[4-[2-(4-methyl-2-pyridinyl)ethyl]phenyl] 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate

C25H25F3N4O2 — CID 11202226

IUPAC[4-[2-(4-methyl-2-pyridinyl)ethyl]phenyl] 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate
SMILESCc1ccnc(CCc2ccc(OC(=O)N3CCN(c4ccc(C(F)(F)F)cn4)CC3)cc2)c1
InChIInChI=1S/C25H25F3N4O2/c1-18-10-11-29-21(16-18)6-2-19-3-7-22(8-4-19)34-24(33)32-14-12-31(13-15-32)23-9-5-20(17-30-23)25(26,27)28/h3-5,7-11,16-17H,2,6,12-15H2,1H3
InChIKeyITUUXQDLJYRWNS-UHFFFAOYSA-N
MW470.50 g/mol
LogP4.91
Rot. Bonds5

About [4-[2-(4-methyl-2-pyridinyl)ethyl]phenyl] 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate

[4-[2-(4-methyl-2-pyridinyl)ethyl]phenyl] 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate (PubChem CID 11202226) has the molecular formula C25H25F3N4O2 and a molecular weight of 470.50 g/mol. Its IUPAC name is [4-[2-(4-methyl-2-pyridinyl)ethyl]phenyl] 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate.

Molecular Properties

Compound Name[4-[2-(4-methyl-2-pyridinyl)ethyl]phenyl] 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate
PubChem CID11202226
Molecular FormulaC25H25F3N4O2
Molecular Weight470.50 g/mol
Exact Mass470.19
IUPAC Name[4-[2-(4-methyl-2-pyridinyl)ethyl]phenyl] 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate
SMILESCc1ccnc(CCc2ccc(OC(=O)N3CCN(c4ccc(C(F)(F)F)cn4)CC3)cc2)c1
InChIInChI=1S/C25H25F3N4O2/c1-18-10-11-29-21(16-18)6-2-19-3-7-22(8-4-19)34-24(33)32-14-12-31(13-15-32)23-9-5-20(17-30-23)25(26,27)28/h3-5,7-11,16-17H,2,6,12-15H2,1H3
InChIKeyITUUXQDLJYRWNS-UHFFFAOYSA-N
XLogP4.91
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.50
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-[2-(4-methyl-2-pyridinyl)ethyl]phenyl] 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate?
The IUPAC name of [4-[2-(4-methyl-2-pyridinyl)ethyl]phenyl] 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate (CID 11202226) is [4-[2-(4-methyl-2-pyridinyl)ethyl]phenyl] 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate.
What is the SMILES notation for [4-[2-(4-methyl-2-pyridinyl)ethyl]phenyl] 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate?
The canonical SMILES for [4-[2-(4-methyl-2-pyridinyl)ethyl]phenyl] 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate is Cc1ccnc(CCc2ccc(OC(=O)N3CCN(c4ccc(C(F)(F)F)cn4)CC3)cc2)c1.
What is the InChIKey of [4-[2-(4-methyl-2-pyridinyl)ethyl]phenyl] 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate?
The InChIKey is ITUUXQDLJYRWNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F3N4O2/c1-18-10-11-29-21(16-18)6-2-19-3-7-22(8-4-19)34-24(33)32-14-12-31(13-15-32)23-9-5-20(17-30-23)25(26,27)28/h3-5,7-11,16-17H,2,6,12-15H2,1H3.
What are the key properties of [4-[2-(4-methyl-2-pyridinyl)ethyl]phenyl] 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate?
[4-[2-(4-methyl-2-pyridinyl)ethyl]phenyl] 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate has a molecular weight of 470.50 g/mol, XLogP of 4.91, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(4-methyl-2-pyridinyl)ethyl]phenyl] 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 11202226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).