[4-[2-[4-[4-(1H-imidazol-2-yl)piperidin-1-yl]sulfonylphenyl]-1-[2-[1-(4-pyridin-2-ylphenyl)sulfonylpiperidin-4-yl]benzimidazol-1-yl]-2-pyridinyl]piperidin-1-yl]-(4-phenylphenyl)methanone

C60H59N9O5S2 — CID 87398761

IUPAC[4-[2-[4-[4-(1H-imidazol-2-yl)piperidin-1-yl]sulfonylphenyl]-1-[2-[1-(4-pyridin-2-ylphenyl)sulfonylpiperidin-4-yl]benzimidazol-1-yl]-2-pyridinyl]piperidin-1-yl]-(4-phenylphenyl)methanone
SMILESO=C(c1ccc(-c2ccccc2)cc1)N1CCC(C2(c3ccc(S(=O)(=O)N4CCC(c5ncc[nH]5)CC4)cc3)C=CC=CN2n2c(C3CCN(S(=O)(=O)c4ccc(-c5ccccn5)cc4)CC3)nc3ccccc32)CC1
InChIInChI=1S/C60H59N9O5S2/c70-59(49-17-15-45(16-18-49)44-10-2-1-3-11-44)65-38-31-51(32-39-65)60(50-21-25-53(26-22-50)76(73,74)66-40-27-47(28-41-66)57-62-35-36-63-57)33-7-9-37-68(60)69-56-14-5-4-13-55(56)64-58(69)48-29-42-67(43-30-48)75(71,72)52-23-19-46(20-24-52)54-12-6-8-34-61-54/h1-26,33-37,47-48,51H,27-32,38-43H2,(H,62,63)
InChIKeyMAEZGBWMWHDETD-UHFFFAOYSA-N
MW1050.32 g/mol
LogP10.09
Rot. Bonds12

About [4-[2-[4-[4-(1H-imidazol-2-yl)piperidin-1-yl]sulfonylphenyl]-1-[2-[1-(4-pyridin-2-ylphenyl)sulfonylpiperidin-4-yl]benzimidazol-1-yl]-2-pyridinyl]piperidin-1-yl]-(4-phenylphenyl)methanone

[4-[2-[4-[4-(1H-imidazol-2-yl)piperidin-1-yl]sulfonylphenyl]-1-[2-[1-(4-pyridin-2-ylphenyl)sulfonylpiperidin-4-yl]benzimidazol-1-yl]-2-pyridinyl]piperidin-1-yl]-(4-phenylphenyl)methanone (PubChem CID 87398761) has the molecular formula C60H59N9O5S2 and a molecular weight of 1050.32 g/mol. Its IUPAC name is [4-[2-[4-[4-(1H-imidazol-2-yl)piperidin-1-yl]sulfonylphenyl]-1-[2-[1-(4-pyridin-2-ylphenyl)sulfonylpiperidin-4-yl]benzimidazol-1-yl]-2-pyridinyl]piperidin-1-yl]-(4-phenylphenyl)methanone.

Molecular Properties

Compound Name[4-[2-[4-[4-(1H-imidazol-2-yl)piperidin-1-yl]sulfonylphenyl]-1-[2-[1-(4-pyridin-2-ylphenyl)sulfonylpiperidin-4-yl]benzimidazol-1-yl]-2-pyridinyl]piperidin-1-yl]-(4-phenylphenyl)methanone
PubChem CID87398761
Molecular FormulaC60H59N9O5S2
Molecular Weight1050.32 g/mol
Exact Mass1049.41
IUPAC Name[4-[2-[4-[4-(1H-imidazol-2-yl)piperidin-1-yl]sulfonylphenyl]-1-[2-[1-(4-pyridin-2-ylphenyl)sulfonylpiperidin-4-yl]benzimidazol-1-yl]-2-pyridinyl]piperidin-1-yl]-(4-phenylphenyl)methanone
SMILESO=C(c1ccc(-c2ccccc2)cc1)N1CCC(C2(c3ccc(S(=O)(=O)N4CCC(c5ncc[nH]5)CC4)cc3)C=CC=CN2n2c(C3CCN(S(=O)(=O)c4ccc(-c5ccccn5)cc4)CC3)nc3ccccc32)CC1
InChIInChI=1S/C60H59N9O5S2/c70-59(49-17-15-45(16-18-49)44-10-2-1-3-11-44)65-38-31-51(32-39-65)60(50-21-25-53(26-22-50)76(73,74)66-40-27-47(28-41-66)57-62-35-36-63-57)33-7-9-37-68(60)69-56-14-5-4-13-55(56)64-58(69)48-29-42-67(43-30-48)75(71,72)52-23-19-46(20-24-52)54-12-6-8-34-61-54/h1-26,33-37,47-48,51H,27-32,38-43H2,(H,62,63)
InChIKeyMAEZGBWMWHDETD-UHFFFAOYSA-N
XLogP10.09
TPSA157.70 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001050.32
LogP ≤ 510.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze [4-[2-[4-[4-(1H-imidazol-2-yl)piperidin-1-yl]sulfonylphenyl]-1-[2-[1-(4-pyridin-2-ylphenyl)sulfonylpiperidin-4-yl]benzimidazol-1-yl]-2-pyridinyl]piperidin-1-yl]-(4-phenylphenyl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[2-[4-[4-(1H-imidazol-2-yl)piperidin-1-yl]sulfonylphenyl]-1-[2-[1-(4-pyridin-2-ylphenyl)sulfonylpiperidin-4-yl]benzimidazol-1-yl]-2-pyridinyl]piperidin-1-yl]-(4-phenylphenyl)methanone?
The IUPAC name of [4-[2-[4-[4-(1H-imidazol-2-yl)piperidin-1-yl]sulfonylphenyl]-1-[2-[1-(4-pyridin-2-ylphenyl)sulfonylpiperidin-4-yl]benzimidazol-1-yl]-2-pyridinyl]piperidin-1-yl]-(4-phenylphenyl)methanone (CID 87398761) is [4-[2-[4-[4-(1H-imidazol-2-yl)piperidin-1-yl]sulfonylphenyl]-1-[2-[1-(4-pyridin-2-ylphenyl)sulfonylpiperidin-4-yl]benzimidazol-1-yl]-2-pyridinyl]piperidin-1-yl]-(4-phenylphenyl)methanone.
What is the SMILES notation for [4-[2-[4-[4-(1H-imidazol-2-yl)piperidin-1-yl]sulfonylphenyl]-1-[2-[1-(4-pyridin-2-ylphenyl)sulfonylpiperidin-4-yl]benzimidazol-1-yl]-2-pyridinyl]piperidin-1-yl]-(4-phenylphenyl)methanone?
The canonical SMILES for [4-[2-[4-[4-(1H-imidazol-2-yl)piperidin-1-yl]sulfonylphenyl]-1-[2-[1-(4-pyridin-2-ylphenyl)sulfonylpiperidin-4-yl]benzimidazol-1-yl]-2-pyridinyl]piperidin-1-yl]-(4-phenylphenyl)methanone is O=C(c1ccc(-c2ccccc2)cc1)N1CCC(C2(c3ccc(S(=O)(=O)N4CCC(c5ncc[nH]5)CC4)cc3)C=CC=CN2n2c(C3CCN(S(=O)(=O)c4ccc(-c5ccccn5)cc4)CC3)nc3ccccc32)CC1.
What is the InChIKey of [4-[2-[4-[4-(1H-imidazol-2-yl)piperidin-1-yl]sulfonylphenyl]-1-[2-[1-(4-pyridin-2-ylphenyl)sulfonylpiperidin-4-yl]benzimidazol-1-yl]-2-pyridinyl]piperidin-1-yl]-(4-phenylphenyl)methanone?
The InChIKey is MAEZGBWMWHDETD-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H59N9O5S2/c70-59(49-17-15-45(16-18-49)44-10-2-1-3-11-44)65-38-31-51(32-39-65)60(50-21-25-53(26-22-50)76(73,74)66-40-27-47(28-41-66)57-62-35-36-63-57)33-7-9-37-68(60)69-56-14-5-4-13-55(56)64-58(69)48-29-42-67(43-30-48)75(71,72)52-23-19-46(20-24-52)54-12-6-8-34-61-54/h1-26,33-37,47-48,51H,27-32,38-43H2,(H,62,63).
What are the key properties of [4-[2-[4-[4-(1H-imidazol-2-yl)piperidin-1-yl]sulfonylphenyl]-1-[2-[1-(4-pyridin-2-ylphenyl)sulfonylpiperidin-4-yl]benzimidazol-1-yl]-2-pyridinyl]piperidin-1-yl]-(4-phenylphenyl)methanone?
[4-[2-[4-[4-(1H-imidazol-2-yl)piperidin-1-yl]sulfonylphenyl]-1-[2-[1-(4-pyridin-2-ylphenyl)sulfonylpiperidin-4-yl]benzimidazol-1-yl]-2-pyridinyl]piperidin-1-yl]-(4-phenylphenyl)methanone has a molecular weight of 1050.32 g/mol, XLogP of 10.09, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[4-[4-(1H-imidazol-2-yl)piperidin-1-yl]sulfonylphenyl]-1-[2-[1-(4-pyridin-2-ylphenyl)sulfonylpiperidin-4-yl]benzimidazol-1-yl]-2-pyridinyl]piperidin-1-yl]-(4-phenylphenyl)methanone is sourced from PubChem (CID 87398761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).