3-[4-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-4-[(1-hydroxy-3-phenylpropan-2-yl)amino]-1H-pyridin-2-one

C22H18ClF3N4O2 — CID 135553321

IUPAC3-[4-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-4-[(1-hydroxy-3-phenylpropan-2-yl)amino]-1H-pyridin-2-one
SMILESO=c1[nH]ccc(NC(CO)Cc2ccccc2)c1-c1nc2c(Cl)cc(C(F)(F)F)cc2[nH]1
InChIInChI=1S/C22H18ClF3N4O2/c23-15-9-13(22(24,25)26)10-17-19(15)30-20(29-17)18-16(6-7-27-21(18)32)28-14(11-31)8-12-4-2-1-3-5-12/h1-7,9-10,14,31H,8,11H2,(H,29,30)(H2,27,28,32)
InChIKeyWTVUSEBVKKXYGL-UHFFFAOYSA-N
MW462.86 g/mol
LogP4.61
Rot. Bonds6

About 3-[4-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-4-[(1-hydroxy-3-phenylpropan-2-yl)amino]-1H-pyridin-2-one

3-[4-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-4-[(1-hydroxy-3-phenylpropan-2-yl)amino]-1H-pyridin-2-one (PubChem CID 135553321) has the molecular formula C22H18ClF3N4O2 and a molecular weight of 462.86 g/mol. Its IUPAC name is 3-[4-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-4-[(1-hydroxy-3-phenylpropan-2-yl)amino]-1H-pyridin-2-one.

Molecular Properties

Compound Name3-[4-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-4-[(1-hydroxy-3-phenylpropan-2-yl)amino]-1H-pyridin-2-one
PubChem CID135553321
Molecular FormulaC22H18ClF3N4O2
Molecular Weight462.86 g/mol
Exact Mass462.11
IUPAC Name3-[4-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-4-[(1-hydroxy-3-phenylpropan-2-yl)amino]-1H-pyridin-2-one
SMILESO=c1[nH]ccc(NC(CO)Cc2ccccc2)c1-c1nc2c(Cl)cc(C(F)(F)F)cc2[nH]1
InChIInChI=1S/C22H18ClF3N4O2/c23-15-9-13(22(24,25)26)10-17-19(15)30-20(29-17)18-16(6-7-27-21(18)32)28-14(11-31)8-12-4-2-1-3-5-12/h1-7,9-10,14,31H,8,11H2,(H,29,30)(H2,27,28,32)
InChIKeyWTVUSEBVKKXYGL-UHFFFAOYSA-N
XLogP4.61
TPSA93.80 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.86
LogP ≤ 54.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-4-[(1-hydroxy-3-phenylpropan-2-yl)amino]-1H-pyridin-2-one?
The IUPAC name of 3-[4-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-4-[(1-hydroxy-3-phenylpropan-2-yl)amino]-1H-pyridin-2-one (CID 135553321) is 3-[4-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-4-[(1-hydroxy-3-phenylpropan-2-yl)amino]-1H-pyridin-2-one.
What is the SMILES notation for 3-[4-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-4-[(1-hydroxy-3-phenylpropan-2-yl)amino]-1H-pyridin-2-one?
The canonical SMILES for 3-[4-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-4-[(1-hydroxy-3-phenylpropan-2-yl)amino]-1H-pyridin-2-one is O=c1[nH]ccc(NC(CO)Cc2ccccc2)c1-c1nc2c(Cl)cc(C(F)(F)F)cc2[nH]1.
What is the InChIKey of 3-[4-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-4-[(1-hydroxy-3-phenylpropan-2-yl)amino]-1H-pyridin-2-one?
The InChIKey is WTVUSEBVKKXYGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClF3N4O2/c23-15-9-13(22(24,25)26)10-17-19(15)30-20(29-17)18-16(6-7-27-21(18)32)28-14(11-31)8-12-4-2-1-3-5-12/h1-7,9-10,14,31H,8,11H2,(H,29,30)(H2,27,28,32).
What are the key properties of 3-[4-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-4-[(1-hydroxy-3-phenylpropan-2-yl)amino]-1H-pyridin-2-one?
3-[4-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-4-[(1-hydroxy-3-phenylpropan-2-yl)amino]-1H-pyridin-2-one has a molecular weight of 462.86 g/mol, XLogP of 4.61, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-4-[(1-hydroxy-3-phenylpropan-2-yl)amino]-1H-pyridin-2-one is sourced from PubChem (CID 135553321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).