6-[(E)-2-methyl-3-[2-methyl-5-[1-(oxan-4-yl)piperidin-4-yl]phenyl]hept-3-en-4-yl]-4-(trifluoromethyl)-9,9a-dihydro-8H-cycloocta[d]imidazole

C35H46F3N3O — CID 162607138

IUPAC6-[(E)-2-methyl-3-[2-methyl-5-[1-(oxan-4-yl)piperidin-4-yl]phenyl]hept-3-en-4-yl]-4-(trifluoromethyl)-9,9a-dihydro-8H-cycloocta[d]imidazole
SMILESCCC/C(C1=CCCC2N=CN=C2C(C(F)(F)F)=C1)=C(\c1cc(C2CCN(C3CCOCC3)CC2)ccc1C)C(C)C
InChIInChI=1S/C35H46F3N3O/c1-5-7-29(27-8-6-9-32-34(40-22-39-32)31(21-27)35(36,37)38)33(23(2)3)30-20-26(11-10-24(30)4)25-12-16-41(17-13-25)28-14-18-42-19-15-28/h8,10-11,20-23,25,28,32H,5-7,9,12-19H2,1-4H3/b27-8?,31-21?,33-29+
InChIKeyNUTGMOPYRVAYEP-HKIIMQSASA-N
MW581.77 g/mol
LogP8.62
Rot. Bonds7

About 6-[(E)-2-methyl-3-[2-methyl-5-[1-(oxan-4-yl)piperidin-4-yl]phenyl]hept-3-en-4-yl]-4-(trifluoromethyl)-9,9a-dihydro-8H-cycloocta[d]imidazole

6-[(E)-2-methyl-3-[2-methyl-5-[1-(oxan-4-yl)piperidin-4-yl]phenyl]hept-3-en-4-yl]-4-(trifluoromethyl)-9,9a-dihydro-8H-cycloocta[d]imidazole (PubChem CID 162607138) has the molecular formula C35H46F3N3O and a molecular weight of 581.77 g/mol. Its IUPAC name is 6-[(E)-2-methyl-3-[2-methyl-5-[1-(oxan-4-yl)piperidin-4-yl]phenyl]hept-3-en-4-yl]-4-(trifluoromethyl)-9,9a-dihydro-8H-cycloocta[d]imidazole.

Molecular Properties

Compound Name6-[(E)-2-methyl-3-[2-methyl-5-[1-(oxan-4-yl)piperidin-4-yl]phenyl]hept-3-en-4-yl]-4-(trifluoromethyl)-9,9a-dihydro-8H-cycloocta[d]imidazole
PubChem CID162607138
Molecular FormulaC35H46F3N3O
Molecular Weight581.77 g/mol
Exact Mass581.36
IUPAC Name6-[(E)-2-methyl-3-[2-methyl-5-[1-(oxan-4-yl)piperidin-4-yl]phenyl]hept-3-en-4-yl]-4-(trifluoromethyl)-9,9a-dihydro-8H-cycloocta[d]imidazole
SMILESCCC/C(C1=CCCC2N=CN=C2C(C(F)(F)F)=C1)=C(\c1cc(C2CCN(C3CCOCC3)CC2)ccc1C)C(C)C
InChIInChI=1S/C35H46F3N3O/c1-5-7-29(27-8-6-9-32-34(40-22-39-32)31(21-27)35(36,37)38)33(23(2)3)30-20-26(11-10-24(30)4)25-12-16-41(17-13-25)28-14-18-42-19-15-28/h8,10-11,20-23,25,28,32H,5-7,9,12-19H2,1-4H3/b27-8?,31-21?,33-29+
InChIKeyNUTGMOPYRVAYEP-HKIIMQSASA-N
XLogP8.62
TPSA37.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.77
LogP ≤ 58.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 6-[(E)-2-methyl-3-[2-methyl-5-[1-(oxan-4-yl)piperidin-4-yl]phenyl]hept-3-en-4-yl]-4-(trifluoromethyl)-9,9a-dihydro-8H-cycloocta[d]imidazole with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-[(E)-2-methyl-3-[2-methyl-5-[1-(oxan-4-yl)piperidin-4-yl]phenyl]hept-3-en-4-yl]-4-(trifluoromethyl)-9,9a-dihydro-8H-cycloocta[d]imidazole?
The IUPAC name of 6-[(E)-2-methyl-3-[2-methyl-5-[1-(oxan-4-yl)piperidin-4-yl]phenyl]hept-3-en-4-yl]-4-(trifluoromethyl)-9,9a-dihydro-8H-cycloocta[d]imidazole (CID 162607138) is 6-[(E)-2-methyl-3-[2-methyl-5-[1-(oxan-4-yl)piperidin-4-yl]phenyl]hept-3-en-4-yl]-4-(trifluoromethyl)-9,9a-dihydro-8H-cycloocta[d]imidazole.
What is the SMILES notation for 6-[(E)-2-methyl-3-[2-methyl-5-[1-(oxan-4-yl)piperidin-4-yl]phenyl]hept-3-en-4-yl]-4-(trifluoromethyl)-9,9a-dihydro-8H-cycloocta[d]imidazole?
The canonical SMILES for 6-[(E)-2-methyl-3-[2-methyl-5-[1-(oxan-4-yl)piperidin-4-yl]phenyl]hept-3-en-4-yl]-4-(trifluoromethyl)-9,9a-dihydro-8H-cycloocta[d]imidazole is CCC/C(C1=CCCC2N=CN=C2C(C(F)(F)F)=C1)=C(\c1cc(C2CCN(C3CCOCC3)CC2)ccc1C)C(C)C.
What is the InChIKey of 6-[(E)-2-methyl-3-[2-methyl-5-[1-(oxan-4-yl)piperidin-4-yl]phenyl]hept-3-en-4-yl]-4-(trifluoromethyl)-9,9a-dihydro-8H-cycloocta[d]imidazole?
The InChIKey is NUTGMOPYRVAYEP-HKIIMQSASA-N. The full InChI is InChI=1S/C35H46F3N3O/c1-5-7-29(27-8-6-9-32-34(40-22-39-32)31(21-27)35(36,37)38)33(23(2)3)30-20-26(11-10-24(30)4)25-12-16-41(17-13-25)28-14-18-42-19-15-28/h8,10-11,20-23,25,28,32H,5-7,9,12-19H2,1-4H3/b27-8?,31-21?,33-29+.
What are the key properties of 6-[(E)-2-methyl-3-[2-methyl-5-[1-(oxan-4-yl)piperidin-4-yl]phenyl]hept-3-en-4-yl]-4-(trifluoromethyl)-9,9a-dihydro-8H-cycloocta[d]imidazole?
6-[(E)-2-methyl-3-[2-methyl-5-[1-(oxan-4-yl)piperidin-4-yl]phenyl]hept-3-en-4-yl]-4-(trifluoromethyl)-9,9a-dihydro-8H-cycloocta[d]imidazole has a molecular weight of 581.77 g/mol, XLogP of 8.62, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(E)-2-methyl-3-[2-methyl-5-[1-(oxan-4-yl)piperidin-4-yl]phenyl]hept-3-en-4-yl]-4-(trifluoromethyl)-9,9a-dihydro-8H-cycloocta[d]imidazole is sourced from PubChem (CID 162607138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).