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

C44H52F4N6O2 — CID 130457212

IUPACN-[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
SMILESCC(C)(C)C(NC(=O)C1CCC(F)(F)CC1)c1nc2c(ccc3cc(-c4ccc(-c5cnc([C@@H](NC(=O)C6CCC(F)(F)CC6)C(C)(C)C)[nH]5)cc4)ccc32)[nH]1
InChIInChI=1S/C44H52F4N6O2/c1-41(2,3)35(53-39(55)27-15-19-43(45,46)20-16-27)37-49-24-33(51-37)26-9-7-25(8-10-26)29-11-13-31-30(23-29)12-14-32-34(31)52-38(50-32)36(42(4,5)6)54-40(56)28-17-21-44(47,48)22-18-28/h7-14,23-24,27-28,35-36H,15-22H2,1-6H3,(H,49,51)(H,50,52)(H,53,55)(H,54,56)/t35-,36?/m1/s1
InChIKeyICYXHAHPOMEFHR-RERZGLEZSA-N
MW772.93 g/mol
LogP10.83
Rot. Bonds8

About 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

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 (PubChem CID 130457212) has the molecular formula C44H52F4N6O2 and a molecular weight of 772.93 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID130457212
Molecular FormulaC44H52F4N6O2
Molecular Weight772.93 g/mol
Exact Mass772.41
IUPAC NameN-[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
SMILESCC(C)(C)C(NC(=O)C1CCC(F)(F)CC1)c1nc2c(ccc3cc(-c4ccc(-c5cnc([C@@H](NC(=O)C6CCC(F)(F)CC6)C(C)(C)C)[nH]5)cc4)ccc32)[nH]1
InChIInChI=1S/C44H52F4N6O2/c1-41(2,3)35(53-39(55)27-15-19-43(45,46)20-16-27)37-49-24-33(51-37)26-9-7-25(8-10-26)29-11-13-31-30(23-29)12-14-32-34(31)52-38(50-32)36(42(4,5)6)54-40(56)28-17-21-44(47,48)22-18-28/h7-14,23-24,27-28,35-36H,15-22H2,1-6H3,(H,49,51)(H,50,52)(H,53,55)(H,54,56)/t35-,36?/m1/s1
InChIKeyICYXHAHPOMEFHR-RERZGLEZSA-N
XLogP10.83
TPSA115.56 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500772.93
LogP ≤ 510.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)C(NC(=O)C1CCC(F)(F)CC1)c1nc2c(ccc3cc(-c4ccc(-c5cnc([C@@H](NC(=O)C6CCC(F)(F)CC6)C(C)(C)C)[nH]5)cc4)ccc32)[nH]1.
What is the InChIKey of 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?
The InChIKey is ICYXHAHPOMEFHR-RERZGLEZSA-N. The full InChI is InChI=1S/C44H52F4N6O2/c1-41(2,3)35(53-39(55)27-15-19-43(45,46)20-16-27)37-49-24-33(51-37)26-9-7-25(8-10-26)29-11-13-31-30(23-29)12-14-32-34(31)52-38(50-32)36(42(4,5)6)54-40(56)28-17-21-44(47,48)22-18-28/h7-14,23-24,27-28,35-36H,15-22H2,1-6H3,(H,49,51)(H,50,52)(H,53,55)(H,54,56)/t35-,36?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 772.93 g/mol, XLogP of 10.83, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 130457212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).