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

C76H82F6N8O6 — CID 161087148

IUPAC4-[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
InChIInChI=1S/C40H39F3N4O3.C36H43F3N4O3/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/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
InChIKeyUGRFFQZFNOSYBY-UHFFFAOYSA-N
MW1317.53 g/mol
LogP14.28
Rot. Bonds28

About 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-[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 161087148) has the molecular formula C76H82F6N8O6 and a molecular weight of 1317.53 g/mol. Its IUPAC name is 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-[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 CID161087148
Molecular FormulaC76H82F6N8O6
Molecular Weight1317.53 g/mol
Exact Mass1316.63
IUPAC Name4-[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
InChIInChI=1S/C40H39F3N4O3.C36H43F3N4O3/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/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
InChIKeyUGRFFQZFNOSYBY-UHFFFAOYSA-N
XLogP14.28
TPSA181.24 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds28
Heavy Atoms96
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001317.53
LogP ≤ 514.28
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 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-[1-[[(1S,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-5-phenylbenzimidazol-2-yl]anilino]propanoic acid;2,2,2-trifluoroacetic acid
CID 69738418
N-[(1S)-1-[7-[2-[(1S)-1-[(4,4-difluorocyclohexanecarbonyl)amino]-2,2-dimethylpropyl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]-2,2-dimethylpropyl]-4,4-difluorocyclohexane-1-carboxamide
CID 89694547
N-[(1S)-1-[7-[2-[(1S)-1-[(4,4-difluorocyclohexanecarbonyl)amino]-2,2-dimethylpropyl]-3H-benzo[e]benzimidazol-7-yl]-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl]-2,2-dimethylpropyl]-4,4-difluorocyclohexane-1-carboxamide
CID 89694564
N-[(1S)-1-[7-[4-[2-[(1S)-1-[(4,4-difluorocyclohexanecarbonyl)amino]-2,2-dimethylpropyl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]-2,2-dimethylpropyl]-4,4-difluorocyclohexane-1-carboxamide
CID 89694696
N-[(1S)-1-[6-[4-[2-[(1S)-1-[(4,4-difluorocyclohexanecarbonyl)amino]-2,2-dimethylpropyl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]-2,2-dimethylpropyl]-4,4-difluorocyclohexane-1-carboxamide
CID 89694703
N-[(1S)-1-[6-[6-[2-[(1S)-1-[(4,4-difluorocyclohexanecarbonyl)amino]-2,2-dimethylpropyl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]-2,2-dimethylpropyl]-4,4-difluorocyclohexane-1-carboxamide
CID 89694760
N-[(1S)-1-[6-[6-[2-[(1S)-1-[(4,4-difluorocyclohexanecarbonyl)amino]-2-methylpropyl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]-2-methylpropyl]-4,4-difluorocyclohexane-1-carboxamide
CID 89694800
(1S)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-1-[2-[2-(trifluoromethyl)benzimidazol-1-yl]ethylamino]nonane-3,7-dione
CID 89999954
methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[6-[9,9,10,10-tetrafluoro-7-[2-[(1R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]cyclopentyl]-3H-benzimidazol-5-yl]phenanthren-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate
CID 122609341
methyl N-[3-methyl-1-oxo-1-[2-[7-[2-[1-[[2-phenyl-2-(2,2,2-trifluoroethylamino)acetyl]-propylamino]ethyl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate
CID 123392981
N-[(1S)-1-[6-[(5R,11R)-11-[2-[(1S)-1-[(4,4-difluorocyclohexanecarbonyl)amino]-2,2-dimethylpropyl]-3H-benzimidazol-5-yl]-5-tricyclo[8.2.2.24,7]hexadecanyl]-1H-benzimidazol-2-yl]-2,2-dimethylpropyl]-4,4-difluorocyclohexane-1-carboxamide
CID 130278916
N-[1-[7-[4-[2-[(1S)-1-[(4,4-difluorocyclohexanecarbonyl)amino]-2,2-dimethylpropyl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]-2,2-dimethylpropyl]-4,4-difluorocyclohexane-1-carboxamide
CID 130457212

Frequently Asked Questions

What is the IUPAC name of 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-[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) is 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-[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-[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.
What is the InChIKey of 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 UGRFFQZFNOSYBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H39F3N4O3.C36H43F3N4O3/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/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.
What are the key properties of 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-[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 1317.53 g/mol, XLogP of 14.28, 28 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 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 161087148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).