N-[(R)-[1-ethyl-6-(trifluoromethyl)benzimidazol-2-yl]-[(3R)-3-hydroxyoxan-3-yl]methyl]-5-methylpyrazine-2-carboxamide

C22H24F3N5O3 — CID 171608018

IUPACN-[(R)-[1-ethyl-6-(trifluoromethyl)benzimidazol-2-yl]-[(3R)-3-hydroxyoxan-3-yl]methyl]-5-methylpyrazine-2-carboxamide
SMILESCCn1c([C@@H](NC(=O)c2cnc(C)cn2)[C@]2(O)CCCOC2)nc2ccc(C(F)(F)F)cc21
InChIInChI=1S/C22H24F3N5O3/c1-3-30-17-9-14(22(23,24)25)5-6-15(17)28-19(30)18(21(32)7-4-8-33-12-21)29-20(31)16-11-26-13(2)10-27-16/h5-6,9-11,18,32H,3-4,7-8,12H2,1-2H3,(H,29,31)/t18-,21+/m1/s1
InChIKeyXBWXAKNYCOVJCU-NQIIRXRSSA-N
MW463.46 g/mol
LogP3.19
Rot. Bonds5

About N-[(R)-[1-ethyl-6-(trifluoromethyl)benzimidazol-2-yl]-[(3R)-3-hydroxyoxan-3-yl]methyl]-5-methylpyrazine-2-carboxamide

N-[(R)-[1-ethyl-6-(trifluoromethyl)benzimidazol-2-yl]-[(3R)-3-hydroxyoxan-3-yl]methyl]-5-methylpyrazine-2-carboxamide (PubChem CID 171608018) has the molecular formula C22H24F3N5O3 and a molecular weight of 463.46 g/mol. Its IUPAC name is N-[(R)-[1-ethyl-6-(trifluoromethyl)benzimidazol-2-yl]-[(3R)-3-hydroxyoxan-3-yl]methyl]-5-methylpyrazine-2-carboxamide.

Molecular Properties

Compound NameN-[(R)-[1-ethyl-6-(trifluoromethyl)benzimidazol-2-yl]-[(3R)-3-hydroxyoxan-3-yl]methyl]-5-methylpyrazine-2-carboxamide
PubChem CID171608018
Molecular FormulaC22H24F3N5O3
Molecular Weight463.46 g/mol
Exact Mass463.18
IUPAC NameN-[(R)-[1-ethyl-6-(trifluoromethyl)benzimidazol-2-yl]-[(3R)-3-hydroxyoxan-3-yl]methyl]-5-methylpyrazine-2-carboxamide
SMILESCCn1c([C@@H](NC(=O)c2cnc(C)cn2)[C@]2(O)CCCOC2)nc2ccc(C(F)(F)F)cc21
InChIInChI=1S/C22H24F3N5O3/c1-3-30-17-9-14(22(23,24)25)5-6-15(17)28-19(30)18(21(32)7-4-8-33-12-21)29-20(31)16-11-26-13(2)10-27-16/h5-6,9-11,18,32H,3-4,7-8,12H2,1-2H3,(H,29,31)/t18-,21+/m1/s1
InChIKeyXBWXAKNYCOVJCU-NQIIRXRSSA-N
XLogP3.19
TPSA102.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.46
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(R)-[1-ethyl-6-(trifluoromethyl)benzimidazol-2-yl]-[(3R)-3-hydroxyoxan-3-yl]methyl]-5-methylpyrazine-2-carboxamide?
The IUPAC name of N-[(R)-[1-ethyl-6-(trifluoromethyl)benzimidazol-2-yl]-[(3R)-3-hydroxyoxan-3-yl]methyl]-5-methylpyrazine-2-carboxamide (CID 171608018) is N-[(R)-[1-ethyl-6-(trifluoromethyl)benzimidazol-2-yl]-[(3R)-3-hydroxyoxan-3-yl]methyl]-5-methylpyrazine-2-carboxamide.
What is the SMILES notation for N-[(R)-[1-ethyl-6-(trifluoromethyl)benzimidazol-2-yl]-[(3R)-3-hydroxyoxan-3-yl]methyl]-5-methylpyrazine-2-carboxamide?
The canonical SMILES for N-[(R)-[1-ethyl-6-(trifluoromethyl)benzimidazol-2-yl]-[(3R)-3-hydroxyoxan-3-yl]methyl]-5-methylpyrazine-2-carboxamide is CCn1c([C@@H](NC(=O)c2cnc(C)cn2)[C@]2(O)CCCOC2)nc2ccc(C(F)(F)F)cc21.
What is the InChIKey of N-[(R)-[1-ethyl-6-(trifluoromethyl)benzimidazol-2-yl]-[(3R)-3-hydroxyoxan-3-yl]methyl]-5-methylpyrazine-2-carboxamide?
The InChIKey is XBWXAKNYCOVJCU-NQIIRXRSSA-N. The full InChI is InChI=1S/C22H24F3N5O3/c1-3-30-17-9-14(22(23,24)25)5-6-15(17)28-19(30)18(21(32)7-4-8-33-12-21)29-20(31)16-11-26-13(2)10-27-16/h5-6,9-11,18,32H,3-4,7-8,12H2,1-2H3,(H,29,31)/t18-,21+/m1/s1.
What are the key properties of N-[(R)-[1-ethyl-6-(trifluoromethyl)benzimidazol-2-yl]-[(3R)-3-hydroxyoxan-3-yl]methyl]-5-methylpyrazine-2-carboxamide?
N-[(R)-[1-ethyl-6-(trifluoromethyl)benzimidazol-2-yl]-[(3R)-3-hydroxyoxan-3-yl]methyl]-5-methylpyrazine-2-carboxamide has a molecular weight of 463.46 g/mol, XLogP of 3.19, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(R)-[1-ethyl-6-(trifluoromethyl)benzimidazol-2-yl]-[(3R)-3-hydroxyoxan-3-yl]methyl]-5-methylpyrazine-2-carboxamide is sourced from PubChem (CID 171608018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).