1H-benzimidazol-2-yl-[4-[3-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]piperidin-1-yl]pyrazin-2-yl]oxyphenyl]methanone

C26H24F3N5O3 — CID 46207939

IUPAC1H-benzimidazol-2-yl-[4-[3-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]piperidin-1-yl]pyrazin-2-yl]oxyphenyl]methanone
SMILESC[C@](O)(C1CCN(c2nccnc2Oc2ccc(C(=O)c3nc4ccccc4[nH]3)cc2)CC1)C(F)(F)F
InChIInChI=1S/C26H24F3N5O3/c1-25(36,26(27,28)29)17-10-14-34(15-11-17)23-24(31-13-12-30-23)37-18-8-6-16(7-9-18)21(35)22-32-19-4-2-3-5-20(19)33-22/h2-9,12-13,17,36H,10-11,14-15H2,1H3,(H,32,33)/t25-/m0/s1
InChIKeyADMPHCQUPDYFKW-VWLOTQADSA-N
MW511.50 g/mol
LogP4.91
Rot. Bonds6

About 1H-benzimidazol-2-yl-[4-[3-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]piperidin-1-yl]pyrazin-2-yl]oxyphenyl]methanone

1H-benzimidazol-2-yl-[4-[3-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]piperidin-1-yl]pyrazin-2-yl]oxyphenyl]methanone (PubChem CID 46207939) has the molecular formula C26H24F3N5O3 and a molecular weight of 511.50 g/mol. Its IUPAC name is 1H-benzimidazol-2-yl-[4-[3-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]piperidin-1-yl]pyrazin-2-yl]oxyphenyl]methanone.

Molecular Properties

Compound Name1H-benzimidazol-2-yl-[4-[3-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]piperidin-1-yl]pyrazin-2-yl]oxyphenyl]methanone
PubChem CID46207939
Molecular FormulaC26H24F3N5O3
Molecular Weight511.50 g/mol
Exact Mass511.18
IUPAC Name1H-benzimidazol-2-yl-[4-[3-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]piperidin-1-yl]pyrazin-2-yl]oxyphenyl]methanone
SMILESC[C@](O)(C1CCN(c2nccnc2Oc2ccc(C(=O)c3nc4ccccc4[nH]3)cc2)CC1)C(F)(F)F
InChIInChI=1S/C26H24F3N5O3/c1-25(36,26(27,28)29)17-10-14-34(15-11-17)23-24(31-13-12-30-23)37-18-8-6-16(7-9-18)21(35)22-32-19-4-2-3-5-20(19)33-22/h2-9,12-13,17,36H,10-11,14-15H2,1H3,(H,32,33)/t25-/m0/s1
InChIKeyADMPHCQUPDYFKW-VWLOTQADSA-N
XLogP4.91
TPSA104.23 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.50
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1H-benzimidazol-2-yl-[4-[3-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]piperidin-1-yl]pyrazin-2-yl]oxyphenyl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1H-benzimidazol-2-yl-[4-[3-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]piperidin-1-yl]pyrazin-2-yl]oxyphenyl]methanone?
The IUPAC name of 1H-benzimidazol-2-yl-[4-[3-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]piperidin-1-yl]pyrazin-2-yl]oxyphenyl]methanone (CID 46207939) is 1H-benzimidazol-2-yl-[4-[3-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]piperidin-1-yl]pyrazin-2-yl]oxyphenyl]methanone.
What is the SMILES notation for 1H-benzimidazol-2-yl-[4-[3-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]piperidin-1-yl]pyrazin-2-yl]oxyphenyl]methanone?
The canonical SMILES for 1H-benzimidazol-2-yl-[4-[3-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]piperidin-1-yl]pyrazin-2-yl]oxyphenyl]methanone is C[C@](O)(C1CCN(c2nccnc2Oc2ccc(C(=O)c3nc4ccccc4[nH]3)cc2)CC1)C(F)(F)F.
What is the InChIKey of 1H-benzimidazol-2-yl-[4-[3-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]piperidin-1-yl]pyrazin-2-yl]oxyphenyl]methanone?
The InChIKey is ADMPHCQUPDYFKW-VWLOTQADSA-N. The full InChI is InChI=1S/C26H24F3N5O3/c1-25(36,26(27,28)29)17-10-14-34(15-11-17)23-24(31-13-12-30-23)37-18-8-6-16(7-9-18)21(35)22-32-19-4-2-3-5-20(19)33-22/h2-9,12-13,17,36H,10-11,14-15H2,1H3,(H,32,33)/t25-/m0/s1.
What are the key properties of 1H-benzimidazol-2-yl-[4-[3-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]piperidin-1-yl]pyrazin-2-yl]oxyphenyl]methanone?
1H-benzimidazol-2-yl-[4-[3-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]piperidin-1-yl]pyrazin-2-yl]oxyphenyl]methanone has a molecular weight of 511.50 g/mol, XLogP of 4.91, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-benzimidazol-2-yl-[4-[3-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]piperidin-1-yl]pyrazin-2-yl]oxyphenyl]methanone is sourced from PubChem (CID 46207939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).