6,6,6-trifluoro-N-(oxan-4-yl)-3-[5-[4-[4-[2-[6,6,6-trifluoro-1-(oxan-4-ylamino)-1-oxohexan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]hexanamide

C40H46F6N6O4 — CID 123706966

IUPAC6,6,6-trifluoro-N-(oxan-4-yl)-3-[5-[4-[4-[2-[6,6,6-trifluoro-1-(oxan-4-ylamino)-1-oxohexan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]hexanamide
SMILESO=C(CC(CCC(F)(F)F)c1ncc(-c2ccc(-c3ccc(-c4cnc(C(CCC(F)(F)F)CC(=O)NC5CCOCC5)[nH]4)cc3)cc2)[nH]1)NC1CCOCC1
InChIInChI=1S/C40H46F6N6O4/c41-39(42,43)15-9-29(21-35(53)49-31-11-17-55-18-12-31)37-47-23-33(51-37)27-5-1-25(2-6-27)26-3-7-28(8-4-26)34-24-48-38(52-34)30(10-16-40(44,45)46)22-36(54)50-32-13-19-56-20-14-32/h1-8,23-24,29-32H,9-22H2,(H,47,51)(H,48,52)(H,49,53)(H,50,54)
InChIKeyUFEKOURWSMEGOT-UHFFFAOYSA-N
MW788.83 g/mol
LogP8.36
Rot. Bonds15

About 6,6,6-trifluoro-N-(oxan-4-yl)-3-[5-[4-[4-[2-[6,6,6-trifluoro-1-(oxan-4-ylamino)-1-oxohexan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]hexanamide

6,6,6-trifluoro-N-(oxan-4-yl)-3-[5-[4-[4-[2-[6,6,6-trifluoro-1-(oxan-4-ylamino)-1-oxohexan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]hexanamide (PubChem CID 123706966) has the molecular formula C40H46F6N6O4 and a molecular weight of 788.83 g/mol. Its IUPAC name is 6,6,6-trifluoro-N-(oxan-4-yl)-3-[5-[4-[4-[2-[6,6,6-trifluoro-1-(oxan-4-ylamino)-1-oxohexan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]hexanamide.

Molecular Properties

Compound Name6,6,6-trifluoro-N-(oxan-4-yl)-3-[5-[4-[4-[2-[6,6,6-trifluoro-1-(oxan-4-ylamino)-1-oxohexan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]hexanamide
PubChem CID123706966
Molecular FormulaC40H46F6N6O4
Molecular Weight788.83 g/mol
Exact Mass788.35
IUPAC Name6,6,6-trifluoro-N-(oxan-4-yl)-3-[5-[4-[4-[2-[6,6,6-trifluoro-1-(oxan-4-ylamino)-1-oxohexan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]hexanamide
SMILESO=C(CC(CCC(F)(F)F)c1ncc(-c2ccc(-c3ccc(-c4cnc(C(CCC(F)(F)F)CC(=O)NC5CCOCC5)[nH]4)cc3)cc2)[nH]1)NC1CCOCC1
InChIInChI=1S/C40H46F6N6O4/c41-39(42,43)15-9-29(21-35(53)49-31-11-17-55-18-12-31)37-47-23-33(51-37)27-5-1-25(2-6-27)26-3-7-28(8-4-26)34-24-48-38(52-34)30(10-16-40(44,45)46)22-36(54)50-32-13-19-56-20-14-32/h1-8,23-24,29-32H,9-22H2,(H,47,51)(H,48,52)(H,49,53)(H,50,54)
InChIKeyUFEKOURWSMEGOT-UHFFFAOYSA-N
XLogP8.36
TPSA134.02 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500788.83
LogP ≤ 58.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 6,6,6-trifluoro-N-(oxan-4-yl)-3-[5-[4-[4-[2-[6,6,6-trifluoro-1-(oxan-4-ylamino)-1-oxohexan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]hexanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
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-[(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-[(1S)-1-[(2S)-2-[5-[4-[4-[2-[4-[(2S)-2-(methoxycarbonylamino)-3-methyl-butanoyl]-8-oxa-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 58313055
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
methyl N-[(1S)-1-[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]decane-4-carbonyl]-3-methyl-butyl]carbamate
CID 58313172
methyl N-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]cyclohexyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
CID 58449601
methyl N-[(1S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenyl-acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]cyclohexyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-2-methyl-propyl]carbamate
CID 58449667

Frequently Asked Questions

What is the IUPAC name of 6,6,6-trifluoro-N-(oxan-4-yl)-3-[5-[4-[4-[2-[6,6,6-trifluoro-1-(oxan-4-ylamino)-1-oxohexan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]hexanamide?
The IUPAC name of 6,6,6-trifluoro-N-(oxan-4-yl)-3-[5-[4-[4-[2-[6,6,6-trifluoro-1-(oxan-4-ylamino)-1-oxohexan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]hexanamide (CID 123706966) is 6,6,6-trifluoro-N-(oxan-4-yl)-3-[5-[4-[4-[2-[6,6,6-trifluoro-1-(oxan-4-ylamino)-1-oxohexan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]hexanamide.
What is the SMILES notation for 6,6,6-trifluoro-N-(oxan-4-yl)-3-[5-[4-[4-[2-[6,6,6-trifluoro-1-(oxan-4-ylamino)-1-oxohexan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]hexanamide?
The canonical SMILES for 6,6,6-trifluoro-N-(oxan-4-yl)-3-[5-[4-[4-[2-[6,6,6-trifluoro-1-(oxan-4-ylamino)-1-oxohexan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]hexanamide is O=C(CC(CCC(F)(F)F)c1ncc(-c2ccc(-c3ccc(-c4cnc(C(CCC(F)(F)F)CC(=O)NC5CCOCC5)[nH]4)cc3)cc2)[nH]1)NC1CCOCC1.
What is the InChIKey of 6,6,6-trifluoro-N-(oxan-4-yl)-3-[5-[4-[4-[2-[6,6,6-trifluoro-1-(oxan-4-ylamino)-1-oxohexan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]hexanamide?
The InChIKey is UFEKOURWSMEGOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H46F6N6O4/c41-39(42,43)15-9-29(21-35(53)49-31-11-17-55-18-12-31)37-47-23-33(51-37)27-5-1-25(2-6-27)26-3-7-28(8-4-26)34-24-48-38(52-34)30(10-16-40(44,45)46)22-36(54)50-32-13-19-56-20-14-32/h1-8,23-24,29-32H,9-22H2,(H,47,51)(H,48,52)(H,49,53)(H,50,54).
What are the key properties of 6,6,6-trifluoro-N-(oxan-4-yl)-3-[5-[4-[4-[2-[6,6,6-trifluoro-1-(oxan-4-ylamino)-1-oxohexan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]hexanamide?
6,6,6-trifluoro-N-(oxan-4-yl)-3-[5-[4-[4-[2-[6,6,6-trifluoro-1-(oxan-4-ylamino)-1-oxohexan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]hexanamide has a molecular weight of 788.83 g/mol, XLogP of 8.36, 15 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6,6-trifluoro-N-(oxan-4-yl)-3-[5-[4-[4-[2-[6,6,6-trifluoro-1-(oxan-4-ylamino)-1-oxohexan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]hexanamide is sourced from PubChem (CID 123706966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).