1-(2,4-difluorocyclohexyl)-3-[[4-hydroxy-5-(hydroxymethyl)-3-(4-piperidin-2-ylpiperazin-1-yl)oxolan-2-yl]methyl]urea

C22H39F2N5O4 — CID 163178760

IUPAC1-(2,4-difluorocyclohexyl)-3-[[4-hydroxy-5-(hydroxymethyl)-3-(4-piperidin-2-ylpiperazin-1-yl)oxolan-2-yl]methyl]urea
SMILESO=C(NCC1OC(CO)C(O)C1N1CCN(C2CCCCN2)CC1)NC1CCC(F)CC1F
InChIInChI=1S/C22H39F2N5O4/c23-14-4-5-16(15(24)11-14)27-22(32)26-12-17-20(21(31)18(13-30)33-17)29-9-7-28(8-10-29)19-3-1-2-6-25-19/h14-21,25,30-31H,1-13H2,(H2,26,27,32)
InChIKeyXZBJUPFMBPZKND-UHFFFAOYSA-N
MW475.58 g/mol
LogP-0.28
Rot. Bonds6

About 1-(2,4-difluorocyclohexyl)-3-[[4-hydroxy-5-(hydroxymethyl)-3-(4-piperidin-2-ylpiperazin-1-yl)oxolan-2-yl]methyl]urea

1-(2,4-difluorocyclohexyl)-3-[[4-hydroxy-5-(hydroxymethyl)-3-(4-piperidin-2-ylpiperazin-1-yl)oxolan-2-yl]methyl]urea (PubChem CID 163178760) has the molecular formula C22H39F2N5O4 and a molecular weight of 475.58 g/mol. Its IUPAC name is 1-(2,4-difluorocyclohexyl)-3-[[4-hydroxy-5-(hydroxymethyl)-3-(4-piperidin-2-ylpiperazin-1-yl)oxolan-2-yl]methyl]urea.

Molecular Properties

Compound Name1-(2,4-difluorocyclohexyl)-3-[[4-hydroxy-5-(hydroxymethyl)-3-(4-piperidin-2-ylpiperazin-1-yl)oxolan-2-yl]methyl]urea
PubChem CID163178760
Molecular FormulaC22H39F2N5O4
Molecular Weight475.58 g/mol
Exact Mass475.30
IUPAC Name1-(2,4-difluorocyclohexyl)-3-[[4-hydroxy-5-(hydroxymethyl)-3-(4-piperidin-2-ylpiperazin-1-yl)oxolan-2-yl]methyl]urea
SMILESO=C(NCC1OC(CO)C(O)C1N1CCN(C2CCCCN2)CC1)NC1CCC(F)CC1F
InChIInChI=1S/C22H39F2N5O4/c23-14-4-5-16(15(24)11-14)27-22(32)26-12-17-20(21(31)18(13-30)33-17)29-9-7-28(8-10-29)19-3-1-2-6-25-19/h14-21,25,30-31H,1-13H2,(H2,26,27,32)
InChIKeyXZBJUPFMBPZKND-UHFFFAOYSA-N
XLogP-0.28
TPSA109.33 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.58
LogP ≤ 5-0.28
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(2,4-difluorocyclohexyl)-3-[[4-hydroxy-5-(hydroxymethyl)-3-(4-piperidin-2-ylpiperazin-1-yl)oxolan-2-yl]methyl]urea?
The IUPAC name of 1-(2,4-difluorocyclohexyl)-3-[[4-hydroxy-5-(hydroxymethyl)-3-(4-piperidin-2-ylpiperazin-1-yl)oxolan-2-yl]methyl]urea (CID 163178760) is 1-(2,4-difluorocyclohexyl)-3-[[4-hydroxy-5-(hydroxymethyl)-3-(4-piperidin-2-ylpiperazin-1-yl)oxolan-2-yl]methyl]urea.
What is the SMILES notation for 1-(2,4-difluorocyclohexyl)-3-[[4-hydroxy-5-(hydroxymethyl)-3-(4-piperidin-2-ylpiperazin-1-yl)oxolan-2-yl]methyl]urea?
The canonical SMILES for 1-(2,4-difluorocyclohexyl)-3-[[4-hydroxy-5-(hydroxymethyl)-3-(4-piperidin-2-ylpiperazin-1-yl)oxolan-2-yl]methyl]urea is O=C(NCC1OC(CO)C(O)C1N1CCN(C2CCCCN2)CC1)NC1CCC(F)CC1F.
What is the InChIKey of 1-(2,4-difluorocyclohexyl)-3-[[4-hydroxy-5-(hydroxymethyl)-3-(4-piperidin-2-ylpiperazin-1-yl)oxolan-2-yl]methyl]urea?
The InChIKey is XZBJUPFMBPZKND-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H39F2N5O4/c23-14-4-5-16(15(24)11-14)27-22(32)26-12-17-20(21(31)18(13-30)33-17)29-9-7-28(8-10-29)19-3-1-2-6-25-19/h14-21,25,30-31H,1-13H2,(H2,26,27,32).
What are the key properties of 1-(2,4-difluorocyclohexyl)-3-[[4-hydroxy-5-(hydroxymethyl)-3-(4-piperidin-2-ylpiperazin-1-yl)oxolan-2-yl]methyl]urea?
1-(2,4-difluorocyclohexyl)-3-[[4-hydroxy-5-(hydroxymethyl)-3-(4-piperidin-2-ylpiperazin-1-yl)oxolan-2-yl]methyl]urea has a molecular weight of 475.58 g/mol, XLogP of -0.28, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-difluorocyclohexyl)-3-[[4-hydroxy-5-(hydroxymethyl)-3-(4-piperidin-2-ylpiperazin-1-yl)oxolan-2-yl]methyl]urea is sourced from PubChem (CID 163178760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).