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

C26H33BrFN3O — CID 11179592

IUPAC1-(4-bromophenyl)-3-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]urea
SMILESO=C(Nc1ccc(Br)cc1)N[C@@H]1CCCC[C@H]1CN1CCC[C@@H](Cc2ccc(F)cc2)C1
InChIInChI=1S/C26H33BrFN3O/c27-22-9-13-24(14-10-22)29-26(32)30-25-6-2-1-5-21(25)18-31-15-3-4-20(17-31)16-19-7-11-23(28)12-8-19/h7-14,20-21,25H,1-6,15-18H2,(H2,29,30,32)/t20-,21-,25+/m0/s1
InChIKeyXOLRUKHPGCIPJW-STWLZBDKSA-N
MW502.47 g/mol
LogP6.22
Rot. Bonds6

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

1-(4-bromophenyl)-3-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]urea (PubChem CID 11179592) has the molecular formula C26H33BrFN3O and a molecular weight of 502.47 g/mol. Its IUPAC name is 1-(4-bromophenyl)-3-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]urea.

Molecular Properties

Compound Name1-(4-bromophenyl)-3-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]urea
PubChem CID11179592
Molecular FormulaC26H33BrFN3O
Molecular Weight502.47 g/mol
Exact Mass501.18
IUPAC Name1-(4-bromophenyl)-3-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]urea
SMILESO=C(Nc1ccc(Br)cc1)N[C@@H]1CCCC[C@H]1CN1CCC[C@@H](Cc2ccc(F)cc2)C1
InChIInChI=1S/C26H33BrFN3O/c27-22-9-13-24(14-10-22)29-26(32)30-25-6-2-1-5-21(25)18-31-15-3-4-20(17-31)16-19-7-11-23(28)12-8-19/h7-14,20-21,25H,1-6,15-18H2,(H2,29,30,32)/t20-,21-,25+/m0/s1
InChIKeyXOLRUKHPGCIPJW-STWLZBDKSA-N
XLogP6.22
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.47
LogP ≤ 56.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-3-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]urea?
The IUPAC name of 1-(4-bromophenyl)-3-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]urea (CID 11179592) is 1-(4-bromophenyl)-3-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]urea.
What is the SMILES notation for 1-(4-bromophenyl)-3-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]urea?
The canonical SMILES for 1-(4-bromophenyl)-3-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]urea is O=C(Nc1ccc(Br)cc1)N[C@@H]1CCCC[C@H]1CN1CCC[C@@H](Cc2ccc(F)cc2)C1.
What is the InChIKey of 1-(4-bromophenyl)-3-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]urea?
The InChIKey is XOLRUKHPGCIPJW-STWLZBDKSA-N. The full InChI is InChI=1S/C26H33BrFN3O/c27-22-9-13-24(14-10-22)29-26(32)30-25-6-2-1-5-21(25)18-31-15-3-4-20(17-31)16-19-7-11-23(28)12-8-19/h7-14,20-21,25H,1-6,15-18H2,(H2,29,30,32)/t20-,21-,25+/m0/s1.
What are the key properties of 1-(4-bromophenyl)-3-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]urea?
1-(4-bromophenyl)-3-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]urea has a molecular weight of 502.47 g/mol, XLogP of 6.22, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-3-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]urea is sourced from PubChem (CID 11179592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).