1-[(2R,4R)-2-(6-fluoro-1H-benzimidazol-2-yl)-1-methylpiperidin-4-yl]-3-[6-(trifluoromethyl)-3-pyridinyl]urea;hydrochloride

C20H21ClF4N6O — CID 67266715

IUPAC1-[(2R,4R)-2-(6-fluoro-1H-benzimidazol-2-yl)-1-methylpiperidin-4-yl]-3-[6-(trifluoromethyl)-3-pyridinyl]urea;hydrochloride
SMILESCN1CC[C@@H](NC(=O)Nc2ccc(C(F)(F)F)nc2)C[C@@H]1c1nc2ccc(F)cc2[nH]1.Cl
InChIInChI=1S/C20H20F4N6O.ClH/c1-30-7-6-12(9-16(30)18-28-14-4-2-11(21)8-15(14)29-18)26-19(31)27-13-3-5-17(25-10-13)20(22,23)24;/h2-5,8,10,12,16H,6-7,9H2,1H3,(H,28,29)(H2,26,27,31);1H/t12-,16-;/m1./s1
InChIKeyYJAAIJGGRKQJTC-VQZRABBESA-N
MW472.87 g/mol
LogP4.49
Rot. Bonds3

About 1-[(2R,4R)-2-(6-fluoro-1H-benzimidazol-2-yl)-1-methylpiperidin-4-yl]-3-[6-(trifluoromethyl)-3-pyridinyl]urea;hydrochloride

1-[(2R,4R)-2-(6-fluoro-1H-benzimidazol-2-yl)-1-methylpiperidin-4-yl]-3-[6-(trifluoromethyl)-3-pyridinyl]urea;hydrochloride (PubChem CID 67266715) has the molecular formula C20H21ClF4N6O and a molecular weight of 472.87 g/mol. Its IUPAC name is 1-[(2R,4R)-2-(6-fluoro-1H-benzimidazol-2-yl)-1-methylpiperidin-4-yl]-3-[6-(trifluoromethyl)-3-pyridinyl]urea;hydrochloride.

Molecular Properties

Compound Name1-[(2R,4R)-2-(6-fluoro-1H-benzimidazol-2-yl)-1-methylpiperidin-4-yl]-3-[6-(trifluoromethyl)-3-pyridinyl]urea;hydrochloride
PubChem CID67266715
Molecular FormulaC20H21ClF4N6O
Molecular Weight472.87 g/mol
Exact Mass472.14
IUPAC Name1-[(2R,4R)-2-(6-fluoro-1H-benzimidazol-2-yl)-1-methylpiperidin-4-yl]-3-[6-(trifluoromethyl)-3-pyridinyl]urea;hydrochloride
SMILESCN1CC[C@@H](NC(=O)Nc2ccc(C(F)(F)F)nc2)C[C@@H]1c1nc2ccc(F)cc2[nH]1.Cl
InChIInChI=1S/C20H20F4N6O.ClH/c1-30-7-6-12(9-16(30)18-28-14-4-2-11(21)8-15(14)29-18)26-19(31)27-13-3-5-17(25-10-13)20(22,23)24;/h2-5,8,10,12,16H,6-7,9H2,1H3,(H,28,29)(H2,26,27,31);1H/t12-,16-;/m1./s1
InChIKeyYJAAIJGGRKQJTC-VQZRABBESA-N
XLogP4.49
TPSA85.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.87
LogP ≤ 54.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R,4R)-2-(6-fluoro-1H-benzimidazol-2-yl)-1-methylpiperidin-4-yl]-3-[6-(trifluoromethyl)-3-pyridinyl]urea;hydrochloride?
The IUPAC name of 1-[(2R,4R)-2-(6-fluoro-1H-benzimidazol-2-yl)-1-methylpiperidin-4-yl]-3-[6-(trifluoromethyl)-3-pyridinyl]urea;hydrochloride (CID 67266715) is 1-[(2R,4R)-2-(6-fluoro-1H-benzimidazol-2-yl)-1-methylpiperidin-4-yl]-3-[6-(trifluoromethyl)-3-pyridinyl]urea;hydrochloride.
What is the SMILES notation for 1-[(2R,4R)-2-(6-fluoro-1H-benzimidazol-2-yl)-1-methylpiperidin-4-yl]-3-[6-(trifluoromethyl)-3-pyridinyl]urea;hydrochloride?
The canonical SMILES for 1-[(2R,4R)-2-(6-fluoro-1H-benzimidazol-2-yl)-1-methylpiperidin-4-yl]-3-[6-(trifluoromethyl)-3-pyridinyl]urea;hydrochloride is CN1CC[C@@H](NC(=O)Nc2ccc(C(F)(F)F)nc2)C[C@@H]1c1nc2ccc(F)cc2[nH]1.Cl.
What is the InChIKey of 1-[(2R,4R)-2-(6-fluoro-1H-benzimidazol-2-yl)-1-methylpiperidin-4-yl]-3-[6-(trifluoromethyl)-3-pyridinyl]urea;hydrochloride?
The InChIKey is YJAAIJGGRKQJTC-VQZRABBESA-N. The full InChI is InChI=1S/C20H20F4N6O.ClH/c1-30-7-6-12(9-16(30)18-28-14-4-2-11(21)8-15(14)29-18)26-19(31)27-13-3-5-17(25-10-13)20(22,23)24;/h2-5,8,10,12,16H,6-7,9H2,1H3,(H,28,29)(H2,26,27,31);1H/t12-,16-;/m1./s1.
What are the key properties of 1-[(2R,4R)-2-(6-fluoro-1H-benzimidazol-2-yl)-1-methylpiperidin-4-yl]-3-[6-(trifluoromethyl)-3-pyridinyl]urea;hydrochloride?
1-[(2R,4R)-2-(6-fluoro-1H-benzimidazol-2-yl)-1-methylpiperidin-4-yl]-3-[6-(trifluoromethyl)-3-pyridinyl]urea;hydrochloride has a molecular weight of 472.87 g/mol, XLogP of 4.49, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,4R)-2-(6-fluoro-1H-benzimidazol-2-yl)-1-methylpiperidin-4-yl]-3-[6-(trifluoromethyl)-3-pyridinyl]urea;hydrochloride is sourced from PubChem (CID 67266715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).