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

C23H21F3N6O3 — CID 165146892

IUPAC2-[[1-ethyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]-1-[(2S)-2-hydroxy-2-phenylethyl]benzimidazole-5-carboxamide
SMILESCCn1nc(C(F)(F)F)cc1C(=O)Nc1nc2cc(C(N)=O)ccc2n1C[C@@H](O)c1ccccc1
InChIInChI=1S/C23H21F3N6O3/c1-2-32-17(11-19(30-32)23(24,25)26)21(35)29-22-28-15-10-14(20(27)34)8-9-16(15)31(22)12-18(33)13-6-4-3-5-7-13/h3-11,18,33H,2,12H2,1H3,(H2,27,34)(H,28,29,35)/t18-/m1/s1
InChIKeyNLTZBWDBDPLWCY-GOSISDBHSA-N
MW486.45 g/mol
LogP3.36
Rot. Bonds7

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

2-[[1-ethyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]-1-[(2S)-2-hydroxy-2-phenylethyl]benzimidazole-5-carboxamide (PubChem CID 165146892) has the molecular formula C23H21F3N6O3 and a molecular weight of 486.45 g/mol. Its IUPAC name is 2-[[1-ethyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]-1-[(2S)-2-hydroxy-2-phenylethyl]benzimidazole-5-carboxamide.

Molecular Properties

Compound Name2-[[1-ethyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]-1-[(2S)-2-hydroxy-2-phenylethyl]benzimidazole-5-carboxamide
PubChem CID165146892
Molecular FormulaC23H21F3N6O3
Molecular Weight486.45 g/mol
Exact Mass486.16
IUPAC Name2-[[1-ethyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]-1-[(2S)-2-hydroxy-2-phenylethyl]benzimidazole-5-carboxamide
SMILESCCn1nc(C(F)(F)F)cc1C(=O)Nc1nc2cc(C(N)=O)ccc2n1C[C@@H](O)c1ccccc1
InChIInChI=1S/C23H21F3N6O3/c1-2-32-17(11-19(30-32)23(24,25)26)21(35)29-22-28-15-10-14(20(27)34)8-9-16(15)31(22)12-18(33)13-6-4-3-5-7-13/h3-11,18,33H,2,12H2,1H3,(H2,27,34)(H,28,29,35)/t18-/m1/s1
InChIKeyNLTZBWDBDPLWCY-GOSISDBHSA-N
XLogP3.36
TPSA128.06 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.45
LogP ≤ 53.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-ethyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]-1-[(2S)-2-hydroxy-2-phenylethyl]benzimidazole-5-carboxamide?
The IUPAC name of 2-[[1-ethyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]-1-[(2S)-2-hydroxy-2-phenylethyl]benzimidazole-5-carboxamide (CID 165146892) is 2-[[1-ethyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]-1-[(2S)-2-hydroxy-2-phenylethyl]benzimidazole-5-carboxamide.
What is the SMILES notation for 2-[[1-ethyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]-1-[(2S)-2-hydroxy-2-phenylethyl]benzimidazole-5-carboxamide?
The canonical SMILES for 2-[[1-ethyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]-1-[(2S)-2-hydroxy-2-phenylethyl]benzimidazole-5-carboxamide is CCn1nc(C(F)(F)F)cc1C(=O)Nc1nc2cc(C(N)=O)ccc2n1C[C@@H](O)c1ccccc1.
What is the InChIKey of 2-[[1-ethyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]-1-[(2S)-2-hydroxy-2-phenylethyl]benzimidazole-5-carboxamide?
The InChIKey is NLTZBWDBDPLWCY-GOSISDBHSA-N. The full InChI is InChI=1S/C23H21F3N6O3/c1-2-32-17(11-19(30-32)23(24,25)26)21(35)29-22-28-15-10-14(20(27)34)8-9-16(15)31(22)12-18(33)13-6-4-3-5-7-13/h3-11,18,33H,2,12H2,1H3,(H2,27,34)(H,28,29,35)/t18-/m1/s1.
What are the key properties of 2-[[1-ethyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]-1-[(2S)-2-hydroxy-2-phenylethyl]benzimidazole-5-carboxamide?
2-[[1-ethyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]-1-[(2S)-2-hydroxy-2-phenylethyl]benzimidazole-5-carboxamide has a molecular weight of 486.45 g/mol, XLogP of 3.36, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-ethyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]-1-[(2S)-2-hydroxy-2-phenylethyl]benzimidazole-5-carboxamide is sourced from PubChem (CID 165146892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).