2-hydroxy-1-[(2R)-2-methyl-4-[2-[4-[2-(trifluoromethyl)-4-[2-[(2R)-4-[2-[4-[2-(trifluoromethyl)benzoyl]-1H-pyrrol-2-yl]-3H-benzimidazol-5-yl]piperazin-2-yl]ethyl]benzoyl]-1H-pyrrol-2-yl]-3H-benzimidazol-5-yl]piperazin-1-yl]ethanone

C51H46F6N10O4 — CID 177019635

IUPAC2-hydroxy-1-[(2R)-2-methyl-4-[2-[4-[2-(trifluoromethyl)-4-[2-[(2R)-4-[2-[4-[2-(trifluoromethyl)benzoyl]-1H-pyrrol-2-yl]-3H-benzimidazol-5-yl]piperazin-2-yl]ethyl]benzoyl]-1H-pyrrol-2-yl]-3H-benzimidazol-5-yl]piperazin-1-yl]ethanone
SMILESC[C@@H]1CN(c2ccc3nc(-c4cc(C(=O)c5ccc(CC[C@@H]6CN(c7ccc8nc(-c9cc(C(=O)c%10ccccc%10C(F)(F)F)c[nH]9)[nH]c8c7)CCN6)cc5C(F)(F)F)c[nH]4)[nH]c3c2)CCN1C(=O)CO
InChIInChI=1S/C51H46F6N10O4/c1-28-25-66(16-17-67(28)45(69)27-68)34-10-13-40-42(22-34)64-49(62-40)44-20-31(24-60-44)47(71)36-11-7-29(18-38(36)51(55,56)57)6-8-32-26-65(15-14-58-32)33-9-12-39-41(21-33)63-48(61-39)43-19-30(23-59-43)46(70)35-4-2-3-5-37(35)50(52,53)54/h2-5,7,9-13,18-24,28,32,58-60,68H,6,8,14-17,25-27H2,1H3,(H,61,63)(H,62,64)/t28-,32-/m1/s1
InChIKeyVOCLPMBUXCFXRA-AKGWNBJDSA-N
MW976.98 g/mol
LogP8.37
Rot. Bonds12

About 2-hydroxy-1-[(2R)-2-methyl-4-[2-[4-[2-(trifluoromethyl)-4-[2-[(2R)-4-[2-[4-[2-(trifluoromethyl)benzoyl]-1H-pyrrol-2-yl]-3H-benzimidazol-5-yl]piperazin-2-yl]ethyl]benzoyl]-1H-pyrrol-2-yl]-3H-benzimidazol-5-yl]piperazin-1-yl]ethanone

2-hydroxy-1-[(2R)-2-methyl-4-[2-[4-[2-(trifluoromethyl)-4-[2-[(2R)-4-[2-[4-[2-(trifluoromethyl)benzoyl]-1H-pyrrol-2-yl]-3H-benzimidazol-5-yl]piperazin-2-yl]ethyl]benzoyl]-1H-pyrrol-2-yl]-3H-benzimidazol-5-yl]piperazin-1-yl]ethanone (PubChem CID 177019635) has the molecular formula C51H46F6N10O4 and a molecular weight of 976.98 g/mol. Its IUPAC name is 2-hydroxy-1-[(2R)-2-methyl-4-[2-[4-[2-(trifluoromethyl)-4-[2-[(2R)-4-[2-[4-[2-(trifluoromethyl)benzoyl]-1H-pyrrol-2-yl]-3H-benzimidazol-5-yl]piperazin-2-yl]ethyl]benzoyl]-1H-pyrrol-2-yl]-3H-benzimidazol-5-yl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-hydroxy-1-[(2R)-2-methyl-4-[2-[4-[2-(trifluoromethyl)-4-[2-[(2R)-4-[2-[4-[2-(trifluoromethyl)benzoyl]-1H-pyrrol-2-yl]-3H-benzimidazol-5-yl]piperazin-2-yl]ethyl]benzoyl]-1H-pyrrol-2-yl]-3H-benzimidazol-5-yl]piperazin-1-yl]ethanone
PubChem CID177019635
Molecular FormulaC51H46F6N10O4
Molecular Weight976.98 g/mol
Exact Mass976.36
IUPAC Name2-hydroxy-1-[(2R)-2-methyl-4-[2-[4-[2-(trifluoromethyl)-4-[2-[(2R)-4-[2-[4-[2-(trifluoromethyl)benzoyl]-1H-pyrrol-2-yl]-3H-benzimidazol-5-yl]piperazin-2-yl]ethyl]benzoyl]-1H-pyrrol-2-yl]-3H-benzimidazol-5-yl]piperazin-1-yl]ethanone
SMILESC[C@@H]1CN(c2ccc3nc(-c4cc(C(=O)c5ccc(CC[C@@H]6CN(c7ccc8nc(-c9cc(C(=O)c%10ccccc%10C(F)(F)F)c[nH]9)[nH]c8c7)CCN6)cc5C(F)(F)F)c[nH]4)[nH]c3c2)CCN1C(=O)CO
InChIInChI=1S/C51H46F6N10O4/c1-28-25-66(16-17-67(28)45(69)27-68)34-10-13-40-42(22-34)64-49(62-40)44-20-31(24-60-44)47(71)36-11-7-29(18-38(36)51(55,56)57)6-8-32-26-65(15-14-58-32)33-9-12-39-41(21-33)63-48(61-39)43-19-30(23-59-43)46(70)35-4-2-3-5-37(35)50(52,53)54/h2-5,7,9-13,18-24,28,32,58-60,68H,6,8,14-17,25-27H2,1H3,(H,61,63)(H,62,64)/t28-,32-/m1/s1
InChIKeyVOCLPMBUXCFXRA-AKGWNBJDSA-N
XLogP8.37
TPSA182.13 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500976.98
LogP ≤ 58.37
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Analyze 2-hydroxy-1-[(2R)-2-methyl-4-[2-[4-[2-(trifluoromethyl)-4-[2-[(2R)-4-[2-[4-[2-(trifluoromethyl)benzoyl]-1H-pyrrol-2-yl]-3H-benzimidazol-5-yl]piperazin-2-yl]ethyl]benzoyl]-1H-pyrrol-2-yl]-3H-benzimidazol-5-yl]piperazin-1-yl]ethanone with MolForge

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Related Compounds

N-(3-aminopropyl)-N-(1H-benzimidazol-2-ylmethyl)-4-[2-(benzylamino)ethyl]benzamide;N-(1H-benzimidazol-2-ylmethyl)-4-[(benzylamino)methyl]-N-methylbenzamide;4-N-(1H-benzimidazol-2-ylmethyl)-1-N-(pyridin-2-ylmethyl)benzene-1,4-dicarboxamide;N-benzyl-4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)benzamide;N,N-dibenzyl-4-[(pyrimidin-2-ylamino)methyl]benzamide;N,N-dibenzyl-4-[[[4-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]benzamide
CID 157116976
3,3-dimethyl-4-[3-(6-methyl-1H-benzimidazol-2-yl)-4-(trifluoromethyl)phenyl]-1-pyridin-3-ylindol-2-one;methane;N-(4-methylphenyl)-5-(2'-oxo-1'-pyrimidin-2-ylspiro[cyclobutane-1,3'-indole]-4'-yl)-2-(trifluoromethyl)benzamide
CID 158120418
8-(Dimethylamino)-3-[6-[2-hydroxyethyl(methyl)amino]-5-(trifluoromethyl)-3-pyridinyl]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one;8-(dimethylamino)-3-[2-(1-oxo-2,3-dihydroisoindol-4-yl)pyrimidin-5-yl]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
CID 159183678
bis(1-(3H-benzimidazol-5-yl)-5-[4-(4,4-difluorocyclohexyl)phenyl]imidazolidin-2-one);4-(4,4-difluorocyclohexyl)benzaldehyde;4-(4,4-difluorocyclohexyl)benzonitrile;4-(4-oxocyclohexyl)benzonitrile
CID 159460064
1-(3H-benzimidazol-5-yl)-5-[4-(4,4-difluorocyclohexyl)phenyl]imidazolidin-2-one;(5S)-1-(3H-benzimidazol-5-yl)-5-[4-(4,4-difluorocyclohexyl)phenyl]imidazolidin-2-one;4-(4,4-difluorocyclohexyl)benzaldehyde;4-(4,4-difluorocyclohexyl)benzonitrile;4-(4-oxocyclohexyl)benzonitrile
CID 159460065
5-(3,3-dimethyl-2-oxo-1-pyrimidin-2-ylindol-4-yl)-N-pyridin-3-yl-2-(trifluoromethyl)benzamide;5-[3,3-dimethyl-2-oxo-1-(pyrimidin-2-ylmethyl)indol-4-yl]-N-(4-methylphenyl)-2-(trifluoromethyl)benzamide;5-[1-(1H-imidazol-5-yl)-3,3-dimethyl-2-oxoindol-4-yl]-N-(4-methylphenyl)-2-(trifluoromethyl)benzamide
CID 159506780
2-amino-N-[3-methyl-4-[(4-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)methyl]phenyl]benzamide;4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)methyl]phenyl]-3-(trifluoromethyl)benzamide;N-[3-methyl-4-[(4-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)methyl]phenyl]-3-(trifluoromethyl)benzamide;N-[4-methyl-3-[(4-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)methyl]phenyl]-4-(trifluoromethyl)benzamide
CID 160292168
[2-[(14S)-5-(methoxycarbonylamino)-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-14-yl]-1-oxo-4,5-dihydro-3H-2-benzazepin-7-yl]methylazanium;[2-[(14S)-5-(methoxycarbonylamino)-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-14-yl]-1-oxo-3,4-dihydroisoquinolin-6-yl]methylazanium;[2-[(14S)-5-(methoxycarbonylamino)-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-14-yl]-1-oxo-3H-isoindol-5-yl]methylazanium;tris(3,3,3-trifluoroprop-1-en-2-olate)
CID 160307207
5-(3,3-dimethyl-2-oxo-1-pyrimidin-2-ylindol-4-yl)-N-(3-fluoro-4-methylphenyl)-2-(trifluoromethyl)benzamide;4-[3-(6-fluoro-1H-benzimidazol-2-yl)-4-(trifluoromethyl)phenyl]-3,3-dimethyl-1-pyridin-3-ylindol-2-one;methane;N-(4-methylphenyl)-5-(2-oxo-1-pyrimidin-2-yl-3H-benzimidazol-4-yl)-2-(trifluoromethyl)benzamide
CID 161356052
1-(6-Amino-3-pyridinyl)-2-[3-(5-methyl-4-morpholin-4-ylpyrrolo[3,2-d]pyrimidin-2-yl)phenyl]ethanone;2-[3-[4-[4-(dimethylamino)piperidin-1-yl]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]phenyl]-1-[3-(trifluoromethyl)phenyl]ethanone;1-[3-[4-[4-(dimethylamino)piperidin-1-yl]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]propan-2-one;1-[3-(5-methyl-4-morpholin-4-ylpyrrolo[3,2-d]pyrimidin-2-yl)phenyl]-3-[4-(trifluoromethyl)phenyl]propan-2-one
CID 161474345
3,3-dimethyl-4-[3-(6-methyl-1H-benzimidazol-2-yl)-4-(trifluoromethyl)phenyl]-1-pyridin-3-ylindol-2-one;5-(3,3-dimethyl-2-oxo-1-pyrimidin-4-ylindol-4-yl)-N-(3-fluoro-4-methylphenyl)-2-(trifluoromethyl)pyridine-3-carboxamide;5-(3,3-dimethyl-2-oxo-1-pyrimidin-2-ylindol-4-yl)-N-(4-methylphenyl)-2-(trifluoromethyl)pyridine-3-carboxamide;5-[3,3-dimethyl-2-oxo-1-(pyrimidin-2-ylmethyl)indol-4-yl]-2-methyl-N-(4-methylphenyl)benzamide;methane
CID 161621705
N-[3-[2-[5-[2-[3-[2-[(dimethylamino)methyl]imidazol-1-yl]-5-(trifluoromethyl)phenyl]acetyl]-2-methylphenyl]ethynyl]imidazo[1,2-a]pyridin-8-yl]acetamide;1-[3-[[3-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)-4-methylphenyl]carbamoyl]-5-(trifluoromethyl)phenyl]-N-methylimidazole-4-carboxamide
CID 161693308

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-1-[(2R)-2-methyl-4-[2-[4-[2-(trifluoromethyl)-4-[2-[(2R)-4-[2-[4-[2-(trifluoromethyl)benzoyl]-1H-pyrrol-2-yl]-3H-benzimidazol-5-yl]piperazin-2-yl]ethyl]benzoyl]-1H-pyrrol-2-yl]-3H-benzimidazol-5-yl]piperazin-1-yl]ethanone?
The IUPAC name of 2-hydroxy-1-[(2R)-2-methyl-4-[2-[4-[2-(trifluoromethyl)-4-[2-[(2R)-4-[2-[4-[2-(trifluoromethyl)benzoyl]-1H-pyrrol-2-yl]-3H-benzimidazol-5-yl]piperazin-2-yl]ethyl]benzoyl]-1H-pyrrol-2-yl]-3H-benzimidazol-5-yl]piperazin-1-yl]ethanone (CID 177019635) is 2-hydroxy-1-[(2R)-2-methyl-4-[2-[4-[2-(trifluoromethyl)-4-[2-[(2R)-4-[2-[4-[2-(trifluoromethyl)benzoyl]-1H-pyrrol-2-yl]-3H-benzimidazol-5-yl]piperazin-2-yl]ethyl]benzoyl]-1H-pyrrol-2-yl]-3H-benzimidazol-5-yl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-hydroxy-1-[(2R)-2-methyl-4-[2-[4-[2-(trifluoromethyl)-4-[2-[(2R)-4-[2-[4-[2-(trifluoromethyl)benzoyl]-1H-pyrrol-2-yl]-3H-benzimidazol-5-yl]piperazin-2-yl]ethyl]benzoyl]-1H-pyrrol-2-yl]-3H-benzimidazol-5-yl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-hydroxy-1-[(2R)-2-methyl-4-[2-[4-[2-(trifluoromethyl)-4-[2-[(2R)-4-[2-[4-[2-(trifluoromethyl)benzoyl]-1H-pyrrol-2-yl]-3H-benzimidazol-5-yl]piperazin-2-yl]ethyl]benzoyl]-1H-pyrrol-2-yl]-3H-benzimidazol-5-yl]piperazin-1-yl]ethanone is C[C@@H]1CN(c2ccc3nc(-c4cc(C(=O)c5ccc(CC[C@@H]6CN(c7ccc8nc(-c9cc(C(=O)c%10ccccc%10C(F)(F)F)c[nH]9)[nH]c8c7)CCN6)cc5C(F)(F)F)c[nH]4)[nH]c3c2)CCN1C(=O)CO.
What is the InChIKey of 2-hydroxy-1-[(2R)-2-methyl-4-[2-[4-[2-(trifluoromethyl)-4-[2-[(2R)-4-[2-[4-[2-(trifluoromethyl)benzoyl]-1H-pyrrol-2-yl]-3H-benzimidazol-5-yl]piperazin-2-yl]ethyl]benzoyl]-1H-pyrrol-2-yl]-3H-benzimidazol-5-yl]piperazin-1-yl]ethanone?
The InChIKey is VOCLPMBUXCFXRA-AKGWNBJDSA-N. The full InChI is InChI=1S/C51H46F6N10O4/c1-28-25-66(16-17-67(28)45(69)27-68)34-10-13-40-42(22-34)64-49(62-40)44-20-31(24-60-44)47(71)36-11-7-29(18-38(36)51(55,56)57)6-8-32-26-65(15-14-58-32)33-9-12-39-41(21-33)63-48(61-39)43-19-30(23-59-43)46(70)35-4-2-3-5-37(35)50(52,53)54/h2-5,7,9-13,18-24,28,32,58-60,68H,6,8,14-17,25-27H2,1H3,(H,61,63)(H,62,64)/t28-,32-/m1/s1.
What are the key properties of 2-hydroxy-1-[(2R)-2-methyl-4-[2-[4-[2-(trifluoromethyl)-4-[2-[(2R)-4-[2-[4-[2-(trifluoromethyl)benzoyl]-1H-pyrrol-2-yl]-3H-benzimidazol-5-yl]piperazin-2-yl]ethyl]benzoyl]-1H-pyrrol-2-yl]-3H-benzimidazol-5-yl]piperazin-1-yl]ethanone?
2-hydroxy-1-[(2R)-2-methyl-4-[2-[4-[2-(trifluoromethyl)-4-[2-[(2R)-4-[2-[4-[2-(trifluoromethyl)benzoyl]-1H-pyrrol-2-yl]-3H-benzimidazol-5-yl]piperazin-2-yl]ethyl]benzoyl]-1H-pyrrol-2-yl]-3H-benzimidazol-5-yl]piperazin-1-yl]ethanone has a molecular weight of 976.98 g/mol, XLogP of 8.37, 12 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-1-[(2R)-2-methyl-4-[2-[4-[2-(trifluoromethyl)-4-[2-[(2R)-4-[2-[4-[2-(trifluoromethyl)benzoyl]-1H-pyrrol-2-yl]-3H-benzimidazol-5-yl]piperazin-2-yl]ethyl]benzoyl]-1H-pyrrol-2-yl]-3H-benzimidazol-5-yl]piperazin-1-yl]ethanone is sourced from PubChem (CID 177019635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).