[4-[(4-chloro-2-fluorophenoxy)methyl]piperidin-1-yl]-[3-(1H-pyrazol-5-yl)pyrrolidin-1-yl]methanone

C20H24ClFN4O2 — CID 170636346

IUPAC[4-[(4-chloro-2-fluorophenoxy)methyl]piperidin-1-yl]-[3-(1H-pyrazol-5-yl)pyrrolidin-1-yl]methanone
SMILESO=C(N1CCC(COc2ccc(Cl)cc2F)CC1)N1CCC(c2ccn[nH]2)C1
InChIInChI=1S/C20H24ClFN4O2/c21-16-1-2-19(17(22)11-16)28-13-14-4-8-25(9-5-14)20(27)26-10-6-15(12-26)18-3-7-23-24-18/h1-3,7,11,14-15H,4-6,8-10,12-13H2,(H,23,24)
InChIKeyDTUGLKYRTQGLAT-UHFFFAOYSA-N
MW406.89 g/mol
LogP3.90
Rot. Bonds4

About [4-[(4-chloro-2-fluorophenoxy)methyl]piperidin-1-yl]-[3-(1H-pyrazol-5-yl)pyrrolidin-1-yl]methanone

[4-[(4-chloro-2-fluorophenoxy)methyl]piperidin-1-yl]-[3-(1H-pyrazol-5-yl)pyrrolidin-1-yl]methanone (PubChem CID 170636346) has the molecular formula C20H24ClFN4O2 and a molecular weight of 406.89 g/mol. Its IUPAC name is [4-[(4-chloro-2-fluorophenoxy)methyl]piperidin-1-yl]-[3-(1H-pyrazol-5-yl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[4-[(4-chloro-2-fluorophenoxy)methyl]piperidin-1-yl]-[3-(1H-pyrazol-5-yl)pyrrolidin-1-yl]methanone
PubChem CID170636346
Molecular FormulaC20H24ClFN4O2
Molecular Weight406.89 g/mol
Exact Mass406.16
IUPAC Name[4-[(4-chloro-2-fluorophenoxy)methyl]piperidin-1-yl]-[3-(1H-pyrazol-5-yl)pyrrolidin-1-yl]methanone
SMILESO=C(N1CCC(COc2ccc(Cl)cc2F)CC1)N1CCC(c2ccn[nH]2)C1
InChIInChI=1S/C20H24ClFN4O2/c21-16-1-2-19(17(22)11-16)28-13-14-4-8-25(9-5-14)20(27)26-10-6-15(12-26)18-3-7-23-24-18/h1-3,7,11,14-15H,4-6,8-10,12-13H2,(H,23,24)
InChIKeyDTUGLKYRTQGLAT-UHFFFAOYSA-N
XLogP3.90
TPSA61.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.89
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [4-[(4-chloro-2-fluorophenoxy)methyl]piperidin-1-yl]-[3-(1H-pyrazol-5-yl)pyrrolidin-1-yl]methanone?
The IUPAC name of [4-[(4-chloro-2-fluorophenoxy)methyl]piperidin-1-yl]-[3-(1H-pyrazol-5-yl)pyrrolidin-1-yl]methanone (CID 170636346) is [4-[(4-chloro-2-fluorophenoxy)methyl]piperidin-1-yl]-[3-(1H-pyrazol-5-yl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for [4-[(4-chloro-2-fluorophenoxy)methyl]piperidin-1-yl]-[3-(1H-pyrazol-5-yl)pyrrolidin-1-yl]methanone?
The canonical SMILES for [4-[(4-chloro-2-fluorophenoxy)methyl]piperidin-1-yl]-[3-(1H-pyrazol-5-yl)pyrrolidin-1-yl]methanone is O=C(N1CCC(COc2ccc(Cl)cc2F)CC1)N1CCC(c2ccn[nH]2)C1.
What is the InChIKey of [4-[(4-chloro-2-fluorophenoxy)methyl]piperidin-1-yl]-[3-(1H-pyrazol-5-yl)pyrrolidin-1-yl]methanone?
The InChIKey is DTUGLKYRTQGLAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClFN4O2/c21-16-1-2-19(17(22)11-16)28-13-14-4-8-25(9-5-14)20(27)26-10-6-15(12-26)18-3-7-23-24-18/h1-3,7,11,14-15H,4-6,8-10,12-13H2,(H,23,24).
What are the key properties of [4-[(4-chloro-2-fluorophenoxy)methyl]piperidin-1-yl]-[3-(1H-pyrazol-5-yl)pyrrolidin-1-yl]methanone?
[4-[(4-chloro-2-fluorophenoxy)methyl]piperidin-1-yl]-[3-(1H-pyrazol-5-yl)pyrrolidin-1-yl]methanone has a molecular weight of 406.89 g/mol, XLogP of 3.90, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-chloro-2-fluorophenoxy)methyl]piperidin-1-yl]-[3-(1H-pyrazol-5-yl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 170636346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).