(3R)-6,6,6-trifluoro-N-(oxan-4-yl)-3-[5-[4-[4-[2-[(3R)-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 90469526

IUPAC(3R)-6,6,6-trifluoro-N-(oxan-4-yl)-3-[5-[4-[4-[2-[(3R)-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(C[C@@H](CCC(F)(F)F)c1ncc(-c2ccc(-c3ccc(-c4cnc([C@H](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)/t29-,30-/m1/s1
InChIKeyUFEKOURWSMEGOT-LOYHVIPDSA-N
MW788.83 g/mol
LogP8.36
Rot. Bonds15

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

(3R)-6,6,6-trifluoro-N-(oxan-4-yl)-3-[5-[4-[4-[2-[(3R)-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 90469526) has the molecular formula C40H46F6N6O4 and a molecular weight of 788.83 g/mol. Its IUPAC name is (3R)-6,6,6-trifluoro-N-(oxan-4-yl)-3-[5-[4-[4-[2-[(3R)-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 Name(3R)-6,6,6-trifluoro-N-(oxan-4-yl)-3-[5-[4-[4-[2-[(3R)-6,6,6-trifluoro-1-(oxan-4-ylamino)-1-oxohexan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]hexanamide
PubChem CID90469526
Molecular FormulaC40H46F6N6O4
Molecular Weight788.83 g/mol
Exact Mass788.35
IUPAC Name(3R)-6,6,6-trifluoro-N-(oxan-4-yl)-3-[5-[4-[4-[2-[(3R)-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(C[C@@H](CCC(F)(F)F)c1ncc(-c2ccc(-c3ccc(-c4cnc([C@H](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)/t29-,30-/m1/s1
InChIKeyUFEKOURWSMEGOT-LOYHVIPDSA-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 (3R)-6,6,6-trifluoro-N-(oxan-4-yl)-3-[5-[4-[4-[2-[(3R)-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

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Frequently Asked Questions

What is the IUPAC name of (3R)-6,6,6-trifluoro-N-(oxan-4-yl)-3-[5-[4-[4-[2-[(3R)-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 (3R)-6,6,6-trifluoro-N-(oxan-4-yl)-3-[5-[4-[4-[2-[(3R)-6,6,6-trifluoro-1-(oxan-4-ylamino)-1-oxohexan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]hexanamide (CID 90469526) is (3R)-6,6,6-trifluoro-N-(oxan-4-yl)-3-[5-[4-[4-[2-[(3R)-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 (3R)-6,6,6-trifluoro-N-(oxan-4-yl)-3-[5-[4-[4-[2-[(3R)-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 (3R)-6,6,6-trifluoro-N-(oxan-4-yl)-3-[5-[4-[4-[2-[(3R)-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(C[C@@H](CCC(F)(F)F)c1ncc(-c2ccc(-c3ccc(-c4cnc([C@H](CCC(F)(F)F)CC(=O)NC5CCOCC5)[nH]4)cc3)cc2)[nH]1)NC1CCOCC1.
What is the InChIKey of (3R)-6,6,6-trifluoro-N-(oxan-4-yl)-3-[5-[4-[4-[2-[(3R)-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-LOYHVIPDSA-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)/t29-,30-/m1/s1.
What are the key properties of (3R)-6,6,6-trifluoro-N-(oxan-4-yl)-3-[5-[4-[4-[2-[(3R)-6,6,6-trifluoro-1-(oxan-4-ylamino)-1-oxohexan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]hexanamide?
(3R)-6,6,6-trifluoro-N-(oxan-4-yl)-3-[5-[4-[4-[2-[(3R)-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 (3R)-6,6,6-trifluoro-N-(oxan-4-yl)-3-[5-[4-[4-[2-[(3R)-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 90469526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).