propan-2-yl 2-ethyl-2-phenyl-5-[4-[4-[4-(trifluoromethyl)phenyl]phenyl]piperazin-1-yl]pentanoate

C33H39F3N2O2 — CID 91259463

IUPACpropan-2-yl 2-ethyl-2-phenyl-5-[4-[4-[4-(trifluoromethyl)phenyl]phenyl]piperazin-1-yl]pentanoate
SMILESCCC(CCCN1CCN(c2ccc(-c3ccc(C(F)(F)F)cc3)cc2)CC1)(C(=O)OC(C)C)c1ccccc1
InChIInChI=1S/C33H39F3N2O2/c1-4-32(31(39)40-25(2)3,28-9-6-5-7-10-28)19-8-20-37-21-23-38(24-22-37)30-17-13-27(14-18-30)26-11-15-29(16-12-26)33(34,35)36/h5-7,9-18,25H,4,8,19-24H2,1-3H3
InChIKeyWGDYDVOWBRTNKP-UHFFFAOYSA-N
MW552.68 g/mol
LogP7.57
Rot. Bonds10

About propan-2-yl 2-ethyl-2-phenyl-5-[4-[4-[4-(trifluoromethyl)phenyl]phenyl]piperazin-1-yl]pentanoate

propan-2-yl 2-ethyl-2-phenyl-5-[4-[4-[4-(trifluoromethyl)phenyl]phenyl]piperazin-1-yl]pentanoate (PubChem CID 91259463) has the molecular formula C33H39F3N2O2 and a molecular weight of 552.68 g/mol. Its IUPAC name is propan-2-yl 2-ethyl-2-phenyl-5-[4-[4-[4-(trifluoromethyl)phenyl]phenyl]piperazin-1-yl]pentanoate.

Molecular Properties

Compound Namepropan-2-yl 2-ethyl-2-phenyl-5-[4-[4-[4-(trifluoromethyl)phenyl]phenyl]piperazin-1-yl]pentanoate
PubChem CID91259463
Molecular FormulaC33H39F3N2O2
Molecular Weight552.68 g/mol
Exact Mass552.30
IUPAC Namepropan-2-yl 2-ethyl-2-phenyl-5-[4-[4-[4-(trifluoromethyl)phenyl]phenyl]piperazin-1-yl]pentanoate
SMILESCCC(CCCN1CCN(c2ccc(-c3ccc(C(F)(F)F)cc3)cc2)CC1)(C(=O)OC(C)C)c1ccccc1
InChIInChI=1S/C33H39F3N2O2/c1-4-32(31(39)40-25(2)3,28-9-6-5-7-10-28)19-8-20-37-21-23-38(24-22-37)30-17-13-27(14-18-30)26-11-15-29(16-12-26)33(34,35)36/h5-7,9-18,25H,4,8,19-24H2,1-3H3
InChIKeyWGDYDVOWBRTNKP-UHFFFAOYSA-N
XLogP7.57
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.68
LogP ≤ 57.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-ethyl-2-phenyl-5-[4-[4-[4-(trifluoromethyl)phenyl]phenyl]piperazin-1-yl]pentanoate?
The IUPAC name of propan-2-yl 2-ethyl-2-phenyl-5-[4-[4-[4-(trifluoromethyl)phenyl]phenyl]piperazin-1-yl]pentanoate (CID 91259463) is propan-2-yl 2-ethyl-2-phenyl-5-[4-[4-[4-(trifluoromethyl)phenyl]phenyl]piperazin-1-yl]pentanoate.
What is the SMILES notation for propan-2-yl 2-ethyl-2-phenyl-5-[4-[4-[4-(trifluoromethyl)phenyl]phenyl]piperazin-1-yl]pentanoate?
The canonical SMILES for propan-2-yl 2-ethyl-2-phenyl-5-[4-[4-[4-(trifluoromethyl)phenyl]phenyl]piperazin-1-yl]pentanoate is CCC(CCCN1CCN(c2ccc(-c3ccc(C(F)(F)F)cc3)cc2)CC1)(C(=O)OC(C)C)c1ccccc1.
What is the InChIKey of propan-2-yl 2-ethyl-2-phenyl-5-[4-[4-[4-(trifluoromethyl)phenyl]phenyl]piperazin-1-yl]pentanoate?
The InChIKey is WGDYDVOWBRTNKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39F3N2O2/c1-4-32(31(39)40-25(2)3,28-9-6-5-7-10-28)19-8-20-37-21-23-38(24-22-37)30-17-13-27(14-18-30)26-11-15-29(16-12-26)33(34,35)36/h5-7,9-18,25H,4,8,19-24H2,1-3H3.
What are the key properties of propan-2-yl 2-ethyl-2-phenyl-5-[4-[4-[4-(trifluoromethyl)phenyl]phenyl]piperazin-1-yl]pentanoate?
propan-2-yl 2-ethyl-2-phenyl-5-[4-[4-[4-(trifluoromethyl)phenyl]phenyl]piperazin-1-yl]pentanoate has a molecular weight of 552.68 g/mol, XLogP of 7.57, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-ethyl-2-phenyl-5-[4-[4-[4-(trifluoromethyl)phenyl]phenyl]piperazin-1-yl]pentanoate is sourced from PubChem (CID 91259463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).