5-methyl-N-[(S)-[1-methyl-5-(trifluoromethoxy)benzimidazol-2-yl]-[(3S)-oxan-3-yl]methyl]pyrazine-2-carboxamide

C21H22F3N5O3 — CID 171534689

IUPAC5-methyl-N-[(S)-[1-methyl-5-(trifluoromethoxy)benzimidazol-2-yl]-[(3S)-oxan-3-yl]methyl]pyrazine-2-carboxamide
SMILESCc1cnc(C(=O)N[C@H](c2nc3cc(OC(F)(F)F)ccc3n2C)[C@@H]2CCCOC2)cn1
InChIInChI=1S/C21H22F3N5O3/c1-12-9-26-16(10-25-12)20(30)28-18(13-4-3-7-31-11-13)19-27-15-8-14(32-21(22,23)24)5-6-17(15)29(19)2/h5-6,8-10,13,18H,3-4,7,11H2,1-2H3,(H,28,30)/t13-,18+/m1/s1
InChIKeyVLRHFGIFIFKOAR-ACJLOTCBSA-N
MW449.43 g/mol
LogP3.47
Rot. Bonds5

About 5-methyl-N-[(S)-[1-methyl-5-(trifluoromethoxy)benzimidazol-2-yl]-[(3S)-oxan-3-yl]methyl]pyrazine-2-carboxamide

5-methyl-N-[(S)-[1-methyl-5-(trifluoromethoxy)benzimidazol-2-yl]-[(3S)-oxan-3-yl]methyl]pyrazine-2-carboxamide (PubChem CID 171534689) has the molecular formula C21H22F3N5O3 and a molecular weight of 449.43 g/mol. Its IUPAC name is 5-methyl-N-[(S)-[1-methyl-5-(trifluoromethoxy)benzimidazol-2-yl]-[(3S)-oxan-3-yl]methyl]pyrazine-2-carboxamide.

Molecular Properties

Compound Name5-methyl-N-[(S)-[1-methyl-5-(trifluoromethoxy)benzimidazol-2-yl]-[(3S)-oxan-3-yl]methyl]pyrazine-2-carboxamide
PubChem CID171534689
Molecular FormulaC21H22F3N5O3
Molecular Weight449.43 g/mol
Exact Mass449.17
IUPAC Name5-methyl-N-[(S)-[1-methyl-5-(trifluoromethoxy)benzimidazol-2-yl]-[(3S)-oxan-3-yl]methyl]pyrazine-2-carboxamide
SMILESCc1cnc(C(=O)N[C@H](c2nc3cc(OC(F)(F)F)ccc3n2C)[C@@H]2CCCOC2)cn1
InChIInChI=1S/C21H22F3N5O3/c1-12-9-26-16(10-25-12)20(30)28-18(13-4-3-7-31-11-13)19-27-15-8-14(32-21(22,23)24)5-6-17(15)29(19)2/h5-6,8-10,13,18H,3-4,7,11H2,1-2H3,(H,28,30)/t13-,18+/m1/s1
InChIKeyVLRHFGIFIFKOAR-ACJLOTCBSA-N
XLogP3.47
TPSA91.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.43
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-N-[(S)-[1-methyl-5-(trifluoromethoxy)benzimidazol-2-yl]-[(3S)-oxan-3-yl]methyl]pyrazine-2-carboxamide?
The IUPAC name of 5-methyl-N-[(S)-[1-methyl-5-(trifluoromethoxy)benzimidazol-2-yl]-[(3S)-oxan-3-yl]methyl]pyrazine-2-carboxamide (CID 171534689) is 5-methyl-N-[(S)-[1-methyl-5-(trifluoromethoxy)benzimidazol-2-yl]-[(3S)-oxan-3-yl]methyl]pyrazine-2-carboxamide.
What is the SMILES notation for 5-methyl-N-[(S)-[1-methyl-5-(trifluoromethoxy)benzimidazol-2-yl]-[(3S)-oxan-3-yl]methyl]pyrazine-2-carboxamide?
The canonical SMILES for 5-methyl-N-[(S)-[1-methyl-5-(trifluoromethoxy)benzimidazol-2-yl]-[(3S)-oxan-3-yl]methyl]pyrazine-2-carboxamide is Cc1cnc(C(=O)N[C@H](c2nc3cc(OC(F)(F)F)ccc3n2C)[C@@H]2CCCOC2)cn1.
What is the InChIKey of 5-methyl-N-[(S)-[1-methyl-5-(trifluoromethoxy)benzimidazol-2-yl]-[(3S)-oxan-3-yl]methyl]pyrazine-2-carboxamide?
The InChIKey is VLRHFGIFIFKOAR-ACJLOTCBSA-N. The full InChI is InChI=1S/C21H22F3N5O3/c1-12-9-26-16(10-25-12)20(30)28-18(13-4-3-7-31-11-13)19-27-15-8-14(32-21(22,23)24)5-6-17(15)29(19)2/h5-6,8-10,13,18H,3-4,7,11H2,1-2H3,(H,28,30)/t13-,18+/m1/s1.
What are the key properties of 5-methyl-N-[(S)-[1-methyl-5-(trifluoromethoxy)benzimidazol-2-yl]-[(3S)-oxan-3-yl]methyl]pyrazine-2-carboxamide?
5-methyl-N-[(S)-[1-methyl-5-(trifluoromethoxy)benzimidazol-2-yl]-[(3S)-oxan-3-yl]methyl]pyrazine-2-carboxamide has a molecular weight of 449.43 g/mol, XLogP of 3.47, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-N-[(S)-[1-methyl-5-(trifluoromethoxy)benzimidazol-2-yl]-[(3S)-oxan-3-yl]methyl]pyrazine-2-carboxamide is sourced from PubChem (CID 171534689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).