[4-[(3-methyl-2-pyridinyl)methyl]phenyl] 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate

C24H23F3N4O2 — CID 11317023

IUPAC[4-[(3-methyl-2-pyridinyl)methyl]phenyl] 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate
SMILESCc1cccnc1Cc1ccc(OC(=O)N2CCN(c3ccc(C(F)(F)F)cn3)CC2)cc1
InChIInChI=1S/C24H23F3N4O2/c1-17-3-2-10-28-21(17)15-18-4-7-20(8-5-18)33-23(32)31-13-11-30(12-14-31)22-9-6-19(16-29-22)24(25,26)27/h2-10,16H,11-15H2,1H3
InChIKeyXIDMEESHASVOBV-UHFFFAOYSA-N
MW456.47 g/mol
LogP4.72
Rot. Bonds4

About [4-[(3-methyl-2-pyridinyl)methyl]phenyl] 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate

[4-[(3-methyl-2-pyridinyl)methyl]phenyl] 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate (PubChem CID 11317023) has the molecular formula C24H23F3N4O2 and a molecular weight of 456.47 g/mol. Its IUPAC name is [4-[(3-methyl-2-pyridinyl)methyl]phenyl] 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate.

Molecular Properties

Compound Name[4-[(3-methyl-2-pyridinyl)methyl]phenyl] 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate
PubChem CID11317023
Molecular FormulaC24H23F3N4O2
Molecular Weight456.47 g/mol
Exact Mass456.18
IUPAC Name[4-[(3-methyl-2-pyridinyl)methyl]phenyl] 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate
SMILESCc1cccnc1Cc1ccc(OC(=O)N2CCN(c3ccc(C(F)(F)F)cn3)CC2)cc1
InChIInChI=1S/C24H23F3N4O2/c1-17-3-2-10-28-21(17)15-18-4-7-20(8-5-18)33-23(32)31-13-11-30(12-14-31)22-9-6-19(16-29-22)24(25,26)27/h2-10,16H,11-15H2,1H3
InChIKeyXIDMEESHASVOBV-UHFFFAOYSA-N
XLogP4.72
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.47
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-[(3-methyl-2-pyridinyl)methyl]phenyl] 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate?
The IUPAC name of [4-[(3-methyl-2-pyridinyl)methyl]phenyl] 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate (CID 11317023) is [4-[(3-methyl-2-pyridinyl)methyl]phenyl] 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate.
What is the SMILES notation for [4-[(3-methyl-2-pyridinyl)methyl]phenyl] 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate?
The canonical SMILES for [4-[(3-methyl-2-pyridinyl)methyl]phenyl] 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate is Cc1cccnc1Cc1ccc(OC(=O)N2CCN(c3ccc(C(F)(F)F)cn3)CC2)cc1.
What is the InChIKey of [4-[(3-methyl-2-pyridinyl)methyl]phenyl] 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate?
The InChIKey is XIDMEESHASVOBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F3N4O2/c1-17-3-2-10-28-21(17)15-18-4-7-20(8-5-18)33-23(32)31-13-11-30(12-14-31)22-9-6-19(16-29-22)24(25,26)27/h2-10,16H,11-15H2,1H3.
What are the key properties of [4-[(3-methyl-2-pyridinyl)methyl]phenyl] 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate?
[4-[(3-methyl-2-pyridinyl)methyl]phenyl] 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate has a molecular weight of 456.47 g/mol, XLogP of 4.72, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3-methyl-2-pyridinyl)methyl]phenyl] 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 11317023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).