2-[1-benzyl-5-(trifluoromethyl)benzimidazol-2-yl]sulfanyl-1-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone

C27H30F3N3OS — CID 98419082

IUPAC2-[1-benzyl-5-(trifluoromethyl)benzimidazol-2-yl]sulfanyl-1-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone
SMILESCC1(C)C[C@@H]2C[C@](C)(CN2C(=O)CSc2nc3cc(C(F)(F)F)ccc3n2Cc2ccccc2)C1
InChIInChI=1S/C27H30F3N3OS/c1-25(2)12-20-13-26(3,16-25)17-33(20)23(34)15-35-24-31-21-11-19(27(28,29)30)9-10-22(21)32(24)14-18-7-5-4-6-8-18/h4-11,20H,12-17H2,1-3H3/t20-,26+/m1/s1
InChIKeyNHYNJSZCFSRHQN-IBVKSMDESA-N
MW501.62 g/mol
LogP6.62
Rot. Bonds5

About 2-[1-benzyl-5-(trifluoromethyl)benzimidazol-2-yl]sulfanyl-1-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone

2-[1-benzyl-5-(trifluoromethyl)benzimidazol-2-yl]sulfanyl-1-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone (PubChem CID 98419082) has the molecular formula C27H30F3N3OS and a molecular weight of 501.62 g/mol. Its IUPAC name is 2-[1-benzyl-5-(trifluoromethyl)benzimidazol-2-yl]sulfanyl-1-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone.

Molecular Properties

Compound Name2-[1-benzyl-5-(trifluoromethyl)benzimidazol-2-yl]sulfanyl-1-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone
PubChem CID98419082
Molecular FormulaC27H30F3N3OS
Molecular Weight501.62 g/mol
Exact Mass501.21
IUPAC Name2-[1-benzyl-5-(trifluoromethyl)benzimidazol-2-yl]sulfanyl-1-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone
SMILESCC1(C)C[C@@H]2C[C@](C)(CN2C(=O)CSc2nc3cc(C(F)(F)F)ccc3n2Cc2ccccc2)C1
InChIInChI=1S/C27H30F3N3OS/c1-25(2)12-20-13-26(3,16-25)17-33(20)23(34)15-35-24-31-21-11-19(27(28,29)30)9-10-22(21)32(24)14-18-7-5-4-6-8-18/h4-11,20H,12-17H2,1-3H3/t20-,26+/m1/s1
InChIKeyNHYNJSZCFSRHQN-IBVKSMDESA-N
XLogP6.62
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.62
LogP ≤ 56.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[1-benzyl-5-(trifluoromethyl)benzimidazol-2-yl]sulfanyl-1-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[1-benzyl-5-(trifluoromethyl)benzimidazol-2-yl]sulfanyl-1-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone?
The IUPAC name of 2-[1-benzyl-5-(trifluoromethyl)benzimidazol-2-yl]sulfanyl-1-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone (CID 98419082) is 2-[1-benzyl-5-(trifluoromethyl)benzimidazol-2-yl]sulfanyl-1-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone.
What is the SMILES notation for 2-[1-benzyl-5-(trifluoromethyl)benzimidazol-2-yl]sulfanyl-1-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone?
The canonical SMILES for 2-[1-benzyl-5-(trifluoromethyl)benzimidazol-2-yl]sulfanyl-1-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone is CC1(C)C[C@@H]2C[C@](C)(CN2C(=O)CSc2nc3cc(C(F)(F)F)ccc3n2Cc2ccccc2)C1.
What is the InChIKey of 2-[1-benzyl-5-(trifluoromethyl)benzimidazol-2-yl]sulfanyl-1-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone?
The InChIKey is NHYNJSZCFSRHQN-IBVKSMDESA-N. The full InChI is InChI=1S/C27H30F3N3OS/c1-25(2)12-20-13-26(3,16-25)17-33(20)23(34)15-35-24-31-21-11-19(27(28,29)30)9-10-22(21)32(24)14-18-7-5-4-6-8-18/h4-11,20H,12-17H2,1-3H3/t20-,26+/m1/s1.
What are the key properties of 2-[1-benzyl-5-(trifluoromethyl)benzimidazol-2-yl]sulfanyl-1-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone?
2-[1-benzyl-5-(trifluoromethyl)benzimidazol-2-yl]sulfanyl-1-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone has a molecular weight of 501.62 g/mol, XLogP of 6.62, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-benzyl-5-(trifluoromethyl)benzimidazol-2-yl]sulfanyl-1-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone is sourced from PubChem (CID 98419082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).