N-[1-[5-[4-[4-[2-[1-[(4,4-difluorocyclohexanecarbonyl)amino]-2-methylpropyl]-3-methylimidazol-4-yl]phenyl]phenyl]-1-methylimidazol-2-yl]-2-methylpropyl]-4,4-difluorocyclohexane-1-carboxamide

C42H52F4N6O2 — CID 123599410

IUPACN-[1-[5-[4-[4-[2-[1-[(4,4-difluorocyclohexanecarbonyl)amino]-2-methylpropyl]-3-methylimidazol-4-yl]phenyl]phenyl]-1-methylimidazol-2-yl]-2-methylpropyl]-4,4-difluorocyclohexane-1-carboxamide
SMILESCC(C)C(NC(=O)C1CCC(F)(F)CC1)c1ncc(-c2ccc(-c3ccc(-c4cnc(C(NC(=O)C5CCC(F)(F)CC5)C(C)C)n4C)cc3)cc2)n1C
InChIInChI=1S/C42H52F4N6O2/c1-25(2)35(49-39(53)31-15-19-41(43,44)20-16-31)37-47-23-33(51(37)5)29-11-7-27(8-12-29)28-9-13-30(14-10-28)34-24-48-38(52(34)6)36(26(3)4)50-40(54)32-17-21-42(45,46)22-18-32/h7-14,23-26,31-32,35-36H,15-22H2,1-6H3,(H,49,53)(H,50,54)
InChIKeyWSFQZISYWPVVFU-UHFFFAOYSA-N
MW748.91 g/mol
LogP9.43
Rot. Bonds11

About N-[1-[5-[4-[4-[2-[1-[(4,4-difluorocyclohexanecarbonyl)amino]-2-methylpropyl]-3-methylimidazol-4-yl]phenyl]phenyl]-1-methylimidazol-2-yl]-2-methylpropyl]-4,4-difluorocyclohexane-1-carboxamide

N-[1-[5-[4-[4-[2-[1-[(4,4-difluorocyclohexanecarbonyl)amino]-2-methylpropyl]-3-methylimidazol-4-yl]phenyl]phenyl]-1-methylimidazol-2-yl]-2-methylpropyl]-4,4-difluorocyclohexane-1-carboxamide (PubChem CID 123599410) has the molecular formula C42H52F4N6O2 and a molecular weight of 748.91 g/mol. Its IUPAC name is N-[1-[5-[4-[4-[2-[1-[(4,4-difluorocyclohexanecarbonyl)amino]-2-methylpropyl]-3-methylimidazol-4-yl]phenyl]phenyl]-1-methylimidazol-2-yl]-2-methylpropyl]-4,4-difluorocyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[1-[5-[4-[4-[2-[1-[(4,4-difluorocyclohexanecarbonyl)amino]-2-methylpropyl]-3-methylimidazol-4-yl]phenyl]phenyl]-1-methylimidazol-2-yl]-2-methylpropyl]-4,4-difluorocyclohexane-1-carboxamide
PubChem CID123599410
Molecular FormulaC42H52F4N6O2
Molecular Weight748.91 g/mol
Exact Mass748.41
IUPAC NameN-[1-[5-[4-[4-[2-[1-[(4,4-difluorocyclohexanecarbonyl)amino]-2-methylpropyl]-3-methylimidazol-4-yl]phenyl]phenyl]-1-methylimidazol-2-yl]-2-methylpropyl]-4,4-difluorocyclohexane-1-carboxamide
SMILESCC(C)C(NC(=O)C1CCC(F)(F)CC1)c1ncc(-c2ccc(-c3ccc(-c4cnc(C(NC(=O)C5CCC(F)(F)CC5)C(C)C)n4C)cc3)cc2)n1C
InChIInChI=1S/C42H52F4N6O2/c1-25(2)35(49-39(53)31-15-19-41(43,44)20-16-31)37-47-23-33(51(37)5)29-11-7-27(8-12-29)28-9-13-30(14-10-28)34-24-48-38(52(34)6)36(26(3)4)50-40(54)32-17-21-42(45,46)22-18-32/h7-14,23-26,31-32,35-36H,15-22H2,1-6H3,(H,49,53)(H,50,54)
InChIKeyWSFQZISYWPVVFU-UHFFFAOYSA-N
XLogP9.43
TPSA93.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500748.91
LogP ≤ 59.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[1-[5-[4-[4-[2-[1-[(4,4-difluorocyclohexanecarbonyl)amino]-2-methylpropyl]-3-methylimidazol-4-yl]phenyl]phenyl]-1-methylimidazol-2-yl]-2-methylpropyl]-4,4-difluorocyclohexane-1-carboxamide with MolForge

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Related Compounds

(2R)-2-(dimethylamino)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenyl-acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenyl-ethanone
CID 24737672
2-phenyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-(2-phenylacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethanone
CID 24897548
2-[(3S)-3-fluoropyrrolidin-1-yl]-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[2-[(3S)-3-fluoropyrrolidin-1-yl]-2-phenyl-acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenyl-ethanone
CID 24898191
methyl N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-(2-phenylacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethyl]carbamate
CID 49772296
methyl N-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenyl-acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]cyclohexyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenyl-ethyl]carbamate
CID 57339451
methyl N-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenyl-acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenyl-ethyl]carbamate
CID 57339466
methyl N-[(1S)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(diethylamino)-2-phenyl-acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-methyl-2-oxo-ethyl]carbamate
CID 57611057
methyl N-[(1S)-1-[(2S)-2-[5-[4-[4-[2-[8,8-difluoro-4-[(2S)-2-(methoxycarbonylamino)butanoyl]-4-azaspiro[4.5]decan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-2-methyl-propyl]carbamate
CID 58313054
methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(3S)-8,8-difluoro-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azaspiro[4.5]decan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 58313072
methyl N-[(1S)-1-[(2S)-2-[5-[4-[4-[2-(4-acetyl-8,8-difluoro-4-azaspiro[4.5]decan-3-yl)-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-2-methyl-propyl]carbamate
CID 58313085
methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[8,8-difluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-1-azaspiro[4.5]decan-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 58313129
methyl N-[(1S)-2-[8,8-difluoro-3-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methyl-butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-azaspiro[4.5]decan-4-yl]-1-methyl-2-oxo-ethyl]carbamate
CID 58313130

Frequently Asked Questions

What is the IUPAC name of N-[1-[5-[4-[4-[2-[1-[(4,4-difluorocyclohexanecarbonyl)amino]-2-methylpropyl]-3-methylimidazol-4-yl]phenyl]phenyl]-1-methylimidazol-2-yl]-2-methylpropyl]-4,4-difluorocyclohexane-1-carboxamide?
The IUPAC name of N-[1-[5-[4-[4-[2-[1-[(4,4-difluorocyclohexanecarbonyl)amino]-2-methylpropyl]-3-methylimidazol-4-yl]phenyl]phenyl]-1-methylimidazol-2-yl]-2-methylpropyl]-4,4-difluorocyclohexane-1-carboxamide (CID 123599410) is N-[1-[5-[4-[4-[2-[1-[(4,4-difluorocyclohexanecarbonyl)amino]-2-methylpropyl]-3-methylimidazol-4-yl]phenyl]phenyl]-1-methylimidazol-2-yl]-2-methylpropyl]-4,4-difluorocyclohexane-1-carboxamide.
What is the SMILES notation for N-[1-[5-[4-[4-[2-[1-[(4,4-difluorocyclohexanecarbonyl)amino]-2-methylpropyl]-3-methylimidazol-4-yl]phenyl]phenyl]-1-methylimidazol-2-yl]-2-methylpropyl]-4,4-difluorocyclohexane-1-carboxamide?
The canonical SMILES for N-[1-[5-[4-[4-[2-[1-[(4,4-difluorocyclohexanecarbonyl)amino]-2-methylpropyl]-3-methylimidazol-4-yl]phenyl]phenyl]-1-methylimidazol-2-yl]-2-methylpropyl]-4,4-difluorocyclohexane-1-carboxamide is CC(C)C(NC(=O)C1CCC(F)(F)CC1)c1ncc(-c2ccc(-c3ccc(-c4cnc(C(NC(=O)C5CCC(F)(F)CC5)C(C)C)n4C)cc3)cc2)n1C.
What is the InChIKey of N-[1-[5-[4-[4-[2-[1-[(4,4-difluorocyclohexanecarbonyl)amino]-2-methylpropyl]-3-methylimidazol-4-yl]phenyl]phenyl]-1-methylimidazol-2-yl]-2-methylpropyl]-4,4-difluorocyclohexane-1-carboxamide?
The InChIKey is WSFQZISYWPVVFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H52F4N6O2/c1-25(2)35(49-39(53)31-15-19-41(43,44)20-16-31)37-47-23-33(51(37)5)29-11-7-27(8-12-29)28-9-13-30(14-10-28)34-24-48-38(52(34)6)36(26(3)4)50-40(54)32-17-21-42(45,46)22-18-32/h7-14,23-26,31-32,35-36H,15-22H2,1-6H3,(H,49,53)(H,50,54).
What are the key properties of N-[1-[5-[4-[4-[2-[1-[(4,4-difluorocyclohexanecarbonyl)amino]-2-methylpropyl]-3-methylimidazol-4-yl]phenyl]phenyl]-1-methylimidazol-2-yl]-2-methylpropyl]-4,4-difluorocyclohexane-1-carboxamide?
N-[1-[5-[4-[4-[2-[1-[(4,4-difluorocyclohexanecarbonyl)amino]-2-methylpropyl]-3-methylimidazol-4-yl]phenyl]phenyl]-1-methylimidazol-2-yl]-2-methylpropyl]-4,4-difluorocyclohexane-1-carboxamide has a molecular weight of 748.91 g/mol, XLogP of 9.43, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[5-[4-[4-[2-[1-[(4,4-difluorocyclohexanecarbonyl)amino]-2-methylpropyl]-3-methylimidazol-4-yl]phenyl]phenyl]-1-methylimidazol-2-yl]-2-methylpropyl]-4,4-difluorocyclohexane-1-carboxamide is sourced from PubChem (CID 123599410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).