1-[(2S)-2-hydroxy-2-phenylethyl]-2-[[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]benzimidazole-5-carboxamide

C22H19F3N6O3 — CID 165146898

IUPAC1-[(2S)-2-hydroxy-2-phenylethyl]-2-[[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]benzimidazole-5-carboxamide
SMILESCn1cc(C(=O)Nc2nc3cc(C(N)=O)ccc3n2C[C@@H](O)c2ccccc2)c(C(F)(F)F)n1
InChIInChI=1S/C22H19F3N6O3/c1-30-10-14(18(29-30)22(23,24)25)20(34)28-21-27-15-9-13(19(26)33)7-8-16(15)31(21)11-17(32)12-5-3-2-4-6-12/h2-10,17,32H,11H2,1H3,(H2,26,33)(H,27,28,34)/t17-/m1/s1
InChIKeyOAZGTDIOCXEVLP-QGZVFWFLSA-N
MW472.43 g/mol
LogP2.87
Rot. Bonds6

About 1-[(2S)-2-hydroxy-2-phenylethyl]-2-[[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]benzimidazole-5-carboxamide

1-[(2S)-2-hydroxy-2-phenylethyl]-2-[[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]benzimidazole-5-carboxamide (PubChem CID 165146898) has the molecular formula C22H19F3N6O3 and a molecular weight of 472.43 g/mol. Its IUPAC name is 1-[(2S)-2-hydroxy-2-phenylethyl]-2-[[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]benzimidazole-5-carboxamide.

Molecular Properties

Compound Name1-[(2S)-2-hydroxy-2-phenylethyl]-2-[[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]benzimidazole-5-carboxamide
PubChem CID165146898
Molecular FormulaC22H19F3N6O3
Molecular Weight472.43 g/mol
Exact Mass472.15
IUPAC Name1-[(2S)-2-hydroxy-2-phenylethyl]-2-[[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]benzimidazole-5-carboxamide
SMILESCn1cc(C(=O)Nc2nc3cc(C(N)=O)ccc3n2C[C@@H](O)c2ccccc2)c(C(F)(F)F)n1
InChIInChI=1S/C22H19F3N6O3/c1-30-10-14(18(29-30)22(23,24)25)20(34)28-21-27-15-9-13(19(26)33)7-8-16(15)31(21)11-17(32)12-5-3-2-4-6-12/h2-10,17,32H,11H2,1H3,(H2,26,33)(H,27,28,34)/t17-/m1/s1
InChIKeyOAZGTDIOCXEVLP-QGZVFWFLSA-N
XLogP2.87
TPSA128.06 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.43
LogP ≤ 52.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-hydroxy-2-phenylethyl]-2-[[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]benzimidazole-5-carboxamide?
The IUPAC name of 1-[(2S)-2-hydroxy-2-phenylethyl]-2-[[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]benzimidazole-5-carboxamide (CID 165146898) is 1-[(2S)-2-hydroxy-2-phenylethyl]-2-[[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]benzimidazole-5-carboxamide.
What is the SMILES notation for 1-[(2S)-2-hydroxy-2-phenylethyl]-2-[[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]benzimidazole-5-carboxamide?
The canonical SMILES for 1-[(2S)-2-hydroxy-2-phenylethyl]-2-[[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]benzimidazole-5-carboxamide is Cn1cc(C(=O)Nc2nc3cc(C(N)=O)ccc3n2C[C@@H](O)c2ccccc2)c(C(F)(F)F)n1.
What is the InChIKey of 1-[(2S)-2-hydroxy-2-phenylethyl]-2-[[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]benzimidazole-5-carboxamide?
The InChIKey is OAZGTDIOCXEVLP-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H19F3N6O3/c1-30-10-14(18(29-30)22(23,24)25)20(34)28-21-27-15-9-13(19(26)33)7-8-16(15)31(21)11-17(32)12-5-3-2-4-6-12/h2-10,17,32H,11H2,1H3,(H2,26,33)(H,27,28,34)/t17-/m1/s1.
What are the key properties of 1-[(2S)-2-hydroxy-2-phenylethyl]-2-[[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]benzimidazole-5-carboxamide?
1-[(2S)-2-hydroxy-2-phenylethyl]-2-[[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]benzimidazole-5-carboxamide has a molecular weight of 472.43 g/mol, XLogP of 2.87, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-hydroxy-2-phenylethyl]-2-[[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]benzimidazole-5-carboxamide is sourced from PubChem (CID 165146898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).