[6-[1-[(5-methylpyrazin-2-yl)methyl]piperidin-4-yl]-1H-benzimidazol-2-yl]-[(2S)-2-methyl-4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone

C32H36F3N7O — CID 121286145

IUPAC[6-[1-[(5-methylpyrazin-2-yl)methyl]piperidin-4-yl]-1H-benzimidazol-2-yl]-[(2S)-2-methyl-4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
SMILESCc1cnc(CN2CCC(c3ccc4nc(C(=O)N5CCN(Cc6ccc(C(F)(F)F)cc6)C[C@@H]5C)[nH]c4c3)CC2)cn1
InChIInChI=1S/C32H36F3N7O/c1-21-16-37-27(17-36-21)20-40-11-9-24(10-12-40)25-5-8-28-29(15-25)39-30(38-28)31(43)42-14-13-41(18-22(42)2)19-23-3-6-26(7-4-23)32(33,34)35/h3-8,15-17,22,24H,9-14,18-20H2,1-2H3,(H,38,39)/t22-/m0/s1
InChIKeyTUTYJMQZMSFMCM-QFIPXVFZSA-N
MW591.68 g/mol
LogP5.41
Rot. Bonds6

About [6-[1-[(5-methylpyrazin-2-yl)methyl]piperidin-4-yl]-1H-benzimidazol-2-yl]-[(2S)-2-methyl-4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone

[6-[1-[(5-methylpyrazin-2-yl)methyl]piperidin-4-yl]-1H-benzimidazol-2-yl]-[(2S)-2-methyl-4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone (PubChem CID 121286145) has the molecular formula C32H36F3N7O and a molecular weight of 591.68 g/mol. Its IUPAC name is [6-[1-[(5-methylpyrazin-2-yl)methyl]piperidin-4-yl]-1H-benzimidazol-2-yl]-[(2S)-2-methyl-4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[6-[1-[(5-methylpyrazin-2-yl)methyl]piperidin-4-yl]-1H-benzimidazol-2-yl]-[(2S)-2-methyl-4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
PubChem CID121286145
Molecular FormulaC32H36F3N7O
Molecular Weight591.68 g/mol
Exact Mass591.29
IUPAC Name[6-[1-[(5-methylpyrazin-2-yl)methyl]piperidin-4-yl]-1H-benzimidazol-2-yl]-[(2S)-2-methyl-4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
SMILESCc1cnc(CN2CCC(c3ccc4nc(C(=O)N5CCN(Cc6ccc(C(F)(F)F)cc6)C[C@@H]5C)[nH]c4c3)CC2)cn1
InChIInChI=1S/C32H36F3N7O/c1-21-16-37-27(17-36-21)20-40-11-9-24(10-12-40)25-5-8-28-29(15-25)39-30(38-28)31(43)42-14-13-41(18-22(42)2)19-23-3-6-26(7-4-23)32(33,34)35/h3-8,15-17,22,24H,9-14,18-20H2,1-2H3,(H,38,39)/t22-/m0/s1
InChIKeyTUTYJMQZMSFMCM-QFIPXVFZSA-N
XLogP5.41
TPSA81.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.68
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [6-[1-[(5-methylpyrazin-2-yl)methyl]piperidin-4-yl]-1H-benzimidazol-2-yl]-[(2S)-2-methyl-4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [6-[1-[(5-methylpyrazin-2-yl)methyl]piperidin-4-yl]-1H-benzimidazol-2-yl]-[(2S)-2-methyl-4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone?
The IUPAC name of [6-[1-[(5-methylpyrazin-2-yl)methyl]piperidin-4-yl]-1H-benzimidazol-2-yl]-[(2S)-2-methyl-4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone (CID 121286145) is [6-[1-[(5-methylpyrazin-2-yl)methyl]piperidin-4-yl]-1H-benzimidazol-2-yl]-[(2S)-2-methyl-4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone.
What is the SMILES notation for [6-[1-[(5-methylpyrazin-2-yl)methyl]piperidin-4-yl]-1H-benzimidazol-2-yl]-[(2S)-2-methyl-4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone?
The canonical SMILES for [6-[1-[(5-methylpyrazin-2-yl)methyl]piperidin-4-yl]-1H-benzimidazol-2-yl]-[(2S)-2-methyl-4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone is Cc1cnc(CN2CCC(c3ccc4nc(C(=O)N5CCN(Cc6ccc(C(F)(F)F)cc6)C[C@@H]5C)[nH]c4c3)CC2)cn1.
What is the InChIKey of [6-[1-[(5-methylpyrazin-2-yl)methyl]piperidin-4-yl]-1H-benzimidazol-2-yl]-[(2S)-2-methyl-4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone?
The InChIKey is TUTYJMQZMSFMCM-QFIPXVFZSA-N. The full InChI is InChI=1S/C32H36F3N7O/c1-21-16-37-27(17-36-21)20-40-11-9-24(10-12-40)25-5-8-28-29(15-25)39-30(38-28)31(43)42-14-13-41(18-22(42)2)19-23-3-6-26(7-4-23)32(33,34)35/h3-8,15-17,22,24H,9-14,18-20H2,1-2H3,(H,38,39)/t22-/m0/s1.
What are the key properties of [6-[1-[(5-methylpyrazin-2-yl)methyl]piperidin-4-yl]-1H-benzimidazol-2-yl]-[(2S)-2-methyl-4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone?
[6-[1-[(5-methylpyrazin-2-yl)methyl]piperidin-4-yl]-1H-benzimidazol-2-yl]-[(2S)-2-methyl-4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone has a molecular weight of 591.68 g/mol, XLogP of 5.41, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[1-[(5-methylpyrazin-2-yl)methyl]piperidin-4-yl]-1H-benzimidazol-2-yl]-[(2S)-2-methyl-4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 121286145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).