[1-[(4-fluorophenyl)methyl]piperidin-4-yl] (2R)-2-methyl-4-[5-(trifluoromethyl)pyrazin-2-yl]piperazine-1-carboxylate

C23H27F4N5O2 — CID 166704472

IUPAC[1-[(4-fluorophenyl)methyl]piperidin-4-yl] (2R)-2-methyl-4-[5-(trifluoromethyl)pyrazin-2-yl]piperazine-1-carboxylate
SMILESC[C@@H]1CN(c2cnc(C(F)(F)F)cn2)CCN1C(=O)OC1CCN(Cc2ccc(F)cc2)CC1
InChIInChI=1S/C23H27F4N5O2/c1-16-14-31(21-13-28-20(12-29-21)23(25,26)27)10-11-32(16)22(33)34-19-6-8-30(9-7-19)15-17-2-4-18(24)5-3-17/h2-5,12-13,16,19H,6-11,14-15H2,1H3/t16-/m1/s1
InChIKeyLPPHAIYSJBXFGI-MRXNPFEDSA-N
MW481.49 g/mol
LogP3.95
Rot. Bonds4

About [1-[(4-fluorophenyl)methyl]piperidin-4-yl] (2R)-2-methyl-4-[5-(trifluoromethyl)pyrazin-2-yl]piperazine-1-carboxylate

[1-[(4-fluorophenyl)methyl]piperidin-4-yl] (2R)-2-methyl-4-[5-(trifluoromethyl)pyrazin-2-yl]piperazine-1-carboxylate (PubChem CID 166704472) has the molecular formula C23H27F4N5O2 and a molecular weight of 481.49 g/mol. Its IUPAC name is [1-[(4-fluorophenyl)methyl]piperidin-4-yl] (2R)-2-methyl-4-[5-(trifluoromethyl)pyrazin-2-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Name[1-[(4-fluorophenyl)methyl]piperidin-4-yl] (2R)-2-methyl-4-[5-(trifluoromethyl)pyrazin-2-yl]piperazine-1-carboxylate
PubChem CID166704472
Molecular FormulaC23H27F4N5O2
Molecular Weight481.49 g/mol
Exact Mass481.21
IUPAC Name[1-[(4-fluorophenyl)methyl]piperidin-4-yl] (2R)-2-methyl-4-[5-(trifluoromethyl)pyrazin-2-yl]piperazine-1-carboxylate
SMILESC[C@@H]1CN(c2cnc(C(F)(F)F)cn2)CCN1C(=O)OC1CCN(Cc2ccc(F)cc2)CC1
InChIInChI=1S/C23H27F4N5O2/c1-16-14-31(21-13-28-20(12-29-21)23(25,26)27)10-11-32(16)22(33)34-19-6-8-30(9-7-19)15-17-2-4-18(24)5-3-17/h2-5,12-13,16,19H,6-11,14-15H2,1H3/t16-/m1/s1
InChIKeyLPPHAIYSJBXFGI-MRXNPFEDSA-N
XLogP3.95
TPSA61.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.49
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [1-[(4-fluorophenyl)methyl]piperidin-4-yl] (2R)-2-methyl-4-[5-(trifluoromethyl)pyrazin-2-yl]piperazine-1-carboxylate?
The IUPAC name of [1-[(4-fluorophenyl)methyl]piperidin-4-yl] (2R)-2-methyl-4-[5-(trifluoromethyl)pyrazin-2-yl]piperazine-1-carboxylate (CID 166704472) is [1-[(4-fluorophenyl)methyl]piperidin-4-yl] (2R)-2-methyl-4-[5-(trifluoromethyl)pyrazin-2-yl]piperazine-1-carboxylate.
What is the SMILES notation for [1-[(4-fluorophenyl)methyl]piperidin-4-yl] (2R)-2-methyl-4-[5-(trifluoromethyl)pyrazin-2-yl]piperazine-1-carboxylate?
The canonical SMILES for [1-[(4-fluorophenyl)methyl]piperidin-4-yl] (2R)-2-methyl-4-[5-(trifluoromethyl)pyrazin-2-yl]piperazine-1-carboxylate is C[C@@H]1CN(c2cnc(C(F)(F)F)cn2)CCN1C(=O)OC1CCN(Cc2ccc(F)cc2)CC1.
What is the InChIKey of [1-[(4-fluorophenyl)methyl]piperidin-4-yl] (2R)-2-methyl-4-[5-(trifluoromethyl)pyrazin-2-yl]piperazine-1-carboxylate?
The InChIKey is LPPHAIYSJBXFGI-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H27F4N5O2/c1-16-14-31(21-13-28-20(12-29-21)23(25,26)27)10-11-32(16)22(33)34-19-6-8-30(9-7-19)15-17-2-4-18(24)5-3-17/h2-5,12-13,16,19H,6-11,14-15H2,1H3/t16-/m1/s1.
What are the key properties of [1-[(4-fluorophenyl)methyl]piperidin-4-yl] (2R)-2-methyl-4-[5-(trifluoromethyl)pyrazin-2-yl]piperazine-1-carboxylate?
[1-[(4-fluorophenyl)methyl]piperidin-4-yl] (2R)-2-methyl-4-[5-(trifluoromethyl)pyrazin-2-yl]piperazine-1-carboxylate has a molecular weight of 481.49 g/mol, XLogP of 3.95, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(4-fluorophenyl)methyl]piperidin-4-yl] (2R)-2-methyl-4-[5-(trifluoromethyl)pyrazin-2-yl]piperazine-1-carboxylate is sourced from PubChem (CID 166704472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).