N-[5-(8-acetyl-8-azabicyclo[3.2.1]octan-3-yl)-1-(3-hydroxypropyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide;N-[1-but-3-enyl-5-(1-methyl-2-oxopyrrolidin-3-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide;N-[1-[(2S)-2-fluoro-3-hydroxy-2-methylpropyl]-5-(2-oxocyclohexyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide

C76H77F10N11O8 — CID 157112631

IUPACN-[5-(8-acetyl-8-azabicyclo[3.2.1]octan-3-yl)-1-(3-hydroxypropyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide;N-[1-but-3-enyl-5-(1-methyl-2-oxopyrrolidin-3-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide;N-[1-[(2S)-2-fluoro-3-hydroxy-2-methylpropyl]-5-(2-oxocyclohexyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide
SMILESC=CCCn1c(NC(=O)c2cccc(C(F)(F)F)c2)nc2cc(C3CCN(C)C3=O)ccc21.CC(=O)N1C2CCC1CC(c1ccc3c(c1)nc(NC(=O)c1cccc(C(F)(F)F)c1)n3CCCO)C2.C[C@@](F)(CO)Cn1c(NC(=O)c2cccc(C(F)(F)F)c2)nc2cc(C3CCCCC3=O)ccc21
InChIInChI=1S/C27H29F3N4O3.C25H25F4N3O3.C24H23F3N4O2/c1-16(36)34-21-7-8-22(34)14-19(13-21)17-6-9-24-23(15-17)31-26(33(24)10-3-11-35)32-25(37)18-4-2-5-20(12-18)27(28,29)30;1-24(26,14-33)13-32-20-10-9-15(18-7-2-3-8-21(18)34)12-19(20)30-23(32)31-22(35)16-5-4-6-17(11-16)25(27,28)29;1-3-4-11-31-20-9-8-15(18-10-12-30(2)22(18)33)14-19(20)28-23(31)29-21(32)16-6-5-7-17(13-16)24(25,26)27/h2,4-6,9,12,15,19,21-22,35H,3,7-8,10-11,13-14H2,1H3,(H,31,32,37);4-6,9-12,18,33H,2-3,7-8,13-14H2,1H3,(H,30,31,35);3,5-9,13-14,18H,1,4,10-12H2,2H3,(H,28,29,32)/t;18?,24-;/m.0./s1
InChIKeyAHALNJBQFFCXOZ-YDEUUFMASA-N
MW1462.50 g/mol
LogP15.03
Rot. Bonds18

About N-[5-(8-acetyl-8-azabicyclo[3.2.1]octan-3-yl)-1-(3-hydroxypropyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide;N-[1-but-3-enyl-5-(1-methyl-2-oxopyrrolidin-3-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide;N-[1-[(2S)-2-fluoro-3-hydroxy-2-methylpropyl]-5-(2-oxocyclohexyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide

N-[5-(8-acetyl-8-azabicyclo[3.2.1]octan-3-yl)-1-(3-hydroxypropyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide;N-[1-but-3-enyl-5-(1-methyl-2-oxopyrrolidin-3-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide;N-[1-[(2S)-2-fluoro-3-hydroxy-2-methylpropyl]-5-(2-oxocyclohexyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide (PubChem CID 157112631) has the molecular formula C76H77F10N11O8 and a molecular weight of 1462.50 g/mol. Its IUPAC name is N-[5-(8-acetyl-8-azabicyclo[3.2.1]octan-3-yl)-1-(3-hydroxypropyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide;N-[1-but-3-enyl-5-(1-methyl-2-oxopyrrolidin-3-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide;N-[1-[(2S)-2-fluoro-3-hydroxy-2-methylpropyl]-5-(2-oxocyclohexyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[5-(8-acetyl-8-azabicyclo[3.2.1]octan-3-yl)-1-(3-hydroxypropyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide;N-[1-but-3-enyl-5-(1-methyl-2-oxopyrrolidin-3-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide;N-[1-[(2S)-2-fluoro-3-hydroxy-2-methylpropyl]-5-(2-oxocyclohexyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide
PubChem CID157112631
Molecular FormulaC76H77F10N11O8
Molecular Weight1462.50 g/mol
Exact Mass1461.58
IUPAC NameN-[5-(8-acetyl-8-azabicyclo[3.2.1]octan-3-yl)-1-(3-hydroxypropyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide;N-[1-but-3-enyl-5-(1-methyl-2-oxopyrrolidin-3-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide;N-[1-[(2S)-2-fluoro-3-hydroxy-2-methylpropyl]-5-(2-oxocyclohexyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide
SMILESC=CCCn1c(NC(=O)c2cccc(C(F)(F)F)c2)nc2cc(C3CCN(C)C3=O)ccc21.CC(=O)N1C2CCC1CC(c1ccc3c(c1)nc(NC(=O)c1cccc(C(F)(F)F)c1)n3CCCO)C2.C[C@@](F)(CO)Cn1c(NC(=O)c2cccc(C(F)(F)F)c2)nc2cc(C3CCCCC3=O)ccc21
InChIInChI=1S/C27H29F3N4O3.C25H25F4N3O3.C24H23F3N4O2/c1-16(36)34-21-7-8-22(34)14-19(13-21)17-6-9-24-23(15-17)31-26(33(24)10-3-11-35)32-25(37)18-4-2-5-20(12-18)27(28,29)30;1-24(26,14-33)13-32-20-10-9-15(18-7-2-3-8-21(18)34)12-19(20)30-23(32)31-22(35)16-5-4-6-17(11-16)25(27,28)29;1-3-4-11-31-20-9-8-15(18-10-12-30(2)22(18)33)14-19(20)28-23(31)29-21(32)16-6-5-7-17(13-16)24(25,26)27/h2,4-6,9,12,15,19,21-22,35H,3,7-8,10-11,13-14H2,1H3,(H,31,32,37);4-6,9-12,18,33H,2-3,7-8,13-14H2,1H3,(H,30,31,35);3,5-9,13-14,18H,1,4,10-12H2,2H3,(H,28,29,32)/t;18?,24-;/m.0./s1
InChIKeyAHALNJBQFFCXOZ-YDEUUFMASA-N
XLogP15.03
TPSA238.91 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds18
Heavy Atoms105
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001462.50
LogP ≤ 515.03
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze N-[5-(8-acetyl-8-azabicyclo[3.2.1]octan-3-yl)-1-(3-hydroxypropyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide;N-[1-but-3-enyl-5-(1-methyl-2-oxopyrrolidin-3-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide;N-[1-[(2S)-2-fluoro-3-hydroxy-2-methylpropyl]-5-(2-oxocyclohexyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide with MolForge

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Related Compounds

bis(N-[1-[3-(4-methylpiperazin-1-yl)propyl]-5-(trifluoromethyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide);hydrate
CID 88821868
N-[5-methyl-1-(1-prop-2-enoylpiperidin-3-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide;N-[5-methyl-1-[(3S)-1-prop-2-enoylpiperidin-3-yl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide
CID 118396001
CID 118396002
CID 118396002
3-(difluoromethyl)-N-[1-[(2S)-2-fluoro-3-hydroxy-2-methylpropyl]-5-[(3S)-1-methyl-2-oxopiperidin-3-yl]benzimidazol-2-yl]benzamide
CID 126689243
N-[1-(2,3-dihydroxypropyl)-5-(1-methyl-2-oxopyrrolidin-3-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide
CID 126689245
N-[1-(3-hydroxypropyl)-5-(1-methyl-2-oxopiperidin-3-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide
CID 126689247
N-[1-[(3S)-3,4-dihydroxybutyl]-5-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide
CID 126689250
N-[1-(3-hydroxypropyl)-5-[(3S)-1-methyl-2-oxopiperidin-3-yl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide
CID 126689252
3-(difluoromethyl)-N-[1-[(2S)-2-fluoro-3-hydroxy-2-methylpropyl]-5-[(3R)-1-methyl-2-oxopiperidin-3-yl]benzimidazol-2-yl]benzamide
CID 126689259
N-[1-[(3R)-3,4-dihydroxybutyl]-5-[(3R)-1-methyl-2-oxopyrrolidin-3-yl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide
CID 126689260
N-[5-[(3R)-1,3-dimethyl-2-oxopyrrolidin-3-yl]-1-(3-hydroxypropyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide
CID 126689263
3-(difluoromethyl)-N-[1-[(2R)-2-fluoro-3-hydroxy-2-methylpropyl]-5-(1-methyl-2-oxopiperidin-3-yl)benzimidazol-2-yl]benzamide
CID 126689264

Frequently Asked Questions

What is the IUPAC name of N-[5-(8-acetyl-8-azabicyclo[3.2.1]octan-3-yl)-1-(3-hydroxypropyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide;N-[1-but-3-enyl-5-(1-methyl-2-oxopyrrolidin-3-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide;N-[1-[(2S)-2-fluoro-3-hydroxy-2-methylpropyl]-5-(2-oxocyclohexyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[5-(8-acetyl-8-azabicyclo[3.2.1]octan-3-yl)-1-(3-hydroxypropyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide;N-[1-but-3-enyl-5-(1-methyl-2-oxopyrrolidin-3-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide;N-[1-[(2S)-2-fluoro-3-hydroxy-2-methylpropyl]-5-(2-oxocyclohexyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide (CID 157112631) is N-[5-(8-acetyl-8-azabicyclo[3.2.1]octan-3-yl)-1-(3-hydroxypropyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide;N-[1-but-3-enyl-5-(1-methyl-2-oxopyrrolidin-3-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide;N-[1-[(2S)-2-fluoro-3-hydroxy-2-methylpropyl]-5-(2-oxocyclohexyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[5-(8-acetyl-8-azabicyclo[3.2.1]octan-3-yl)-1-(3-hydroxypropyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide;N-[1-but-3-enyl-5-(1-methyl-2-oxopyrrolidin-3-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide;N-[1-[(2S)-2-fluoro-3-hydroxy-2-methylpropyl]-5-(2-oxocyclohexyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[5-(8-acetyl-8-azabicyclo[3.2.1]octan-3-yl)-1-(3-hydroxypropyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide;N-[1-but-3-enyl-5-(1-methyl-2-oxopyrrolidin-3-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide;N-[1-[(2S)-2-fluoro-3-hydroxy-2-methylpropyl]-5-(2-oxocyclohexyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide is C=CCCn1c(NC(=O)c2cccc(C(F)(F)F)c2)nc2cc(C3CCN(C)C3=O)ccc21.CC(=O)N1C2CCC1CC(c1ccc3c(c1)nc(NC(=O)c1cccc(C(F)(F)F)c1)n3CCCO)C2.C[C@@](F)(CO)Cn1c(NC(=O)c2cccc(C(F)(F)F)c2)nc2cc(C3CCCCC3=O)ccc21.
What is the InChIKey of N-[5-(8-acetyl-8-azabicyclo[3.2.1]octan-3-yl)-1-(3-hydroxypropyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide;N-[1-but-3-enyl-5-(1-methyl-2-oxopyrrolidin-3-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide;N-[1-[(2S)-2-fluoro-3-hydroxy-2-methylpropyl]-5-(2-oxocyclohexyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide?
The InChIKey is AHALNJBQFFCXOZ-YDEUUFMASA-N. The full InChI is InChI=1S/C27H29F3N4O3.C25H25F4N3O3.C24H23F3N4O2/c1-16(36)34-21-7-8-22(34)14-19(13-21)17-6-9-24-23(15-17)31-26(33(24)10-3-11-35)32-25(37)18-4-2-5-20(12-18)27(28,29)30;1-24(26,14-33)13-32-20-10-9-15(18-7-2-3-8-21(18)34)12-19(20)30-23(32)31-22(35)16-5-4-6-17(11-16)25(27,28)29;1-3-4-11-31-20-9-8-15(18-10-12-30(2)22(18)33)14-19(20)28-23(31)29-21(32)16-6-5-7-17(13-16)24(25,26)27/h2,4-6,9,12,15,19,21-22,35H,3,7-8,10-11,13-14H2,1H3,(H,31,32,37);4-6,9-12,18,33H,2-3,7-8,13-14H2,1H3,(H,30,31,35);3,5-9,13-14,18H,1,4,10-12H2,2H3,(H,28,29,32)/t;18?,24-;/m.0./s1.
What are the key properties of N-[5-(8-acetyl-8-azabicyclo[3.2.1]octan-3-yl)-1-(3-hydroxypropyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide;N-[1-but-3-enyl-5-(1-methyl-2-oxopyrrolidin-3-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide;N-[1-[(2S)-2-fluoro-3-hydroxy-2-methylpropyl]-5-(2-oxocyclohexyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide?
N-[5-(8-acetyl-8-azabicyclo[3.2.1]octan-3-yl)-1-(3-hydroxypropyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide;N-[1-but-3-enyl-5-(1-methyl-2-oxopyrrolidin-3-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide;N-[1-[(2S)-2-fluoro-3-hydroxy-2-methylpropyl]-5-(2-oxocyclohexyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide has a molecular weight of 1462.50 g/mol, XLogP of 15.03, 18 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(8-acetyl-8-azabicyclo[3.2.1]octan-3-yl)-1-(3-hydroxypropyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide;N-[1-but-3-enyl-5-(1-methyl-2-oxopyrrolidin-3-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide;N-[1-[(2S)-2-fluoro-3-hydroxy-2-methylpropyl]-5-(2-oxocyclohexyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 157112631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).