phenylmethoxymethyl)pyrrolidin-1-yl]piperidin-1-yl]ethanone?
The canonical SMILES for 2-(2-chloro-6-fluorophenyl)-1-[4-[2-(phenylmethoxymethyl)pyrrolidin-1-yl]piperidin-1-yl]ethanone is O=C(Cc1c(F)cccc1Cl)N1CCC(N2CCCC2COCc2ccccc2)CC1.
What is the InChIKey of 2-(2-chloro-6-fluorophenyl)-1-[4-[2-(phenylmethoxymethyl)pyrrolidin-1-yl]piperidin-1-yl]ethanone?
The InChIKey is UTYBOYIGQGMKQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30ClFN2O2/c26-23-9-4-10-24(27)22(23)16-25(30)28-14-11-20(12-15-28)29-13-5-8-21(29)18-31-17-19-6-2-1-3-7-19/h1-4,6-7,9-10,20-21H,5,8,11-18H2.
What are the key properties of 2-(2-chloro-6-fluorophenyl)-1-[4-[2-(phenylmethoxymethyl)pyrrolidin-1-yl]piperidin-1-yl]ethanone?
2-(2-chloro-6-fluorophenyl)-1-[4-[2-(phenylmethoxymethyl)pyrrolidin-1-yl]piperidin-1-yl]ethanone has a molecular weight of 444.98 g/mol, XLogP of 4.69, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-6-fluorophenyl)-1-[4-[2-(phenylmethoxymethyl)pyrrolidin-1-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 86264520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).