N-[(1S)-1-[5-[2-[6-[2-[1-[(4,4-difluorocyclohexanecarbonyl)amino]-2,2-dimethylpropyl]-1H-imidazol-5-yl]naphthalen-2-yl]ethynyl]-1H-imidazol-2-yl]-2,2-dimethylpropyl]-4,4-difluorocyclohexane-1-carboxamide

C42H50F4N6O2 — CID 121478221

IUPACN-[(1S)-1-[5-[2-[6-[2-[1-[(4,4-difluorocyclohexanecarbonyl)amino]-2,2-dimethylpropyl]-1H-imidazol-5-yl]naphthalen-2-yl]ethynyl]-1H-imidazol-2-yl]-2,2-dimethylpropyl]-4,4-difluorocyclohexane-1-carboxamide
SMILESCC(C)(C)C(NC(=O)C1CCC(F)(F)CC1)c1ncc(-c2ccc3cc(C#Cc4cnc([C@@H](NC(=O)C5CCC(F)(F)CC5)C(C)(C)C)[nH]4)ccc3c2)[nH]1
InChIInChI=1S/C42H50F4N6O2/c1-39(2,3)33(51-37(53)26-13-17-41(43,44)18-14-26)35-47-23-31(49-35)12-8-25-7-9-29-22-30(11-10-28(29)21-25)32-24-48-36(50-32)34(40(4,5)6)52-38(54)27-15-19-42(45,46)20-16-27/h7,9-11,21-24,26-27,33-34H,13-20H2,1-6H3,(H,47,49)(H,48,50)(H,51,53)(H,52,54)/t33-,34?/m1/s1
InChIKeyLRVBTQYCLJMDAQ-BONSOQDYSA-N
MW746.89 g/mol
LogP9.41
Rot. Bonds7

About N-[(1S)-1-[5-[2-[6-[2-[1-[(4,4-difluorocyclohexanecarbonyl)amino]-2,2-dimethylpropyl]-1H-imidazol-5-yl]naphthalen-2-yl]ethynyl]-1H-imidazol-2-yl]-2,2-dimethylpropyl]-4,4-difluorocyclohexane-1-carboxamide

N-[(1S)-1-[5-[2-[6-[2-[1-[(4,4-difluorocyclohexanecarbonyl)amino]-2,2-dimethylpropyl]-1H-imidazol-5-yl]naphthalen-2-yl]ethynyl]-1H-imidazol-2-yl]-2,2-dimethylpropyl]-4,4-difluorocyclohexane-1-carboxamide (PubChem CID 121478221) has the molecular formula C42H50F4N6O2 and a molecular weight of 746.89 g/mol. Its IUPAC name is N-[(1S)-1-[5-[2-[6-[2-[1-[(4,4-difluorocyclohexanecarbonyl)amino]-2,2-dimethylpropyl]-1H-imidazol-5-yl]naphthalen-2-yl]ethynyl]-1H-imidazol-2-yl]-2,2-dimethylpropyl]-4,4-difluorocyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-[5-[2-[6-[2-[1-[(4,4-difluorocyclohexanecarbonyl)amino]-2,2-dimethylpropyl]-1H-imidazol-5-yl]naphthalen-2-yl]ethynyl]-1H-imidazol-2-yl]-2,2-dimethylpropyl]-4,4-difluorocyclohexane-1-carboxamide
PubChem CID121478221
Molecular FormulaC42H50F4N6O2
Molecular Weight746.89 g/mol
Exact Mass746.39
IUPAC NameN-[(1S)-1-[5-[2-[6-[2-[1-[(4,4-difluorocyclohexanecarbonyl)amino]-2,2-dimethylpropyl]-1H-imidazol-5-yl]naphthalen-2-yl]ethynyl]-1H-imidazol-2-yl]-2,2-dimethylpropyl]-4,4-difluorocyclohexane-1-carboxamide
SMILESCC(C)(C)C(NC(=O)C1CCC(F)(F)CC1)c1ncc(-c2ccc3cc(C#Cc4cnc([C@@H](NC(=O)C5CCC(F)(F)CC5)C(C)(C)C)[nH]4)ccc3c2)[nH]1
InChIInChI=1S/C42H50F4N6O2/c1-39(2,3)33(51-37(53)26-13-17-41(43,44)18-14-26)35-47-23-31(49-35)12-8-25-7-9-29-22-30(11-10-28(29)21-25)32-24-48-36(50-32)34(40(4,5)6)52-38(54)27-15-19-42(45,46)20-16-27/h7,9-11,21-24,26-27,33-34H,13-20H2,1-6H3,(H,47,49)(H,48,50)(H,51,53)(H,52,54)/t33-,34?/m1/s1
InChIKeyLRVBTQYCLJMDAQ-BONSOQDYSA-N
XLogP9.41
TPSA115.56 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500746.89
LogP ≤ 59.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[(1S)-1-[5-[2-[6-[2-[1-[(4,4-difluorocyclohexanecarbonyl)amino]-2,2-dimethylpropyl]-1H-imidazol-5-yl]naphthalen-2-yl]ethynyl]-1H-imidazol-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-[(1S)-1-[5-[2-[6-[2-[1-[(4,4-difluorocyclohexanecarbonyl)amino]-2,2-dimethylpropyl]-1H-imidazol-5-yl]naphthalen-2-yl]ethynyl]-1H-imidazol-2-yl]-2,2-dimethylpropyl]-4,4-difluorocyclohexane-1-carboxamide?
The IUPAC name of N-[(1S)-1-[5-[2-[6-[2-[1-[(4,4-difluorocyclohexanecarbonyl)amino]-2,2-dimethylpropyl]-1H-imidazol-5-yl]naphthalen-2-yl]ethynyl]-1H-imidazol-2-yl]-2,2-dimethylpropyl]-4,4-difluorocyclohexane-1-carboxamide (CID 121478221) is N-[(1S)-1-[5-[2-[6-[2-[1-[(4,4-difluorocyclohexanecarbonyl)amino]-2,2-dimethylpropyl]-1H-imidazol-5-yl]naphthalen-2-yl]ethynyl]-1H-imidazol-2-yl]-2,2-dimethylpropyl]-4,4-difluorocyclohexane-1-carboxamide.
What is the SMILES notation for N-[(1S)-1-[5-[2-[6-[2-[1-[(4,4-difluorocyclohexanecarbonyl)amino]-2,2-dimethylpropyl]-1H-imidazol-5-yl]naphthalen-2-yl]ethynyl]-1H-imidazol-2-yl]-2,2-dimethylpropyl]-4,4-difluorocyclohexane-1-carboxamide?
The canonical SMILES for N-[(1S)-1-[5-[2-[6-[2-[1-[(4,4-difluorocyclohexanecarbonyl)amino]-2,2-dimethylpropyl]-1H-imidazol-5-yl]naphthalen-2-yl]ethynyl]-1H-imidazol-2-yl]-2,2-dimethylpropyl]-4,4-difluorocyclohexane-1-carboxamide is CC(C)(C)C(NC(=O)C1CCC(F)(F)CC1)c1ncc(-c2ccc3cc(C#Cc4cnc([C@@H](NC(=O)C5CCC(F)(F)CC5)C(C)(C)C)[nH]4)ccc3c2)[nH]1.
What is the InChIKey of N-[(1S)-1-[5-[2-[6-[2-[1-[(4,4-difluorocyclohexanecarbonyl)amino]-2,2-dimethylpropyl]-1H-imidazol-5-yl]naphthalen-2-yl]ethynyl]-1H-imidazol-2-yl]-2,2-dimethylpropyl]-4,4-difluorocyclohexane-1-carboxamide?
The InChIKey is LRVBTQYCLJMDAQ-BONSOQDYSA-N. The full InChI is InChI=1S/C42H50F4N6O2/c1-39(2,3)33(51-37(53)26-13-17-41(43,44)18-14-26)35-47-23-31(49-35)12-8-25-7-9-29-22-30(11-10-28(29)21-25)32-24-48-36(50-32)34(40(4,5)6)52-38(54)27-15-19-42(45,46)20-16-27/h7,9-11,21-24,26-27,33-34H,13-20H2,1-6H3,(H,47,49)(H,48,50)(H,51,53)(H,52,54)/t33-,34?/m1/s1.
What are the key properties of N-[(1S)-1-[5-[2-[6-[2-[1-[(4,4-difluorocyclohexanecarbonyl)amino]-2,2-dimethylpropyl]-1H-imidazol-5-yl]naphthalen-2-yl]ethynyl]-1H-imidazol-2-yl]-2,2-dimethylpropyl]-4,4-difluorocyclohexane-1-carboxamide?
N-[(1S)-1-[5-[2-[6-[2-[1-[(4,4-difluorocyclohexanecarbonyl)amino]-2,2-dimethylpropyl]-1H-imidazol-5-yl]naphthalen-2-yl]ethynyl]-1H-imidazol-2-yl]-2,2-dimethylpropyl]-4,4-difluorocyclohexane-1-carboxamide has a molecular weight of 746.89 g/mol, XLogP of 9.41, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[5-[2-[6-[2-[1-[(4,4-difluorocyclohexanecarbonyl)amino]-2,2-dimethylpropyl]-1H-imidazol-5-yl]naphthalen-2-yl]ethynyl]-1H-imidazol-2-yl]-2,2-dimethylpropyl]-4,4-difluorocyclohexane-1-carboxamide is sourced from PubChem (CID 121478221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).