N-[(1R)-1-[3-ethyl-4-methyl-6-(trifluoromethyl)-4,5-dihydrobenzimidazol-2-yl]-2-hydroxy-2-methylpropyl]-5-methylpyrazine-2-carboxamide

C21H26F3N5O2 — CID 171534929

IUPACN-[(1R)-1-[3-ethyl-4-methyl-6-(trifluoromethyl)-4,5-dihydrobenzimidazol-2-yl]-2-hydroxy-2-methylpropyl]-5-methylpyrazine-2-carboxamide
SMILESCCn1c([C@@H](NC(=O)c2cnc(C)cn2)C(C)(C)O)nc2c1C(C)CC(C(F)(F)F)=C2
InChIInChI=1S/C21H26F3N5O2/c1-6-29-16-11(2)7-13(21(22,23)24)8-14(16)27-18(29)17(20(4,5)31)28-19(30)15-10-25-12(3)9-26-15/h8-11,17,31H,6-7H2,1-5H3,(H,28,30)/t11?,17-/m1/s1
InChIKeyXYPBQGOGGMZILF-DFDFJRDNSA-N
MW437.47 g/mol
LogP3.70
Rot. Bonds5

About N-[(1R)-1-[3-ethyl-4-methyl-6-(trifluoromethyl)-4,5-dihydrobenzimidazol-2-yl]-2-hydroxy-2-methylpropyl]-5-methylpyrazine-2-carboxamide

N-[(1R)-1-[3-ethyl-4-methyl-6-(trifluoromethyl)-4,5-dihydrobenzimidazol-2-yl]-2-hydroxy-2-methylpropyl]-5-methylpyrazine-2-carboxamide (PubChem CID 171534929) has the molecular formula C21H26F3N5O2 and a molecular weight of 437.47 g/mol. Its IUPAC name is N-[(1R)-1-[3-ethyl-4-methyl-6-(trifluoromethyl)-4,5-dihydrobenzimidazol-2-yl]-2-hydroxy-2-methylpropyl]-5-methylpyrazine-2-carboxamide.

Molecular Properties

Compound NameN-[(1R)-1-[3-ethyl-4-methyl-6-(trifluoromethyl)-4,5-dihydrobenzimidazol-2-yl]-2-hydroxy-2-methylpropyl]-5-methylpyrazine-2-carboxamide
PubChem CID171534929
Molecular FormulaC21H26F3N5O2
Molecular Weight437.47 g/mol
Exact Mass437.20
IUPAC NameN-[(1R)-1-[3-ethyl-4-methyl-6-(trifluoromethyl)-4,5-dihydrobenzimidazol-2-yl]-2-hydroxy-2-methylpropyl]-5-methylpyrazine-2-carboxamide
SMILESCCn1c([C@@H](NC(=O)c2cnc(C)cn2)C(C)(C)O)nc2c1C(C)CC(C(F)(F)F)=C2
InChIInChI=1S/C21H26F3N5O2/c1-6-29-16-11(2)7-13(21(22,23)24)8-14(16)27-18(29)17(20(4,5)31)28-19(30)15-10-25-12(3)9-26-15/h8-11,17,31H,6-7H2,1-5H3,(H,28,30)/t11?,17-/m1/s1
InChIKeyXYPBQGOGGMZILF-DFDFJRDNSA-N
XLogP3.70
TPSA92.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.47
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[3-ethyl-4-methyl-6-(trifluoromethyl)-4,5-dihydrobenzimidazol-2-yl]-2-hydroxy-2-methylpropyl]-5-methylpyrazine-2-carboxamide?
The IUPAC name of N-[(1R)-1-[3-ethyl-4-methyl-6-(trifluoromethyl)-4,5-dihydrobenzimidazol-2-yl]-2-hydroxy-2-methylpropyl]-5-methylpyrazine-2-carboxamide (CID 171534929) is N-[(1R)-1-[3-ethyl-4-methyl-6-(trifluoromethyl)-4,5-dihydrobenzimidazol-2-yl]-2-hydroxy-2-methylpropyl]-5-methylpyrazine-2-carboxamide.
What is the SMILES notation for N-[(1R)-1-[3-ethyl-4-methyl-6-(trifluoromethyl)-4,5-dihydrobenzimidazol-2-yl]-2-hydroxy-2-methylpropyl]-5-methylpyrazine-2-carboxamide?
The canonical SMILES for N-[(1R)-1-[3-ethyl-4-methyl-6-(trifluoromethyl)-4,5-dihydrobenzimidazol-2-yl]-2-hydroxy-2-methylpropyl]-5-methylpyrazine-2-carboxamide is CCn1c([C@@H](NC(=O)c2cnc(C)cn2)C(C)(C)O)nc2c1C(C)CC(C(F)(F)F)=C2.
What is the InChIKey of N-[(1R)-1-[3-ethyl-4-methyl-6-(trifluoromethyl)-4,5-dihydrobenzimidazol-2-yl]-2-hydroxy-2-methylpropyl]-5-methylpyrazine-2-carboxamide?
The InChIKey is XYPBQGOGGMZILF-DFDFJRDNSA-N. The full InChI is InChI=1S/C21H26F3N5O2/c1-6-29-16-11(2)7-13(21(22,23)24)8-14(16)27-18(29)17(20(4,5)31)28-19(30)15-10-25-12(3)9-26-15/h8-11,17,31H,6-7H2,1-5H3,(H,28,30)/t11?,17-/m1/s1.
What are the key properties of N-[(1R)-1-[3-ethyl-4-methyl-6-(trifluoromethyl)-4,5-dihydrobenzimidazol-2-yl]-2-hydroxy-2-methylpropyl]-5-methylpyrazine-2-carboxamide?
N-[(1R)-1-[3-ethyl-4-methyl-6-(trifluoromethyl)-4,5-dihydrobenzimidazol-2-yl]-2-hydroxy-2-methylpropyl]-5-methylpyrazine-2-carboxamide has a molecular weight of 437.47 g/mol, XLogP of 3.70, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[3-ethyl-4-methyl-6-(trifluoromethyl)-4,5-dihydrobenzimidazol-2-yl]-2-hydroxy-2-methylpropyl]-5-methylpyrazine-2-carboxamide is sourced from PubChem (CID 171534929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).