2-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]ethyl (3R,5S)-3,5-dimethyl-4-(5-methylpyrimidin-2-yl)piperazine-1-carboxylate

C20H24F3N5O3 — CID 167442769

IUPAC2-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]ethyl (3R,5S)-3,5-dimethyl-4-(5-methylpyrimidin-2-yl)piperazine-1-carboxylate
SMILESCc1cnc(N2[C@H](C)CN(C(=O)OCCc3c[nH]c(=O)c(C(F)(F)F)c3)C[C@@H]2C)nc1
InChIInChI=1S/C20H24F3N5O3/c1-12-7-25-18(26-8-12)28-13(2)10-27(11-14(28)3)19(30)31-5-4-15-6-16(20(21,22)23)17(29)24-9-15/h6-9,13-14H,4-5,10-11H2,1-3H3,(H,24,29)/t13-,14+
InChIKeyIVBQORINEVAKAO-OKILXGFUSA-N
MW439.44 g/mol
LogP2.77
Rot. Bonds4

About 2-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]ethyl (3R,5S)-3,5-dimethyl-4-(5-methylpyrimidin-2-yl)piperazine-1-carboxylate

2-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]ethyl (3R,5S)-3,5-dimethyl-4-(5-methylpyrimidin-2-yl)piperazine-1-carboxylate (PubChem CID 167442769) has the molecular formula C20H24F3N5O3 and a molecular weight of 439.44 g/mol. Its IUPAC name is 2-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]ethyl (3R,5S)-3,5-dimethyl-4-(5-methylpyrimidin-2-yl)piperazine-1-carboxylate.

Molecular Properties

Compound Name2-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]ethyl (3R,5S)-3,5-dimethyl-4-(5-methylpyrimidin-2-yl)piperazine-1-carboxylate
PubChem CID167442769
Molecular FormulaC20H24F3N5O3
Molecular Weight439.44 g/mol
Exact Mass439.18
IUPAC Name2-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]ethyl (3R,5S)-3,5-dimethyl-4-(5-methylpyrimidin-2-yl)piperazine-1-carboxylate
SMILESCc1cnc(N2[C@H](C)CN(C(=O)OCCc3c[nH]c(=O)c(C(F)(F)F)c3)C[C@@H]2C)nc1
InChIInChI=1S/C20H24F3N5O3/c1-12-7-25-18(26-8-12)28-13(2)10-27(11-14(28)3)19(30)31-5-4-15-6-16(20(21,22)23)17(29)24-9-15/h6-9,13-14H,4-5,10-11H2,1-3H3,(H,24,29)/t13-,14+
InChIKeyIVBQORINEVAKAO-OKILXGFUSA-N
XLogP2.77
TPSA91.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.44
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]ethyl (3R,5S)-3,5-dimethyl-4-(5-methylpyrimidin-2-yl)piperazine-1-carboxylate?
The IUPAC name of 2-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]ethyl (3R,5S)-3,5-dimethyl-4-(5-methylpyrimidin-2-yl)piperazine-1-carboxylate (CID 167442769) is 2-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]ethyl (3R,5S)-3,5-dimethyl-4-(5-methylpyrimidin-2-yl)piperazine-1-carboxylate.
What is the SMILES notation for 2-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]ethyl (3R,5S)-3,5-dimethyl-4-(5-methylpyrimidin-2-yl)piperazine-1-carboxylate?
The canonical SMILES for 2-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]ethyl (3R,5S)-3,5-dimethyl-4-(5-methylpyrimidin-2-yl)piperazine-1-carboxylate is Cc1cnc(N2[C@H](C)CN(C(=O)OCCc3c[nH]c(=O)c(C(F)(F)F)c3)C[C@@H]2C)nc1.
What is the InChIKey of 2-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]ethyl (3R,5S)-3,5-dimethyl-4-(5-methylpyrimidin-2-yl)piperazine-1-carboxylate?
The InChIKey is IVBQORINEVAKAO-OKILXGFUSA-N. The full InChI is InChI=1S/C20H24F3N5O3/c1-12-7-25-18(26-8-12)28-13(2)10-27(11-14(28)3)19(30)31-5-4-15-6-16(20(21,22)23)17(29)24-9-15/h6-9,13-14H,4-5,10-11H2,1-3H3,(H,24,29)/t13-,14+.
What are the key properties of 2-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]ethyl (3R,5S)-3,5-dimethyl-4-(5-methylpyrimidin-2-yl)piperazine-1-carboxylate?
2-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]ethyl (3R,5S)-3,5-dimethyl-4-(5-methylpyrimidin-2-yl)piperazine-1-carboxylate has a molecular weight of 439.44 g/mol, XLogP of 2.77, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]ethyl (3R,5S)-3,5-dimethyl-4-(5-methylpyrimidin-2-yl)piperazine-1-carboxylate is sourced from PubChem (CID 167442769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).