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

C20H21F6N5O3 — CID 167442910

IUPAC2-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]ethyl (2R)-2-ethyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate
SMILESCC[C@@H]1CN(c2ncc(C(F)(F)F)cn2)CCN1C(=O)OCCc1c[nH]c(=O)c(C(F)(F)F)c1
InChIInChI=1S/C20H21F6N5O3/c1-2-14-11-30(17-28-9-13(10-29-17)19(21,22)23)4-5-31(14)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-/m1/s1
InChIKeyVNHQNFWQYDJTOE-CQSZACIVSA-N
MW493.41 g/mol
LogP3.48
Rot. Bonds5

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

2-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]ethyl (2R)-2-ethyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate (PubChem CID 167442910) 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 (2R)-2-ethyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Name2-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]ethyl (2R)-2-ethyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate
PubChem CID167442910
Molecular FormulaC20H21F6N5O3
Molecular Weight493.41 g/mol
Exact Mass493.15
IUPAC Name2-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]ethyl (2R)-2-ethyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate
SMILESCC[C@@H]1CN(c2ncc(C(F)(F)F)cn2)CCN1C(=O)OCCc1c[nH]c(=O)c(C(F)(F)F)c1
InChIInChI=1S/C20H21F6N5O3/c1-2-14-11-30(17-28-9-13(10-29-17)19(21,22)23)4-5-31(14)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-/m1/s1
InChIKeyVNHQNFWQYDJTOE-CQSZACIVSA-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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Related Compounds

US20240351997, Example 155
CID 167442745
US20240351997, Example 183
CID 167442746
US20240351997, Example 157
CID 167442747
US20240351997, Example 179
CID 167442750
US20240351997, Example 163
CID 167442754
US20240351997, Example 107
CID 167442755
US20240351997, Example 173
CID 167442760
US20240351997, Example 37
CID 167442762
US20240351997, Example 91
CID 167442767
US20240351997, Example 184
CID 167442768
US20240351997, Example 165
CID 167442769
US20240351997, Example 44
CID 167442772

Frequently Asked Questions

What is the IUPAC name of 2-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]ethyl (2R)-2-ethyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate?
The IUPAC name of 2-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]ethyl (2R)-2-ethyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate (CID 167442910) is 2-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]ethyl (2R)-2-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 (2R)-2-ethyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate?
The canonical SMILES for 2-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]ethyl (2R)-2-ethyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate is CC[C@@H]1CN(c2ncc(C(F)(F)F)cn2)CCN1C(=O)OCCc1c[nH]c(=O)c(C(F)(F)F)c1.
What is the InChIKey of 2-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]ethyl (2R)-2-ethyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate?
The InChIKey is VNHQNFWQYDJTOE-CQSZACIVSA-N. The full InChI is InChI=1S/C20H21F6N5O3/c1-2-14-11-30(17-28-9-13(10-29-17)19(21,22)23)4-5-31(14)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-/m1/s1.
What are the key properties of 2-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]ethyl (2R)-2-ethyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate?
2-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]ethyl (2R)-2-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 (2R)-2-ethyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate is sourced from PubChem (CID 167442910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).