2-(4-chloro-3-fluorophenoxy)-N-[4-[[(2S)-3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]amino]piperidin-1-yl]acetamide

C22H25Cl2F2N3O4 — CID 146457990

IUPAC2-(4-chloro-3-fluorophenoxy)-N-[4-[[(2S)-3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]amino]piperidin-1-yl]acetamide
SMILESO=C(COc1ccc(Cl)c(F)c1)NN1CCC(NC[C@H](O)COc2ccc(Cl)c(F)c2)CC1
InChIInChI=1S/C22H25Cl2F2N3O4/c23-18-3-1-16(9-20(18)25)32-12-15(30)11-27-14-5-7-29(8-6-14)28-22(31)13-33-17-2-4-19(24)21(26)10-17/h1-4,9-10,14-15,27,30H,5-8,11-13H2,(H,28,31)/t15-/m0/s1
InChIKeyJARYHHDIXXJRBQ-HNNXBMFYSA-N
MW504.36 g/mol
LogP3.18
Rot. Bonds10

About 2-(4-chloro-3-fluorophenoxy)-N-[4-[[(2S)-3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]amino]piperidin-1-yl]acetamide

2-(4-chloro-3-fluorophenoxy)-N-[4-[[(2S)-3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]amino]piperidin-1-yl]acetamide (PubChem CID 146457990) has the molecular formula C22H25Cl2F2N3O4 and a molecular weight of 504.36 g/mol. Its IUPAC name is 2-(4-chloro-3-fluorophenoxy)-N-[4-[[(2S)-3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]amino]piperidin-1-yl]acetamide.

Molecular Properties

Compound Name2-(4-chloro-3-fluorophenoxy)-N-[4-[[(2S)-3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]amino]piperidin-1-yl]acetamide
PubChem CID146457990
Molecular FormulaC22H25Cl2F2N3O4
Molecular Weight504.36 g/mol
Exact Mass503.12
IUPAC Name2-(4-chloro-3-fluorophenoxy)-N-[4-[[(2S)-3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]amino]piperidin-1-yl]acetamide
SMILESO=C(COc1ccc(Cl)c(F)c1)NN1CCC(NC[C@H](O)COc2ccc(Cl)c(F)c2)CC1
InChIInChI=1S/C22H25Cl2F2N3O4/c23-18-3-1-16(9-20(18)25)32-12-15(30)11-27-14-5-7-29(8-6-14)28-22(31)13-33-17-2-4-19(24)21(26)10-17/h1-4,9-10,14-15,27,30H,5-8,11-13H2,(H,28,31)/t15-/m0/s1
InChIKeyJARYHHDIXXJRBQ-HNNXBMFYSA-N
XLogP3.18
TPSA83.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.36
LogP ≤ 53.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-3-fluorophenoxy)-N-[4-[[(2S)-3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]amino]piperidin-1-yl]acetamide?
The IUPAC name of 2-(4-chloro-3-fluorophenoxy)-N-[4-[[(2S)-3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]amino]piperidin-1-yl]acetamide (CID 146457990) is 2-(4-chloro-3-fluorophenoxy)-N-[4-[[(2S)-3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]amino]piperidin-1-yl]acetamide.
What is the SMILES notation for 2-(4-chloro-3-fluorophenoxy)-N-[4-[[(2S)-3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]amino]piperidin-1-yl]acetamide?
The canonical SMILES for 2-(4-chloro-3-fluorophenoxy)-N-[4-[[(2S)-3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]amino]piperidin-1-yl]acetamide is O=C(COc1ccc(Cl)c(F)c1)NN1CCC(NC[C@H](O)COc2ccc(Cl)c(F)c2)CC1.
What is the InChIKey of 2-(4-chloro-3-fluorophenoxy)-N-[4-[[(2S)-3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]amino]piperidin-1-yl]acetamide?
The InChIKey is JARYHHDIXXJRBQ-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H25Cl2F2N3O4/c23-18-3-1-16(9-20(18)25)32-12-15(30)11-27-14-5-7-29(8-6-14)28-22(31)13-33-17-2-4-19(24)21(26)10-17/h1-4,9-10,14-15,27,30H,5-8,11-13H2,(H,28,31)/t15-/m0/s1.
What are the key properties of 2-(4-chloro-3-fluorophenoxy)-N-[4-[[(2S)-3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]amino]piperidin-1-yl]acetamide?
2-(4-chloro-3-fluorophenoxy)-N-[4-[[(2S)-3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]amino]piperidin-1-yl]acetamide has a molecular weight of 504.36 g/mol, XLogP of 3.18, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-3-fluorophenoxy)-N-[4-[[(2S)-3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]amino]piperidin-1-yl]acetamide is sourced from PubChem (CID 146457990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).