4-amino-4-[2-[4-(dipropylamino)phenyl]-1-[2-[4-(hydroxymethyl)phenyl]ethyl]benzimidazol-5-yl]butan-2-one;4-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-[[4-(trifluoromethyl)phenyl]methyl]benzimidazol-5-yl]-4-(cyclohexylmethylamino)butan-2-one;4-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-[[4-(trifluoromethyl)phenyl]methyl]benzimidazol-5-yl]-4-(naphthalen-1-ylmethylamino)butan-2-one

C108H122F6N12O8 — CID 159344286

IUPAC4-amino-4-[2-[4-(dipropylamino)phenyl]-1-[2-[4-(hydroxymethyl)phenyl]ethyl]benzimidazol-5-yl]butan-2-one;4-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-[[4-(trifluoromethyl)phenyl]methyl]benzimidazol-5-yl]-4-(cyclohexylmethylamino)butan-2-one;4-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-[[4-(trifluoromethyl)phenyl]methyl]benzimidazol-5-yl]-4-(naphthalen-1-ylmethylamino)butan-2-one
SMILESCC(=O)CC(NCC1CCCCC1)c1ccc2c(c1)nc(-c1ccc(N(CCO)CCO)cc1)n2Cc1ccc(C(F)(F)F)cc1.CC(=O)CC(NCc1cccc2ccccc12)c1ccc2c(c1)nc(-c1ccc(N(CCO)CCO)cc1)n2Cc1ccc(C(F)(F)F)cc1.CCCN(CCC)c1ccc(-c2nc3cc(C(N)CC(C)=O)ccc3n2CCc2ccc(CO)cc2)cc1
InChIInChI=1S/C40H39F3N4O3.C36H43F3N4O3.C32H40N4O2/c1-27(50)23-36(44-25-32-7-4-6-29-5-2-3-8-35(29)32)31-13-18-38-37(24-31)45-39(30-11-16-34(17-12-30)46(19-21-48)20-22-49)47(38)26-28-9-14-33(15-10-28)40(41,42)43;1-25(46)21-32(40-23-26-5-3-2-4-6-26)29-11-16-34-33(22-29)41-35(28-9-14-31(15-10-28)42(17-19-44)18-20-45)43(34)24-27-7-12-30(13-8-27)36(37,38)39;1-4-17-35(18-5-2)28-13-10-26(11-14-28)32-34-30-21-27(29(33)20-23(3)38)12-15-31(30)36(32)19-16-24-6-8-25(22-37)9-7-24/h2-18,24,36,44,48-49H,19-23,25-26H2,1H3;7-16,22,26,32,40,44-45H,2-6,17-21,23-24H2,1H3;6-15,21,29,37H,4-5,16-20,22,33H2,1-3H3
InChIKeyLGNFXFPZQKXJLP-UHFFFAOYSA-N
MW1830.23 g/mol
LogP20.32
Rot. Bonds41

About 4-amino-4-[2-[4-(dipropylamino)phenyl]-1-[2-[4-(hydroxymethyl)phenyl]ethyl]benzimidazol-5-yl]butan-2-one;4-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-[[4-(trifluoromethyl)phenyl]methyl]benzimidazol-5-yl]-4-(cyclohexylmethylamino)butan-2-one;4-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-[[4-(trifluoromethyl)phenyl]methyl]benzimidazol-5-yl]-4-(naphthalen-1-ylmethylamino)butan-2-one

4-amino-4-[2-[4-(dipropylamino)phenyl]-1-[2-[4-(hydroxymethyl)phenyl]ethyl]benzimidazol-5-yl]butan-2-one;4-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-[[4-(trifluoromethyl)phenyl]methyl]benzimidazol-5-yl]-4-(cyclohexylmethylamino)butan-2-one;4-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-[[4-(trifluoromethyl)phenyl]methyl]benzimidazol-5-yl]-4-(naphthalen-1-ylmethylamino)butan-2-one (PubChem CID 159344286) has the molecular formula C108H122F6N12O8 and a molecular weight of 1830.23 g/mol. Its IUPAC name is 4-amino-4-[2-[4-(dipropylamino)phenyl]-1-[2-[4-(hydroxymethyl)phenyl]ethyl]benzimidazol-5-yl]butan-2-one;4-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-[[4-(trifluoromethyl)phenyl]methyl]benzimidazol-5-yl]-4-(cyclohexylmethylamino)butan-2-one;4-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-[[4-(trifluoromethyl)phenyl]methyl]benzimidazol-5-yl]-4-(naphthalen-1-ylmethylamino)butan-2-one.

Molecular Properties

Compound Name4-amino-4-[2-[4-(dipropylamino)phenyl]-1-[2-[4-(hydroxymethyl)phenyl]ethyl]benzimidazol-5-yl]butan-2-one;4-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-[[4-(trifluoromethyl)phenyl]methyl]benzimidazol-5-yl]-4-(cyclohexylmethylamino)butan-2-one;4-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-[[4-(trifluoromethyl)phenyl]methyl]benzimidazol-5-yl]-4-(naphthalen-1-ylmethylamino)butan-2-one
PubChem CID159344286
Molecular FormulaC108H122F6N12O8
Molecular Weight1830.23 g/mol
Exact Mass1828.94
IUPAC Name4-amino-4-[2-[4-(dipropylamino)phenyl]-1-[2-[4-(hydroxymethyl)phenyl]ethyl]benzimidazol-5-yl]butan-2-one;4-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-[[4-(trifluoromethyl)phenyl]methyl]benzimidazol-5-yl]-4-(cyclohexylmethylamino)butan-2-one;4-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-[[4-(trifluoromethyl)phenyl]methyl]benzimidazol-5-yl]-4-(naphthalen-1-ylmethylamino)butan-2-one
SMILESCC(=O)CC(NCC1CCCCC1)c1ccc2c(c1)nc(-c1ccc(N(CCO)CCO)cc1)n2Cc1ccc(C(F)(F)F)cc1.CC(=O)CC(NCc1cccc2ccccc12)c1ccc2c(c1)nc(-c1ccc(N(CCO)CCO)cc1)n2Cc1ccc(C(F)(F)F)cc1.CCCN(CCC)c1ccc(-c2nc3cc(C(N)CC(C)=O)ccc3n2CCc2ccc(CO)cc2)cc1
InChIInChI=1S/C40H39F3N4O3.C36H43F3N4O3.C32H40N4O2/c1-27(50)23-36(44-25-32-7-4-6-29-5-2-3-8-35(29)32)31-13-18-38-37(24-31)45-39(30-11-16-34(17-12-30)46(19-21-48)20-22-49)47(38)26-28-9-14-33(15-10-28)40(41,42)43;1-25(46)21-32(40-23-26-5-3-2-4-6-26)29-11-16-34-33(22-29)41-35(28-9-14-31(15-10-28)42(17-19-44)18-20-45)43(34)24-27-7-12-30(13-8-27)36(37,38)39;1-4-17-35(18-5-2)28-13-10-26(11-14-28)32-34-30-21-27(29(33)20-23(3)38)12-15-31(30)36(32)19-16-24-6-8-25(22-37)9-7-24/h2-18,24,36,44,48-49H,19-23,25-26H2,1H3;7-16,22,26,32,40,44-45H,2-6,17-21,23-24H2,1H3;6-15,21,29,37H,4-5,16-20,22,33H2,1-3H3
InChIKeyLGNFXFPZQKXJLP-UHFFFAOYSA-N
XLogP20.32
TPSA265.62 Ų
H-Bond Donors8
H-Bond Acceptors20
Rotatable Bonds41
Heavy Atoms134
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001830.23
LogP ≤ 520.32
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'}

Analyze 4-amino-4-[2-[4-(dipropylamino)phenyl]-1-[2-[4-(hydroxymethyl)phenyl]ethyl]benzimidazol-5-yl]butan-2-one;4-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-[[4-(trifluoromethyl)phenyl]methyl]benzimidazol-5-yl]-4-(cyclohexylmethylamino)butan-2-one;4-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-[[4-(trifluoromethyl)phenyl]methyl]benzimidazol-5-yl]-4-(naphthalen-1-ylmethylamino)butan-2-one with MolForge

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Related Compounds

3-[2-[4-[Bis(2-hydroxyethyl)amino]phenyl]-1-[[4-(trifluoromethyl)phenyl]methyl]benzimidazol-5-yl]-3-(naphthalen-1-ylmethylamino)propanamide
CID 131987018
4-amino-4-[2-[4-(dipropylamino)phenyl]-1-[2-[4-(hydroxymethyl)phenyl]ethyl]benzimidazol-5-yl]butan-2-one;4-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-[[4-(trifluoromethyl)phenyl]methyl]benzimidazol-5-yl]-4-(1H-indazol-5-ylmethylamino)butan-2-one
CID 157459106
N-[2-[6-(trifluoromethyl)-2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1H-benzimidazol-5-yl]phenyl]acetamide;1-[2-[6-(trifluoromethyl)-2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1H-benzimidazol-5-yl]phenyl]ethanone;[2-[6-(trifluoromethyl)-2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1H-benzimidazol-5-yl]phenyl]methanol
CID 159379557
4-[2-[4-[Bis(2-hydroxyethyl)amino]phenyl]-1-[[4-(trifluoromethyl)phenyl]methyl]benzimidazol-5-yl]-4-(cyclohexylmethylamino)butan-2-one;4-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-[[4-(trifluoromethyl)phenyl]methyl]benzimidazol-5-yl]-4-(naphthalen-1-ylmethylamino)butan-2-one
CID 161087148
N,N-dimethyl-1-[2-[2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]methanamine;2-[2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-3H-benzimidazol-5-yl]benzaldehyde;2-[2-[2-[(E)-2-[2-(trifluoromethyl)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]propan-2-ol
CID 162112147
4-[2-[4-[Bis(2-hydroxyethyl)amino]phenyl]-1-[[4-(trifluoromethyl)phenyl]methyl]benzimidazol-5-yl]-4-(naphthalen-1-ylmethylamino)butan-2-one
CID 159344288
2-Aminoethanol;2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid
CID 24823812
methyl N-[(2S)-1-[(2S)-2-[7-[2-[(2S)-1-[(2R)-2-hydroxy-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 57816616
methyl N-[2-hydroxy-2-[2-[6-[7-[2-[1-[2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-phenylethyl]carbamate
CID 123792187
methyl N-[(1R)-2-hydroxy-2-[(2S)-2-[6-[6-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-phenylethyl]carbamate
CID 131967288
(2R)-2-(dimethylamino)-1-[(2S)-2-[6-[6-[2-[(2S)-1-[(2R)-2-(dimethylamino)-1-hydroxy-2-phenylethyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone
CID 131967568
methyl N-[(2S)-1-[but-3-ynyl-[(1S)-1-[7-[2-[(2S)-1-[(2R)-2-hydroxy-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 143849181

Frequently Asked Questions

What is the IUPAC name of 4-amino-4-[2-[4-(dipropylamino)phenyl]-1-[2-[4-(hydroxymethyl)phenyl]ethyl]benzimidazol-5-yl]butan-2-one;4-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-[[4-(trifluoromethyl)phenyl]methyl]benzimidazol-5-yl]-4-(cyclohexylmethylamino)butan-2-one;4-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-[[4-(trifluoromethyl)phenyl]methyl]benzimidazol-5-yl]-4-(naphthalen-1-ylmethylamino)butan-2-one?
The IUPAC name of 4-amino-4-[2-[4-(dipropylamino)phenyl]-1-[2-[4-(hydroxymethyl)phenyl]ethyl]benzimidazol-5-yl]butan-2-one;4-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-[[4-(trifluoromethyl)phenyl]methyl]benzimidazol-5-yl]-4-(cyclohexylmethylamino)butan-2-one;4-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-[[4-(trifluoromethyl)phenyl]methyl]benzimidazol-5-yl]-4-(naphthalen-1-ylmethylamino)butan-2-one (CID 159344286) is 4-amino-4-[2-[4-(dipropylamino)phenyl]-1-[2-[4-(hydroxymethyl)phenyl]ethyl]benzimidazol-5-yl]butan-2-one;4-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-[[4-(trifluoromethyl)phenyl]methyl]benzimidazol-5-yl]-4-(cyclohexylmethylamino)butan-2-one;4-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-[[4-(trifluoromethyl)phenyl]methyl]benzimidazol-5-yl]-4-(naphthalen-1-ylmethylamino)butan-2-one.
What is the SMILES notation for 4-amino-4-[2-[4-(dipropylamino)phenyl]-1-[2-[4-(hydroxymethyl)phenyl]ethyl]benzimidazol-5-yl]butan-2-one;4-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-[[4-(trifluoromethyl)phenyl]methyl]benzimidazol-5-yl]-4-(cyclohexylmethylamino)butan-2-one;4-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-[[4-(trifluoromethyl)phenyl]methyl]benzimidazol-5-yl]-4-(naphthalen-1-ylmethylamino)butan-2-one?
The canonical SMILES for 4-amino-4-[2-[4-(dipropylamino)phenyl]-1-[2-[4-(hydroxymethyl)phenyl]ethyl]benzimidazol-5-yl]butan-2-one;4-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-[[4-(trifluoromethyl)phenyl]methyl]benzimidazol-5-yl]-4-(cyclohexylmethylamino)butan-2-one;4-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-[[4-(trifluoromethyl)phenyl]methyl]benzimidazol-5-yl]-4-(naphthalen-1-ylmethylamino)butan-2-one is CC(=O)CC(NCC1CCCCC1)c1ccc2c(c1)nc(-c1ccc(N(CCO)CCO)cc1)n2Cc1ccc(C(F)(F)F)cc1.CC(=O)CC(NCc1cccc2ccccc12)c1ccc2c(c1)nc(-c1ccc(N(CCO)CCO)cc1)n2Cc1ccc(C(F)(F)F)cc1.CCCN(CCC)c1ccc(-c2nc3cc(C(N)CC(C)=O)ccc3n2CCc2ccc(CO)cc2)cc1.
What is the InChIKey of 4-amino-4-[2-[4-(dipropylamino)phenyl]-1-[2-[4-(hydroxymethyl)phenyl]ethyl]benzimidazol-5-yl]butan-2-one;4-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-[[4-(trifluoromethyl)phenyl]methyl]benzimidazol-5-yl]-4-(cyclohexylmethylamino)butan-2-one;4-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-[[4-(trifluoromethyl)phenyl]methyl]benzimidazol-5-yl]-4-(naphthalen-1-ylmethylamino)butan-2-one?
The InChIKey is LGNFXFPZQKXJLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H39F3N4O3.C36H43F3N4O3.C32H40N4O2/c1-27(50)23-36(44-25-32-7-4-6-29-5-2-3-8-35(29)32)31-13-18-38-37(24-31)45-39(30-11-16-34(17-12-30)46(19-21-48)20-22-49)47(38)26-28-9-14-33(15-10-28)40(41,42)43;1-25(46)21-32(40-23-26-5-3-2-4-6-26)29-11-16-34-33(22-29)41-35(28-9-14-31(15-10-28)42(17-19-44)18-20-45)43(34)24-27-7-12-30(13-8-27)36(37,38)39;1-4-17-35(18-5-2)28-13-10-26(11-14-28)32-34-30-21-27(29(33)20-23(3)38)12-15-31(30)36(32)19-16-24-6-8-25(22-37)9-7-24/h2-18,24,36,44,48-49H,19-23,25-26H2,1H3;7-16,22,26,32,40,44-45H,2-6,17-21,23-24H2,1H3;6-15,21,29,37H,4-5,16-20,22,33H2,1-3H3.
What are the key properties of 4-amino-4-[2-[4-(dipropylamino)phenyl]-1-[2-[4-(hydroxymethyl)phenyl]ethyl]benzimidazol-5-yl]butan-2-one;4-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-[[4-(trifluoromethyl)phenyl]methyl]benzimidazol-5-yl]-4-(cyclohexylmethylamino)butan-2-one;4-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-[[4-(trifluoromethyl)phenyl]methyl]benzimidazol-5-yl]-4-(naphthalen-1-ylmethylamino)butan-2-one?
4-amino-4-[2-[4-(dipropylamino)phenyl]-1-[2-[4-(hydroxymethyl)phenyl]ethyl]benzimidazol-5-yl]butan-2-one;4-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-[[4-(trifluoromethyl)phenyl]methyl]benzimidazol-5-yl]-4-(cyclohexylmethylamino)butan-2-one;4-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-[[4-(trifluoromethyl)phenyl]methyl]benzimidazol-5-yl]-4-(naphthalen-1-ylmethylamino)butan-2-one has a molecular weight of 1830.23 g/mol, XLogP of 20.32, 41 rotatable bonds, 8 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-4-[2-[4-(dipropylamino)phenyl]-1-[2-[4-(hydroxymethyl)phenyl]ethyl]benzimidazol-5-yl]butan-2-one;4-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-[[4-(trifluoromethyl)phenyl]methyl]benzimidazol-5-yl]-4-(cyclohexylmethylamino)butan-2-one;4-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-[[4-(trifluoromethyl)phenyl]methyl]benzimidazol-5-yl]-4-(naphthalen-1-ylmethylamino)butan-2-one is sourced from PubChem (CID 159344286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).