N-[(1S)-1-[5-[4-[4-[2-[(1S)-1-[(4,4-difluorocyclohexanecarbonyl)amino]-2,2-dimethylpropyl]-3-methylimidazol-4-yl]phenyl]phenyl]-1-methylimidazol-2-yl]-2,2-dimethylpropyl]-4-fluoro-4-methylcyclohexane-1-carboxamide

C45H59F3N6O2 — CID 118459877

IUPACN-[(1S)-1-[5-[4-[4-[2-[(1S)-1-[(4,4-difluorocyclohexanecarbonyl)amino]-2,2-dimethylpropyl]-3-methylimidazol-4-yl]phenyl]phenyl]-1-methylimidazol-2-yl]-2,2-dimethylpropyl]-4-fluoro-4-methylcyclohexane-1-carboxamide
SMILESCn1c(-c2ccc(-c3ccc(-c4cnc([C@@H](NC(=O)C5CCC(F)(F)CC5)C(C)(C)C)n4C)cc3)cc2)cnc1[C@@H](NC(=O)C1CCC(C)(F)CC1)C(C)(C)C
InChIInChI=1S/C45H59F3N6O2/c1-42(2,3)36(51-40(55)32-18-22-44(7,46)23-19-32)38-49-26-34(53(38)8)30-14-10-28(11-15-30)29-12-16-31(17-13-29)35-27-50-39(54(35)9)37(43(4,5)6)52-41(56)33-20-24-45(47,48)25-21-33/h10-17,26-27,32-33,36-37H,18-25H2,1-9H3,(H,51,55)(H,52,56)/t32?,36-,37-,44?/m1/s1
InChIKeyVZDQNPCWBKPZKT-UMTACXRHSA-N
MW773.00 g/mol
LogP10.31
Rot. Bonds9

About N-[(1S)-1-[5-[4-[4-[2-[(1S)-1-[(4,4-difluorocyclohexanecarbonyl)amino]-2,2-dimethylpropyl]-3-methylimidazol-4-yl]phenyl]phenyl]-1-methylimidazol-2-yl]-2,2-dimethylpropyl]-4-fluoro-4-methylcyclohexane-1-carboxamide

N-[(1S)-1-[5-[4-[4-[2-[(1S)-1-[(4,4-difluorocyclohexanecarbonyl)amino]-2,2-dimethylpropyl]-3-methylimidazol-4-yl]phenyl]phenyl]-1-methylimidazol-2-yl]-2,2-dimethylpropyl]-4-fluoro-4-methylcyclohexane-1-carboxamide (PubChem CID 118459877) has the molecular formula C45H59F3N6O2 and a molecular weight of 773.00 g/mol. Its IUPAC name is N-[(1S)-1-[5-[4-[4-[2-[(1S)-1-[(4,4-difluorocyclohexanecarbonyl)amino]-2,2-dimethylpropyl]-3-methylimidazol-4-yl]phenyl]phenyl]-1-methylimidazol-2-yl]-2,2-dimethylpropyl]-4-fluoro-4-methylcyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-[5-[4-[4-[2-[(1S)-1-[(4,4-difluorocyclohexanecarbonyl)amino]-2,2-dimethylpropyl]-3-methylimidazol-4-yl]phenyl]phenyl]-1-methylimidazol-2-yl]-2,2-dimethylpropyl]-4-fluoro-4-methylcyclohexane-1-carboxamide
PubChem CID118459877
Molecular FormulaC45H59F3N6O2
Molecular Weight773.00 g/mol
Exact Mass772.47
IUPAC NameN-[(1S)-1-[5-[4-[4-[2-[(1S)-1-[(4,4-difluorocyclohexanecarbonyl)amino]-2,2-dimethylpropyl]-3-methylimidazol-4-yl]phenyl]phenyl]-1-methylimidazol-2-yl]-2,2-dimethylpropyl]-4-fluoro-4-methylcyclohexane-1-carboxamide
SMILESCn1c(-c2ccc(-c3ccc(-c4cnc([C@@H](NC(=O)C5CCC(F)(F)CC5)C(C)(C)C)n4C)cc3)cc2)cnc1[C@@H](NC(=O)C1CCC(C)(F)CC1)C(C)(C)C
InChIInChI=1S/C45H59F3N6O2/c1-42(2,3)36(51-40(55)32-18-22-44(7,46)23-19-32)38-49-26-34(53(38)8)30-14-10-28(11-15-30)29-12-16-31(17-13-29)35-27-50-39(54(35)9)37(43(4,5)6)52-41(56)33-20-24-45(47,48)25-21-33/h10-17,26-27,32-33,36-37H,18-25H2,1-9H3,(H,51,55)(H,52,56)/t32?,36-,37-,44?/m1/s1
InChIKeyVZDQNPCWBKPZKT-UMTACXRHSA-N
XLogP10.31
TPSA93.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500773.00
LogP ≤ 510.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[(1S)-1-[5-[4-[4-[2-[(1S)-1-[(4,4-difluorocyclohexanecarbonyl)amino]-2,2-dimethylpropyl]-3-methylimidazol-4-yl]phenyl]phenyl]-1-methylimidazol-2-yl]-2,2-dimethylpropyl]-4-fluoro-4-methylcyclohexane-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[5-[4-[4-[2-[(1S)-1-[(4,4-difluorocyclohexanecarbonyl)amino]-2,2-dimethylpropyl]-3-methylimidazol-4-yl]phenyl]phenyl]-1-methylimidazol-2-yl]-2,2-dimethylpropyl]-4-fluoro-4-methylcyclohexane-1-carboxamide?
The IUPAC name of N-[(1S)-1-[5-[4-[4-[2-[(1S)-1-[(4,4-difluorocyclohexanecarbonyl)amino]-2,2-dimethylpropyl]-3-methylimidazol-4-yl]phenyl]phenyl]-1-methylimidazol-2-yl]-2,2-dimethylpropyl]-4-fluoro-4-methylcyclohexane-1-carboxamide (CID 118459877) is N-[(1S)-1-[5-[4-[4-[2-[(1S)-1-[(4,4-difluorocyclohexanecarbonyl)amino]-2,2-dimethylpropyl]-3-methylimidazol-4-yl]phenyl]phenyl]-1-methylimidazol-2-yl]-2,2-dimethylpropyl]-4-fluoro-4-methylcyclohexane-1-carboxamide.
What is the SMILES notation for N-[(1S)-1-[5-[4-[4-[2-[(1S)-1-[(4,4-difluorocyclohexanecarbonyl)amino]-2,2-dimethylpropyl]-3-methylimidazol-4-yl]phenyl]phenyl]-1-methylimidazol-2-yl]-2,2-dimethylpropyl]-4-fluoro-4-methylcyclohexane-1-carboxamide?
The canonical SMILES for N-[(1S)-1-[5-[4-[4-[2-[(1S)-1-[(4,4-difluorocyclohexanecarbonyl)amino]-2,2-dimethylpropyl]-3-methylimidazol-4-yl]phenyl]phenyl]-1-methylimidazol-2-yl]-2,2-dimethylpropyl]-4-fluoro-4-methylcyclohexane-1-carboxamide is Cn1c(-c2ccc(-c3ccc(-c4cnc([C@@H](NC(=O)C5CCC(F)(F)CC5)C(C)(C)C)n4C)cc3)cc2)cnc1[C@@H](NC(=O)C1CCC(C)(F)CC1)C(C)(C)C.
What is the InChIKey of N-[(1S)-1-[5-[4-[4-[2-[(1S)-1-[(4,4-difluorocyclohexanecarbonyl)amino]-2,2-dimethylpropyl]-3-methylimidazol-4-yl]phenyl]phenyl]-1-methylimidazol-2-yl]-2,2-dimethylpropyl]-4-fluoro-4-methylcyclohexane-1-carboxamide?
The InChIKey is VZDQNPCWBKPZKT-UMTACXRHSA-N. The full InChI is InChI=1S/C45H59F3N6O2/c1-42(2,3)36(51-40(55)32-18-22-44(7,46)23-19-32)38-49-26-34(53(38)8)30-14-10-28(11-15-30)29-12-16-31(17-13-29)35-27-50-39(54(35)9)37(43(4,5)6)52-41(56)33-20-24-45(47,48)25-21-33/h10-17,26-27,32-33,36-37H,18-25H2,1-9H3,(H,51,55)(H,52,56)/t32?,36-,37-,44?/m1/s1.
What are the key properties of N-[(1S)-1-[5-[4-[4-[2-[(1S)-1-[(4,4-difluorocyclohexanecarbonyl)amino]-2,2-dimethylpropyl]-3-methylimidazol-4-yl]phenyl]phenyl]-1-methylimidazol-2-yl]-2,2-dimethylpropyl]-4-fluoro-4-methylcyclohexane-1-carboxamide?
N-[(1S)-1-[5-[4-[4-[2-[(1S)-1-[(4,4-difluorocyclohexanecarbonyl)amino]-2,2-dimethylpropyl]-3-methylimidazol-4-yl]phenyl]phenyl]-1-methylimidazol-2-yl]-2,2-dimethylpropyl]-4-fluoro-4-methylcyclohexane-1-carboxamide has a molecular weight of 773.00 g/mol, XLogP of 10.31, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[5-[4-[4-[2-[(1S)-1-[(4,4-difluorocyclohexanecarbonyl)amino]-2,2-dimethylpropyl]-3-methylimidazol-4-yl]phenyl]phenyl]-1-methylimidazol-2-yl]-2,2-dimethylpropyl]-4-fluoro-4-methylcyclohexane-1-carboxamide is sourced from PubChem (CID 118459877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).