2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl 4-benzyl-4-hydroxypiperidine-1-carboxylate

C25H31F3N4O3 — CID 6736721

IUPAC2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl 4-benzyl-4-hydroxypiperidine-1-carboxylate
SMILESO=C(OCCN1CCN(c2ccc(C(F)(F)F)cn2)CC1)N1CCC(O)(Cc2ccccc2)CC1
InChIInChI=1S/C25H31F3N4O3/c26-25(27,28)21-6-7-22(29-19-21)31-14-12-30(13-15-31)16-17-35-23(33)32-10-8-24(34,9-11-32)18-20-4-2-1-3-5-20/h1-7,19,34H,8-18H2
InChIKeyZPVJFEUFWQISIT-UHFFFAOYSA-N
MW492.54 g/mol
LogP3.43
Rot. Bonds6

About 2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl 4-benzyl-4-hydroxypiperidine-1-carboxylate

2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl 4-benzyl-4-hydroxypiperidine-1-carboxylate (PubChem CID 6736721) has the molecular formula C25H31F3N4O3 and a molecular weight of 492.54 g/mol. Its IUPAC name is 2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl 4-benzyl-4-hydroxypiperidine-1-carboxylate.

Molecular Properties

Compound Name2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl 4-benzyl-4-hydroxypiperidine-1-carboxylate
PubChem CID6736721
Molecular FormulaC25H31F3N4O3
Molecular Weight492.54 g/mol
Exact Mass492.23
IUPAC Name2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl 4-benzyl-4-hydroxypiperidine-1-carboxylate
SMILESO=C(OCCN1CCN(c2ccc(C(F)(F)F)cn2)CC1)N1CCC(O)(Cc2ccccc2)CC1
InChIInChI=1S/C25H31F3N4O3/c26-25(27,28)21-6-7-22(29-19-21)31-14-12-30(13-15-31)16-17-35-23(33)32-10-8-24(34,9-11-32)18-20-4-2-1-3-5-20/h1-7,19,34H,8-18H2
InChIKeyZPVJFEUFWQISIT-UHFFFAOYSA-N
XLogP3.43
TPSA69.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.54
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl 4-benzyl-4-hydroxypiperidine-1-carboxylate?
The IUPAC name of 2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl 4-benzyl-4-hydroxypiperidine-1-carboxylate (CID 6736721) is 2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl 4-benzyl-4-hydroxypiperidine-1-carboxylate.
What is the SMILES notation for 2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl 4-benzyl-4-hydroxypiperidine-1-carboxylate?
The canonical SMILES for 2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl 4-benzyl-4-hydroxypiperidine-1-carboxylate is O=C(OCCN1CCN(c2ccc(C(F)(F)F)cn2)CC1)N1CCC(O)(Cc2ccccc2)CC1.
What is the InChIKey of 2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl 4-benzyl-4-hydroxypiperidine-1-carboxylate?
The InChIKey is ZPVJFEUFWQISIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31F3N4O3/c26-25(27,28)21-6-7-22(29-19-21)31-14-12-30(13-15-31)16-17-35-23(33)32-10-8-24(34,9-11-32)18-20-4-2-1-3-5-20/h1-7,19,34H,8-18H2.
What are the key properties of 2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl 4-benzyl-4-hydroxypiperidine-1-carboxylate?
2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl 4-benzyl-4-hydroxypiperidine-1-carboxylate has a molecular weight of 492.54 g/mol, XLogP of 3.43, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl 4-benzyl-4-hydroxypiperidine-1-carboxylate is sourced from PubChem (CID 6736721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).