1-(4-cyanophenyl)-3-[(2R,4R)-1-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]piperidin-4-yl]urea;hydrochloride

C22H22ClF3N6O — CID 67266159

IUPAC1-(4-cyanophenyl)-3-[(2R,4R)-1-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]piperidin-4-yl]urea;hydrochloride
SMILESCN1CC[C@@H](NC(=O)Nc2ccc(C#N)cc2)C[C@@H]1c1nc2ccc(C(F)(F)F)cc2[nH]1.Cl
InChIInChI=1S/C22H21F3N6O.ClH/c1-31-9-8-16(28-21(32)27-15-5-2-13(12-26)3-6-15)11-19(31)20-29-17-7-4-14(22(23,24)25)10-18(17)30-20;/h2-7,10,16,19H,8-9,11H2,1H3,(H,29,30)(H2,27,28,32);1H/t16-,19-;/m1./s1
InChIKeySMYHAWYQVIQCSE-LJLRIERRSA-N
MW478.91 g/mol
LogP4.83
Rot. Bonds3

About 1-(4-cyanophenyl)-3-[(2R,4R)-1-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]piperidin-4-yl]urea;hydrochloride

1-(4-cyanophenyl)-3-[(2R,4R)-1-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]piperidin-4-yl]urea;hydrochloride (PubChem CID 67266159) has the molecular formula C22H22ClF3N6O and a molecular weight of 478.91 g/mol. Its IUPAC name is 1-(4-cyanophenyl)-3-[(2R,4R)-1-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]piperidin-4-yl]urea;hydrochloride.

Molecular Properties

Compound Name1-(4-cyanophenyl)-3-[(2R,4R)-1-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]piperidin-4-yl]urea;hydrochloride
PubChem CID67266159
Molecular FormulaC22H22ClF3N6O
Molecular Weight478.91 g/mol
Exact Mass478.15
IUPAC Name1-(4-cyanophenyl)-3-[(2R,4R)-1-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]piperidin-4-yl]urea;hydrochloride
SMILESCN1CC[C@@H](NC(=O)Nc2ccc(C#N)cc2)C[C@@H]1c1nc2ccc(C(F)(F)F)cc2[nH]1.Cl
InChIInChI=1S/C22H21F3N6O.ClH/c1-31-9-8-16(28-21(32)27-15-5-2-13(12-26)3-6-15)11-19(31)20-29-17-7-4-14(22(23,24)25)10-18(17)30-20;/h2-7,10,16,19H,8-9,11H2,1H3,(H,29,30)(H2,27,28,32);1H/t16-,19-;/m1./s1
InChIKeySMYHAWYQVIQCSE-LJLRIERRSA-N
XLogP4.83
TPSA96.84 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.91
LogP ≤ 54.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-cyanophenyl)-3-[(2R,4R)-1-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]piperidin-4-yl]urea;hydrochloride?
The IUPAC name of 1-(4-cyanophenyl)-3-[(2R,4R)-1-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]piperidin-4-yl]urea;hydrochloride (CID 67266159) is 1-(4-cyanophenyl)-3-[(2R,4R)-1-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]piperidin-4-yl]urea;hydrochloride.
What is the SMILES notation for 1-(4-cyanophenyl)-3-[(2R,4R)-1-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]piperidin-4-yl]urea;hydrochloride?
The canonical SMILES for 1-(4-cyanophenyl)-3-[(2R,4R)-1-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]piperidin-4-yl]urea;hydrochloride is CN1CC[C@@H](NC(=O)Nc2ccc(C#N)cc2)C[C@@H]1c1nc2ccc(C(F)(F)F)cc2[nH]1.Cl.
What is the InChIKey of 1-(4-cyanophenyl)-3-[(2R,4R)-1-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]piperidin-4-yl]urea;hydrochloride?
The InChIKey is SMYHAWYQVIQCSE-LJLRIERRSA-N. The full InChI is InChI=1S/C22H21F3N6O.ClH/c1-31-9-8-16(28-21(32)27-15-5-2-13(12-26)3-6-15)11-19(31)20-29-17-7-4-14(22(23,24)25)10-18(17)30-20;/h2-7,10,16,19H,8-9,11H2,1H3,(H,29,30)(H2,27,28,32);1H/t16-,19-;/m1./s1.
What are the key properties of 1-(4-cyanophenyl)-3-[(2R,4R)-1-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]piperidin-4-yl]urea;hydrochloride?
1-(4-cyanophenyl)-3-[(2R,4R)-1-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]piperidin-4-yl]urea;hydrochloride has a molecular weight of 478.91 g/mol, XLogP of 4.83, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-cyanophenyl)-3-[(2R,4R)-1-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]piperidin-4-yl]urea;hydrochloride is sourced from PubChem (CID 67266159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).