benzyl 2-[2-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propanoate

C21H24F3N3O2 — CID 174648293

IUPACbenzyl 2-[2-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propanoate
SMILESCC1CN(c2ccc(C(F)(F)F)cn2)CCN1C(C)C(=O)OCc1ccccc1
InChIInChI=1S/C21H24F3N3O2/c1-15-13-26(19-9-8-18(12-25-19)21(22,23)24)10-11-27(15)16(2)20(28)29-14-17-6-4-3-5-7-17/h3-9,12,15-16H,10-11,13-14H2,1-2H3
InChIKeyHVLHWUGHNOUPRU-UHFFFAOYSA-N
MW407.44 g/mol
LogP3.74
Rot. Bonds5

About benzyl 2-[2-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propanoate

benzyl 2-[2-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propanoate (PubChem CID 174648293) has the molecular formula C21H24F3N3O2 and a molecular weight of 407.44 g/mol. Its IUPAC name is benzyl 2-[2-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propanoate.

Molecular Properties

Compound Namebenzyl 2-[2-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propanoate
PubChem CID174648293
Molecular FormulaC21H24F3N3O2
Molecular Weight407.44 g/mol
Exact Mass407.18
IUPAC Namebenzyl 2-[2-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propanoate
SMILESCC1CN(c2ccc(C(F)(F)F)cn2)CCN1C(C)C(=O)OCc1ccccc1
InChIInChI=1S/C21H24F3N3O2/c1-15-13-26(19-9-8-18(12-25-19)21(22,23)24)10-11-27(15)16(2)20(28)29-14-17-6-4-3-5-7-17/h3-9,12,15-16H,10-11,13-14H2,1-2H3
InChIKeyHVLHWUGHNOUPRU-UHFFFAOYSA-N
XLogP3.74
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.44
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of benzyl 2-[2-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propanoate?
The IUPAC name of benzyl 2-[2-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propanoate (CID 174648293) is benzyl 2-[2-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propanoate.
What is the SMILES notation for benzyl 2-[2-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propanoate?
The canonical SMILES for benzyl 2-[2-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propanoate is CC1CN(c2ccc(C(F)(F)F)cn2)CCN1C(C)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-[2-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propanoate?
The InChIKey is HVLHWUGHNOUPRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F3N3O2/c1-15-13-26(19-9-8-18(12-25-19)21(22,23)24)10-11-27(15)16(2)20(28)29-14-17-6-4-3-5-7-17/h3-9,12,15-16H,10-11,13-14H2,1-2H3.
What are the key properties of benzyl 2-[2-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propanoate?
benzyl 2-[2-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propanoate has a molecular weight of 407.44 g/mol, XLogP of 3.74, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[2-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propanoate is sourced from PubChem (CID 174648293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).