1-(2-fluorophenyl)-3-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]urea

C26H33F2N3O — CID 11351206

IUPAC1-(2-fluorophenyl)-3-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]urea
SMILESO=C(Nc1ccccc1F)N[C@@H]1CCCC[C@H]1CN1CCC[C@@H](Cc2ccc(F)cc2)C1
InChIInChI=1S/C26H33F2N3O/c27-22-13-11-19(12-14-22)16-20-6-5-15-31(17-20)18-21-7-1-3-9-24(21)29-26(32)30-25-10-4-2-8-23(25)28/h2,4,8,10-14,20-21,24H,1,3,5-7,9,15-18H2,(H2,29,30,32)/t20-,21-,24+/m0/s1
InChIKeyMXFQLVWOVUVANY-AWRGLXIESA-N
MW441.57 g/mol
LogP5.60
Rot. Bonds6

About 1-(2-fluorophenyl)-3-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]urea

1-(2-fluorophenyl)-3-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]urea (PubChem CID 11351206) has the molecular formula C26H33F2N3O and a molecular weight of 441.57 g/mol. Its IUPAC name is 1-(2-fluorophenyl)-3-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]urea.

Molecular Properties

Compound Name1-(2-fluorophenyl)-3-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]urea
PubChem CID11351206
Molecular FormulaC26H33F2N3O
Molecular Weight441.57 g/mol
Exact Mass441.26
IUPAC Name1-(2-fluorophenyl)-3-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]urea
SMILESO=C(Nc1ccccc1F)N[C@@H]1CCCC[C@H]1CN1CCC[C@@H](Cc2ccc(F)cc2)C1
InChIInChI=1S/C26H33F2N3O/c27-22-13-11-19(12-14-22)16-20-6-5-15-31(17-20)18-21-7-1-3-9-24(21)29-26(32)30-25-10-4-2-8-23(25)28/h2,4,8,10-14,20-21,24H,1,3,5-7,9,15-18H2,(H2,29,30,32)/t20-,21-,24+/m0/s1
InChIKeyMXFQLVWOVUVANY-AWRGLXIESA-N
XLogP5.60
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.57
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(2-fluorophenyl)-3-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]urea?
The IUPAC name of 1-(2-fluorophenyl)-3-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]urea (CID 11351206) is 1-(2-fluorophenyl)-3-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]urea.
What is the SMILES notation for 1-(2-fluorophenyl)-3-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]urea?
The canonical SMILES for 1-(2-fluorophenyl)-3-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]urea is O=C(Nc1ccccc1F)N[C@@H]1CCCC[C@H]1CN1CCC[C@@H](Cc2ccc(F)cc2)C1.
What is the InChIKey of 1-(2-fluorophenyl)-3-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]urea?
The InChIKey is MXFQLVWOVUVANY-AWRGLXIESA-N. The full InChI is InChI=1S/C26H33F2N3O/c27-22-13-11-19(12-14-22)16-20-6-5-15-31(17-20)18-21-7-1-3-9-24(21)29-26(32)30-25-10-4-2-8-23(25)28/h2,4,8,10-14,20-21,24H,1,3,5-7,9,15-18H2,(H2,29,30,32)/t20-,21-,24+/m0/s1.
What are the key properties of 1-(2-fluorophenyl)-3-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]urea?
1-(2-fluorophenyl)-3-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]urea has a molecular weight of 441.57 g/mol, XLogP of 5.60, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluorophenyl)-3-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]urea is sourced from PubChem (CID 11351206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).