1-(5-methyl-6-oxo-1H-pyridin-3-yl)propan-2-yl 4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate

C19H22F3N5O3 — CID 167442782

IUPAC1-(5-methyl-6-oxo-1H-pyridin-3-yl)propan-2-yl 4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate
SMILESCc1cc(CC(C)OC(=O)N2CCN(c3ncc(C(F)(F)F)cn3)CC2)c[nH]c1=O
InChIInChI=1S/C19H22F3N5O3/c1-12-7-14(9-23-16(12)28)8-13(2)30-18(29)27-5-3-26(4-6-27)17-24-10-15(11-25-17)19(20,21)22/h7,9-11,13H,3-6,8H2,1-2H3,(H,23,28)
InChIKeyLAFSYRDTBXHPBX-UHFFFAOYSA-N
MW425.41 g/mol
LogP2.38
Rot. Bonds4

About 1-(5-methyl-6-oxo-1H-pyridin-3-yl)propan-2-yl 4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate

1-(5-methyl-6-oxo-1H-pyridin-3-yl)propan-2-yl 4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate (PubChem CID 167442782) has the molecular formula C19H22F3N5O3 and a molecular weight of 425.41 g/mol. Its IUPAC name is 1-(5-methyl-6-oxo-1H-pyridin-3-yl)propan-2-yl 4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Name1-(5-methyl-6-oxo-1H-pyridin-3-yl)propan-2-yl 4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate
PubChem CID167442782
Molecular FormulaC19H22F3N5O3
Molecular Weight425.41 g/mol
Exact Mass425.17
IUPAC Name1-(5-methyl-6-oxo-1H-pyridin-3-yl)propan-2-yl 4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate
SMILESCc1cc(CC(C)OC(=O)N2CCN(c3ncc(C(F)(F)F)cn3)CC2)c[nH]c1=O
InChIInChI=1S/C19H22F3N5O3/c1-12-7-14(9-23-16(12)28)8-13(2)30-18(29)27-5-3-26(4-6-27)17-24-10-15(11-25-17)19(20,21)22/h7,9-11,13H,3-6,8H2,1-2H3,(H,23,28)
InChIKeyLAFSYRDTBXHPBX-UHFFFAOYSA-N
XLogP2.38
TPSA91.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.41
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(5-methyl-6-oxo-1H-pyridin-3-yl)propan-2-yl 4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate?
The IUPAC name of 1-(5-methyl-6-oxo-1H-pyridin-3-yl)propan-2-yl 4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate (CID 167442782) is 1-(5-methyl-6-oxo-1H-pyridin-3-yl)propan-2-yl 4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate.
What is the SMILES notation for 1-(5-methyl-6-oxo-1H-pyridin-3-yl)propan-2-yl 4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate?
The canonical SMILES for 1-(5-methyl-6-oxo-1H-pyridin-3-yl)propan-2-yl 4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate is Cc1cc(CC(C)OC(=O)N2CCN(c3ncc(C(F)(F)F)cn3)CC2)c[nH]c1=O.
What is the InChIKey of 1-(5-methyl-6-oxo-1H-pyridin-3-yl)propan-2-yl 4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate?
The InChIKey is LAFSYRDTBXHPBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F3N5O3/c1-12-7-14(9-23-16(12)28)8-13(2)30-18(29)27-5-3-26(4-6-27)17-24-10-15(11-25-17)19(20,21)22/h7,9-11,13H,3-6,8H2,1-2H3,(H,23,28).
What are the key properties of 1-(5-methyl-6-oxo-1H-pyridin-3-yl)propan-2-yl 4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate?
1-(5-methyl-6-oxo-1H-pyridin-3-yl)propan-2-yl 4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate has a molecular weight of 425.41 g/mol, XLogP of 2.38, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-methyl-6-oxo-1H-pyridin-3-yl)propan-2-yl 4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate is sourced from PubChem (CID 167442782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).