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

C20H21F6N5O3 — CID 167442846

IUPAC2-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]ethyl (3S)-3-ethyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate
SMILESCC[C@H]1CN(C(=O)OCCc2c[nH]c(=O)c(C(F)(F)F)c2)CCN1c1ncc(C(F)(F)F)cn1
InChIInChI=1S/C20H21F6N5O3/c1-2-14-11-30(4-5-31(14)17-28-9-13(10-29-17)19(21,22)23)18(33)34-6-3-12-7-15(20(24,25)26)16(32)27-8-12/h7-10,14H,2-6,11H2,1H3,(H,27,32)/t14-/m0/s1
InChIKeyFBTOUUVIDOWAJK-AWEZNQCLSA-N
MW493.41 g/mol
LogP3.48
Rot. Bonds5

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

2-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]ethyl (3S)-3-ethyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate (PubChem CID 167442846) has the molecular formula C20H21F6N5O3 and a molecular weight of 493.41 g/mol. Its IUPAC name is 2-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]ethyl (3S)-3-ethyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Name2-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]ethyl (3S)-3-ethyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate
PubChem CID167442846
Molecular FormulaC20H21F6N5O3
Molecular Weight493.41 g/mol
Exact Mass493.15
IUPAC Name2-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]ethyl (3S)-3-ethyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate
SMILESCC[C@H]1CN(C(=O)OCCc2c[nH]c(=O)c(C(F)(F)F)c2)CCN1c1ncc(C(F)(F)F)cn1
InChIInChI=1S/C20H21F6N5O3/c1-2-14-11-30(4-5-31(14)17-28-9-13(10-29-17)19(21,22)23)18(33)34-6-3-12-7-15(20(24,25)26)16(32)27-8-12/h7-10,14H,2-6,11H2,1H3,(H,27,32)/t14-/m0/s1
InChIKeyFBTOUUVIDOWAJK-AWEZNQCLSA-N
XLogP3.48
TPSA91.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.41
LogP ≤ 53.48
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 (3S)-3-ethyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate?
The IUPAC name of 2-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]ethyl (3S)-3-ethyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate (CID 167442846) is 2-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]ethyl (3S)-3-ethyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate.
What is the SMILES notation for 2-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]ethyl (3S)-3-ethyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate?
The canonical SMILES for 2-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]ethyl (3S)-3-ethyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate is CC[C@H]1CN(C(=O)OCCc2c[nH]c(=O)c(C(F)(F)F)c2)CCN1c1ncc(C(F)(F)F)cn1.
What is the InChIKey of 2-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]ethyl (3S)-3-ethyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate?
The InChIKey is FBTOUUVIDOWAJK-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H21F6N5O3/c1-2-14-11-30(4-5-31(14)17-28-9-13(10-29-17)19(21,22)23)18(33)34-6-3-12-7-15(20(24,25)26)16(32)27-8-12/h7-10,14H,2-6,11H2,1H3,(H,27,32)/t14-/m0/s1.
What are the key properties of 2-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]ethyl (3S)-3-ethyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate?
2-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]ethyl (3S)-3-ethyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate has a molecular weight of 493.41 g/mol, XLogP of 3.48, 5 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 (3S)-3-ethyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate is sourced from PubChem (CID 167442846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).