2,2-dimethyl-1-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]propan-1-one

C34H43F3N4O — CID 58728833

IUPAC2,2-dimethyl-1-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]propan-1-one
SMILESCc1nc2ccccc2n1C1C[C@H]2CC[C@@H](C1)N2CCC1(c2cccc(C(F)(F)F)c2)CCN(C(=O)C(C)(C)C)CC1
InChIInChI=1S/C34H43F3N4O/c1-23-38-29-10-5-6-11-30(29)41(23)28-21-26-12-13-27(22-28)40(26)19-16-33(24-8-7-9-25(20-24)34(35,36)37)14-17-39(18-15-33)31(42)32(2,3)4/h5-11,20,26-28H,12-19,21-22H2,1-4H3/t26-,27+,28?
InChIKeyHLGKVNBDUKNLCD-FITHBNAOSA-N
MW580.74 g/mol
LogP7.53
Rot. Bonds5

About 2,2-dimethyl-1-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]propan-1-one

2,2-dimethyl-1-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]propan-1-one (PubChem CID 58728833) has the molecular formula C34H43F3N4O and a molecular weight of 580.74 g/mol. Its IUPAC name is 2,2-dimethyl-1-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name2,2-dimethyl-1-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]propan-1-one
PubChem CID58728833
Molecular FormulaC34H43F3N4O
Molecular Weight580.74 g/mol
Exact Mass580.34
IUPAC Name2,2-dimethyl-1-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]propan-1-one
SMILESCc1nc2ccccc2n1C1C[C@H]2CC[C@@H](C1)N2CCC1(c2cccc(C(F)(F)F)c2)CCN(C(=O)C(C)(C)C)CC1
InChIInChI=1S/C34H43F3N4O/c1-23-38-29-10-5-6-11-30(29)41(23)28-21-26-12-13-27(22-28)40(26)19-16-33(24-8-7-9-25(20-24)34(35,36)37)14-17-39(18-15-33)31(42)32(2,3)4/h5-11,20,26-28H,12-19,21-22H2,1-4H3/t26-,27+,28?
InChIKeyHLGKVNBDUKNLCD-FITHBNAOSA-N
XLogP7.53
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.74
LogP ≤ 57.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2,2-dimethyl-1-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]propan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-1-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]propan-1-one?
The IUPAC name of 2,2-dimethyl-1-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]propan-1-one (CID 58728833) is 2,2-dimethyl-1-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]propan-1-one.
What is the SMILES notation for 2,2-dimethyl-1-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]propan-1-one?
The canonical SMILES for 2,2-dimethyl-1-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]propan-1-one is Cc1nc2ccccc2n1C1C[C@H]2CC[C@@H](C1)N2CCC1(c2cccc(C(F)(F)F)c2)CCN(C(=O)C(C)(C)C)CC1.
What is the InChIKey of 2,2-dimethyl-1-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]propan-1-one?
The InChIKey is HLGKVNBDUKNLCD-FITHBNAOSA-N. The full InChI is InChI=1S/C34H43F3N4O/c1-23-38-29-10-5-6-11-30(29)41(23)28-21-26-12-13-27(22-28)40(26)19-16-33(24-8-7-9-25(20-24)34(35,36)37)14-17-39(18-15-33)31(42)32(2,3)4/h5-11,20,26-28H,12-19,21-22H2,1-4H3/t26-,27+,28?.
What are the key properties of 2,2-dimethyl-1-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]propan-1-one?
2,2-dimethyl-1-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]propan-1-one has a molecular weight of 580.74 g/mol, XLogP of 7.53, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-1-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]propan-1-one is sourced from PubChem (CID 58728833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).