cis-(1R,3S)-3-[2-(2-cyanophenyl)-5-propanoylbenzimidazol-1-yl]-N-phenylcyclohexane-1-carboxamide;bis(1-[6-fluoro-2-(2-fluorophenyl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one);1-[6-fluoro-2-(2-methylphenyl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one;1-(5-methylthiophen-2-yl)-2-[(1S,3R)-3-(5-pentanoyl-2-pyridin-2-ylbenzimidazol-1-yl)cyclohexyl]ethane-1,2-dione

C148H146F5N13O11S4 — CID 167557614

About cis-(1R,3S)-3-[2-(2-cyanophenyl)-5-propanoylbenzimidazol-1-yl]-N-phenylcyclohexane-1-carboxamide;bis(1-[6-fluoro-2-(2-fluorophenyl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one);1-[6-fluoro-2-(2-methylphenyl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one;1-(5-methylthiophen-2-yl)-2-[(1S,3R)-3-(5-pentanoyl-2-pyridin-2-ylbenzimidazol-1-yl)cyclohexyl]ethane-1,2-dione

cis-(1R,3S)-3-[2-(2-cyanophenyl)-5-propanoylbenzimidazol-1-yl]-N-phenylcyclohexane-1-carboxamide;bis(1-[6-fluoro-2-(2-fluorophenyl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one);1-[6-fluoro-2-(2-methylphenyl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one;1-(5-methylthiophen-2-yl)-2-[(1S,3R)-3-(5-pentanoyl-2-pyridin-2-ylbenzimidazol-1-yl)cyclohexyl]ethane-1,2-dione (PubChem CID 167557614) has the molecular formula C148H146F5N13O11S4 and a molecular weight of 2506.13 g/mol. Its IUPAC name is cis-(1R,3S)-3-[2-(2-cyanophenyl)-5-propanoylbenzimidazol-1-yl]-N-phenylcyclohexane-1-carboxamide;bis(1-[6-fluoro-2-(2-fluorophenyl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one);1-[6-fluoro-2-(2-methylphenyl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one;1-(5-methylthiophen-2-yl)-2-[(1S,3R)-3-(5-pentanoyl-2-pyridin-2-ylbenzimidazol-1-yl)cyclohexyl]ethane-1,2-dione.

Molecular Properties

• Compound Name: cis-(1R,3S)-3-[2-(2-cyanophenyl)-5-propanoylbenzimidazol-1-yl]-N-phenylcyclohexane-1-carboxamide;bis(1-[6-fluoro-2-(2-fluorophenyl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one);1-[6-fluoro-2-(2-methylphenyl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one;1-(5-methylthiophen-2-yl)-2-[(1S,3R)-3-(5-pentanoyl-2-pyridin-2-ylbenzimidazol-1-yl)cyclohexyl]ethane-1,2-dione
• PubChem CID: 167557614
• Molecular Formula: C148H146F5N13O11S4
• Molecular Weight: 2506.13 g/mol
• Exact Mass: 2504.01
• IUPAC Name: cis-(1R,3S)-3-[2-(2-cyanophenyl)-5-propanoylbenzimidazol-1-yl]-N-phenylcyclohexane-1-carboxamide;bis(1-[6-fluoro-2-(2-fluorophenyl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one);1-[6-fluoro-2-(2-methylphenyl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one;1-(5-methylthiophen-2-yl)-2-[(1S,3R)-3-(5-pentanoyl-2-pyridin-2-ylbenzimidazol-1-yl)cyclohexyl]ethane-1,2-dione
• SMILES: CCC(=O)c1cc2nc(-c3ccccc3C)n([C@H]3CCC[C@@H](CC(=O)c4ccc(C)s4)C3)c2cc1F.CCC(=O)c1cc2nc(-c3ccccc3F)n([C@H]3CCC[C@@H](CC(=O)c4ccc(C)s4)C3)c2cc1F.CCC(=O)c1cc2nc(-c3ccccc3F)n([C@H]3CCC[C@@H](CC(=O)c4ccc(C)s4)C3)c2cc1F.CCC(=O)c1ccc2c(c1)nc(-c1ccccc1C#N)n2[C@H]1CCC[C@@H](C(=O)Nc2ccccc2)C1.CCCCC(=O)c1ccc2c(c1)nc(-c1ccccn1)n2[C@@H]1CCC[C@H](C(=O)C(=O)c2ccc(C)s2)C1
• InChI: InChI=1S/C30H31FN2O2S.C30H28N4O2.C30H31N3O3S.2C29H28F2N2O2S/c1-4-27(34)23-16-25-26(17-24(23)31)33(30(32-25)22-11-6-5-8-18(22)2)21-10-7-9-20(14-21)15-28(35)29-13-12-19(3)36-29;1-2-28(35)20-15-16-27-26(18-20)33-29(25-14-7-6-9-22(25)19-31)34(27)24-13-8-10-21(17-24)30(36)32-23-11-4-3-5-12-23;1-3-4-11-26(34)20-13-14-25-24(18-20)32-30(23-10-5-6-16-31-23)33(25)22-9-7-8-21(17-22)28(35)29(36)27-15-12-19(2)37-27;2*1-3-26(34)21-15-24-25(16-23(21)31)33(29(32-24)20-9-4-5-10-22(20)30)19-8-6-7-18(13-19)14-27(35)28-12-11-17(2)36-28/h5-6,8,11-13,16-17,20-21H,4,7,9-10,14-15H2,1-3H3;3-7,9,11-12,14-16,18,21,24H,2,8,10,13,17H2,1H3,(H,32,36);5-6,10,12-16,18,21-22H,3-4,7-9,11,17H2,1-2H3;2*4-5,9-12,15-16,18-19H,3,6-8,13-14H2,1-2H3/t20-,21+;21-,24+;21-,22+;2*18-,19+/m11011/s1
• InChIKey: DFGPUJRJXIJQCB-SAJJCYITSA-N
• XLogP: 37.58
• TPSA: 325.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 27
• Rotatable Bonds: 36
• Heavy Atoms: 181
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2506.13
LogP ≤ 5	37.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of cis-(1R,3S)-3-[2-(2-cyanophenyl)-5-propanoylbenzimidazol-1-yl]-N-phenylcyclohexane-1-carboxamide;bis(1-[6-fluoro-2-(2-fluorophenyl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one);1-[6-fluoro-2-(2-methylphenyl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one;1-(5-methylthiophen-2-yl)-2-[(1S,3R)-3-(5-pentanoyl-2-pyridin-2-ylbenzimidazol-1-yl)cyclohexyl]ethane-1,2-dione?

The IUPAC name of cis-(1R,3S)-3-[2-(2-cyanophenyl)-5-propanoylbenzimidazol-1-yl]-N-phenylcyclohexane-1-carboxamide;bis(1-[6-fluoro-2-(2-fluorophenyl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one);1-[6-fluoro-2-(2-methylphenyl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one;1-(5-methylthiophen-2-yl)-2-[(1S,3R)-3-(5-pentanoyl-2-pyridin-2-ylbenzimidazol-1-yl)cyclohexyl]ethane-1,2-dione (CID 167557614) is cis-(1R,3S)-3-[2-(2-cyanophenyl)-5-propanoylbenzimidazol-1-yl]-N-phenylcyclohexane-1-carboxamide;bis(1-[6-fluoro-2-(2-fluorophenyl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one);1-[6-fluoro-2-(2-methylphenyl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one;1-(5-methylthiophen-2-yl)-2-[(1S,3R)-3-(5-pentanoyl-2-pyridin-2-ylbenzimidazol-1-yl)cyclohexyl]ethane-1,2-dione.

What is the SMILES notation for cis-(1R,3S)-3-[2-(2-cyanophenyl)-5-propanoylbenzimidazol-1-yl]-N-phenylcyclohexane-1-carboxamide;bis(1-[6-fluoro-2-(2-fluorophenyl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one);1-[6-fluoro-2-(2-methylphenyl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one;1-(5-methylthiophen-2-yl)-2-[(1S,3R)-3-(5-pentanoyl-2-pyridin-2-ylbenzimidazol-1-yl)cyclohexyl]ethane-1,2-dione?

The canonical SMILES for cis-(1R,3S)-3-[2-(2-cyanophenyl)-5-propanoylbenzimidazol-1-yl]-N-phenylcyclohexane-1-carboxamide;bis(1-[6-fluoro-2-(2-fluorophenyl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one);1-[6-fluoro-2-(2-methylphenyl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one;1-(5-methylthiophen-2-yl)-2-[(1S,3R)-3-(5-pentanoyl-2-pyridin-2-ylbenzimidazol-1-yl)cyclohexyl]ethane-1,2-dione is CCC(=O)c1cc2nc(-c3ccccc3C)n([C@H]3CCC[C@@H](CC(=O)c4ccc(C)s4)C3)c2cc1F.CCC(=O)c1cc2nc(-c3ccccc3F)n([C@H]3CCC[C@@H](CC(=O)c4ccc(C)s4)C3)c2cc1F.CCC(=O)c1cc2nc(-c3ccccc3F)n([C@H]3CCC[C@@H](CC(=O)c4ccc(C)s4)C3)c2cc1F.CCC(=O)c1ccc2c(c1)nc(-c1ccccc1C#N)n2[C@H]1CCC[C@@H](C(=O)Nc2ccccc2)C1.CCCCC(=O)c1ccc2c(c1)nc(-c1ccccn1)n2[C@@H]1CCC[C@H](C(=O)C(=O)c2ccc(C)s2)C1.

What is the InChIKey of cis-(1R,3S)-3-[2-(2-cyanophenyl)-5-propanoylbenzimidazol-1-yl]-N-phenylcyclohexane-1-carboxamide;bis(1-[6-fluoro-2-(2-fluorophenyl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one);1-[6-fluoro-2-(2-methylphenyl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one;1-(5-methylthiophen-2-yl)-2-[(1S,3R)-3-(5-pentanoyl-2-pyridin-2-ylbenzimidazol-1-yl)cyclohexyl]ethane-1,2-dione?

The InChIKey is DFGPUJRJXIJQCB-SAJJCYITSA-N. The full InChI is InChI=1S/C30H31FN2O2S.C30H28N4O2.C30H31N3O3S.2C29H28F2N2O2S/c1-4-27(34)23-16-25-26(17-24(23)31)33(30(32-25)22-11-6-5-8-18(22)2)21-10-7-9-20(14-21)15-28(35)29-13-12-19(3)36-29;1-2-28(35)20-15-16-27-26(18-20)33-29(25-14-7-6-9-22(25)19-31)34(27)24-13-8-10-21(17-24)30(36)32-23-11-4-3-5-12-23;1-3-4-11-26(34)20-13-14-25-24(18-20)32-30(23-10-5-6-16-31-23)33(25)22-9-7-8-21(17-22)28(35)29(36)27-15-12-19(2)37-27;2*1-3-26(34)21-15-24-25(16-23(21)31)33(29(32-24)20-9-4-5-10-22(20)30)19-8-6-7-18(13-19)14-27(35)28-12-11-17(2)36-28/h5-6,8,11-13,16-17,20-21H,4,7,9-10,14-15H2,1-3H3;3-7,9,11-12,14-16,18,21,24H,2,8,10,13,17H2,1H3,(H,32,36);5-6,10,12-16,18,21-22H,3-4,7-9,11,17H2,1-2H3;2*4-5,9-12,15-16,18-19H,3,6-8,13-14H2,1-2H3/t20-,21+;21-,24+;21-,22+;2*18-,19+/m11011/s1.

What are the key properties of cis-(1R,3S)-3-[2-(2-cyanophenyl)-5-propanoylbenzimidazol-1-yl]-N-phenylcyclohexane-1-carboxamide;bis(1-[6-fluoro-2-(2-fluorophenyl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one);1-[6-fluoro-2-(2-methylphenyl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one;1-(5-methylthiophen-2-yl)-2-[(1S,3R)-3-(5-pentanoyl-2-pyridin-2-ylbenzimidazol-1-yl)cyclohexyl]ethane-1,2-dione?

cis-(1R,3S)-3-[2-(2-cyanophenyl)-5-propanoylbenzimidazol-1-yl]-N-phenylcyclohexane-1-carboxamide;bis(1-[6-fluoro-2-(2-fluorophenyl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one);1-[6-fluoro-2-(2-methylphenyl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one;1-(5-methylthiophen-2-yl)-2-[(1S,3R)-3-(5-pentanoyl-2-pyridin-2-ylbenzimidazol-1-yl)cyclohexyl]ethane-1,2-dione has a molecular weight of 2506.13 g/mol, XLogP of 37.58, 36 rotatable bonds, 1 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for cis-(1R,3S)-3-[2-(2-cyanophenyl)-5-propanoylbenzimidazol-1-yl]-N-phenylcyclohexane-1-carboxamide;bis(1-[6-fluoro-2-(2-fluorophenyl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one);1-[6-fluoro-2-(2-methylphenyl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one;1-(5-methylthiophen-2-yl)-2-[(1S,3R)-3-(5-pentanoyl-2-pyridin-2-ylbenzimidazol-1-yl)cyclohexyl]ethane-1,2-dione is sourced from PubChem (CID 167557614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).