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

C26H33ClFN3O — CID 11396966

IUPAC1-(3-chlorophenyl)-3-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]urea
SMILESO=C(Nc1cccc(Cl)c1)N[C@@H]1CCCC[C@H]1CN1CCC[C@@H](Cc2ccc(F)cc2)C1
InChIInChI=1S/C26H33ClFN3O/c27-22-7-3-8-24(16-22)29-26(32)30-25-9-2-1-6-21(25)18-31-14-4-5-20(17-31)15-19-10-12-23(28)13-11-19/h3,7-8,10-13,16,20-21,25H,1-2,4-6,9,14-15,17-18H2,(H2,29,30,32)/t20-,21-,25+/m0/s1
InChIKeyFVPHCTLIAMZSPI-STWLZBDKSA-N
MW458.02 g/mol
LogP6.11
Rot. Bonds6

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

1-(3-chlorophenyl)-3-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]urea (PubChem CID 11396966) has the molecular formula C26H33ClFN3O and a molecular weight of 458.02 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-3-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]urea.

Molecular Properties

Compound Name1-(3-chlorophenyl)-3-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]urea
PubChem CID11396966
Molecular FormulaC26H33ClFN3O
Molecular Weight458.02 g/mol
Exact Mass457.23
IUPAC Name1-(3-chlorophenyl)-3-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]urea
SMILESO=C(Nc1cccc(Cl)c1)N[C@@H]1CCCC[C@H]1CN1CCC[C@@H](Cc2ccc(F)cc2)C1
InChIInChI=1S/C26H33ClFN3O/c27-22-7-3-8-24(16-22)29-26(32)30-25-9-2-1-6-21(25)18-31-14-4-5-20(17-31)15-19-10-12-23(28)13-11-19/h3,7-8,10-13,16,20-21,25H,1-2,4-6,9,14-15,17-18H2,(H2,29,30,32)/t20-,21-,25+/m0/s1
InChIKeyFVPHCTLIAMZSPI-STWLZBDKSA-N
XLogP6.11
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.02
LogP ≤ 56.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-3-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]urea?
The IUPAC name of 1-(3-chlorophenyl)-3-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]urea (CID 11396966) is 1-(3-chlorophenyl)-3-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]urea.
What is the SMILES notation for 1-(3-chlorophenyl)-3-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]urea?
The canonical SMILES for 1-(3-chlorophenyl)-3-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]urea is O=C(Nc1cccc(Cl)c1)N[C@@H]1CCCC[C@H]1CN1CCC[C@@H](Cc2ccc(F)cc2)C1.
What is the InChIKey of 1-(3-chlorophenyl)-3-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]urea?
The InChIKey is FVPHCTLIAMZSPI-STWLZBDKSA-N. The full InChI is InChI=1S/C26H33ClFN3O/c27-22-7-3-8-24(16-22)29-26(32)30-25-9-2-1-6-21(25)18-31-14-4-5-20(17-31)15-19-10-12-23(28)13-11-19/h3,7-8,10-13,16,20-21,25H,1-2,4-6,9,14-15,17-18H2,(H2,29,30,32)/t20-,21-,25+/m0/s1.
What are the key properties of 1-(3-chlorophenyl)-3-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]urea?
1-(3-chlorophenyl)-3-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]urea has a molecular weight of 458.02 g/mol, XLogP of 6.11, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-3-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]urea is sourced from PubChem (CID 11396966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).