3,3-diethyl-5-[2-[4-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]piperazin-1-yl]ethyl]oxolan-2-one

C22H29F3N4O2 — CID 118947115

IUPAC3,3-diethyl-5-[2-[4-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]piperazin-1-yl]ethyl]oxolan-2-one
SMILESCCC1(CC)CC(CCN2CCN(c3ccc4nc(C(F)(F)F)[nH]c4c3)CC2)OC1=O
InChIInChI=1S/C22H29F3N4O2/c1-3-21(4-2)14-16(31-20(21)30)7-8-28-9-11-29(12-10-28)15-5-6-17-18(13-15)27-19(26-17)22(23,24)25/h5-6,13,16H,3-4,7-12,14H2,1-2H3,(H,26,27)
InChIKeyOSJWAYSWKPIKOP-UHFFFAOYSA-N
MW438.49 g/mol
LogP4.22
Rot. Bonds6

About 3,3-diethyl-5-[2-[4-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]piperazin-1-yl]ethyl]oxolan-2-one

3,3-diethyl-5-[2-[4-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]piperazin-1-yl]ethyl]oxolan-2-one (PubChem CID 118947115) has the molecular formula C22H29F3N4O2 and a molecular weight of 438.49 g/mol. Its IUPAC name is 3,3-diethyl-5-[2-[4-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]piperazin-1-yl]ethyl]oxolan-2-one.

Molecular Properties

Compound Name3,3-diethyl-5-[2-[4-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]piperazin-1-yl]ethyl]oxolan-2-one
PubChem CID118947115
Molecular FormulaC22H29F3N4O2
Molecular Weight438.49 g/mol
Exact Mass438.22
IUPAC Name3,3-diethyl-5-[2-[4-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]piperazin-1-yl]ethyl]oxolan-2-one
SMILESCCC1(CC)CC(CCN2CCN(c3ccc4nc(C(F)(F)F)[nH]c4c3)CC2)OC1=O
InChIInChI=1S/C22H29F3N4O2/c1-3-21(4-2)14-16(31-20(21)30)7-8-28-9-11-29(12-10-28)15-5-6-17-18(13-15)27-19(26-17)22(23,24)25/h5-6,13,16H,3-4,7-12,14H2,1-2H3,(H,26,27)
InChIKeyOSJWAYSWKPIKOP-UHFFFAOYSA-N
XLogP4.22
TPSA61.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.49
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,3-diethyl-5-[2-[4-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]piperazin-1-yl]ethyl]oxolan-2-one?
The IUPAC name of 3,3-diethyl-5-[2-[4-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]piperazin-1-yl]ethyl]oxolan-2-one (CID 118947115) is 3,3-diethyl-5-[2-[4-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]piperazin-1-yl]ethyl]oxolan-2-one.
What is the SMILES notation for 3,3-diethyl-5-[2-[4-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]piperazin-1-yl]ethyl]oxolan-2-one?
The canonical SMILES for 3,3-diethyl-5-[2-[4-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]piperazin-1-yl]ethyl]oxolan-2-one is CCC1(CC)CC(CCN2CCN(c3ccc4nc(C(F)(F)F)[nH]c4c3)CC2)OC1=O.
What is the InChIKey of 3,3-diethyl-5-[2-[4-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]piperazin-1-yl]ethyl]oxolan-2-one?
The InChIKey is OSJWAYSWKPIKOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29F3N4O2/c1-3-21(4-2)14-16(31-20(21)30)7-8-28-9-11-29(12-10-28)15-5-6-17-18(13-15)27-19(26-17)22(23,24)25/h5-6,13,16H,3-4,7-12,14H2,1-2H3,(H,26,27).
What are the key properties of 3,3-diethyl-5-[2-[4-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]piperazin-1-yl]ethyl]oxolan-2-one?
3,3-diethyl-5-[2-[4-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]piperazin-1-yl]ethyl]oxolan-2-one has a molecular weight of 438.49 g/mol, XLogP of 4.22, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-diethyl-5-[2-[4-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]piperazin-1-yl]ethyl]oxolan-2-one is sourced from PubChem (CID 118947115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).