1-(3H-benzimidazol-5-yl)-3-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]urea

C27H34FN5O — CID 11213416

IUPAC1-(3H-benzimidazol-5-yl)-3-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]urea
SMILESO=C(Nc1ccc2nc[nH]c2c1)N[C@@H]1CCCC[C@H]1CN1CCC[C@@H](Cc2ccc(F)cc2)C1
InChIInChI=1S/C27H34FN5O/c28-22-9-7-19(8-10-22)14-20-4-3-13-33(16-20)17-21-5-1-2-6-24(21)32-27(34)31-23-11-12-25-26(15-23)30-18-29-25/h7-12,15,18,20-21,24H,1-6,13-14,16-17H2,(H,29,30)(H2,31,32,34)/t20-,21-,24+/m0/s1
InChIKeyABUUFHZOOKCABN-AWRGLXIESA-N
MW463.60 g/mol
LogP5.34
Rot. Bonds6

About 1-(3H-benzimidazol-5-yl)-3-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]urea

1-(3H-benzimidazol-5-yl)-3-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]urea (PubChem CID 11213416) has the molecular formula C27H34FN5O and a molecular weight of 463.60 g/mol. Its IUPAC name is 1-(3H-benzimidazol-5-yl)-3-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]urea.

Molecular Properties

Compound Name1-(3H-benzimidazol-5-yl)-3-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]urea
PubChem CID11213416
Molecular FormulaC27H34FN5O
Molecular Weight463.60 g/mol
Exact Mass463.27
IUPAC Name1-(3H-benzimidazol-5-yl)-3-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]urea
SMILESO=C(Nc1ccc2nc[nH]c2c1)N[C@@H]1CCCC[C@H]1CN1CCC[C@@H](Cc2ccc(F)cc2)C1
InChIInChI=1S/C27H34FN5O/c28-22-9-7-19(8-10-22)14-20-4-3-13-33(16-20)17-21-5-1-2-6-24(21)32-27(34)31-23-11-12-25-26(15-23)30-18-29-25/h7-12,15,18,20-21,24H,1-6,13-14,16-17H2,(H,29,30)(H2,31,32,34)/t20-,21-,24+/m0/s1
InChIKeyABUUFHZOOKCABN-AWRGLXIESA-N
XLogP5.34
TPSA73.05 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.60
LogP ≤ 55.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 1-(3H-benzimidazol-5-yl)-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-(3H-benzimidazol-5-yl)-3-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]urea?
The IUPAC name of 1-(3H-benzimidazol-5-yl)-3-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]urea (CID 11213416) is 1-(3H-benzimidazol-5-yl)-3-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]urea.
What is the SMILES notation for 1-(3H-benzimidazol-5-yl)-3-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]urea?
The canonical SMILES for 1-(3H-benzimidazol-5-yl)-3-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]urea is O=C(Nc1ccc2nc[nH]c2c1)N[C@@H]1CCCC[C@H]1CN1CCC[C@@H](Cc2ccc(F)cc2)C1.
What is the InChIKey of 1-(3H-benzimidazol-5-yl)-3-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]urea?
The InChIKey is ABUUFHZOOKCABN-AWRGLXIESA-N. The full InChI is InChI=1S/C27H34FN5O/c28-22-9-7-19(8-10-22)14-20-4-3-13-33(16-20)17-21-5-1-2-6-24(21)32-27(34)31-23-11-12-25-26(15-23)30-18-29-25/h7-12,15,18,20-21,24H,1-6,13-14,16-17H2,(H,29,30)(H2,31,32,34)/t20-,21-,24+/m0/s1.
What are the key properties of 1-(3H-benzimidazol-5-yl)-3-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]urea?
1-(3H-benzimidazol-5-yl)-3-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]urea has a molecular weight of 463.60 g/mol, XLogP of 5.34, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3H-benzimidazol-5-yl)-3-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]urea is sourced from PubChem (CID 11213416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).