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

C20H21F6N5O3 — CID 167442797

IUPAC2-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]ethyl (2R,5R)-2,5-dimethyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate
SMILESC[C@@H]1CN(c2ncc(C(F)(F)F)cn2)[C@H](C)CN1C(=O)OCCc1c[nH]c(=O)c(C(F)(F)F)c1
InChIInChI=1S/C20H21F6N5O3/c1-11-10-31(12(2)9-30(11)17-28-7-14(8-29-17)19(21,22)23)18(33)34-4-3-13-5-15(20(24,25)26)16(32)27-6-13/h5-8,11-12H,3-4,9-10H2,1-2H3,(H,27,32)/t11-,12-/m1/s1
InChIKeyGPKMQCRVHVYTMK-VXGBXAGGSA-N
MW493.41 g/mol
LogP3.48
Rot. Bonds4

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

2-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]ethyl (2R,5R)-2,5-dimethyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate (PubChem CID 167442797) 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,5R)-2,5-dimethyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Name2-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]ethyl (2R,5R)-2,5-dimethyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate
PubChem CID167442797
Molecular FormulaC20H21F6N5O3
Molecular Weight493.41 g/mol
Exact Mass493.15
IUPAC Name2-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]ethyl (2R,5R)-2,5-dimethyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate
SMILESC[C@@H]1CN(c2ncc(C(F)(F)F)cn2)[C@H](C)CN1C(=O)OCCc1c[nH]c(=O)c(C(F)(F)F)c1
InChIInChI=1S/C20H21F6N5O3/c1-11-10-31(12(2)9-30(11)17-28-7-14(8-29-17)19(21,22)23)18(33)34-4-3-13-5-15(20(24,25)26)16(32)27-6-13/h5-8,11-12H,3-4,9-10H2,1-2H3,(H,27,32)/t11-,12-/m1/s1
InChIKeyGPKMQCRVHVYTMK-VXGBXAGGSA-N
XLogP3.48
TPSA91.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
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

2-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]ethyl (2S,6S)-2,6-dimethyl-4-(5-methylpyrimidin-2-yl)piperazine-1-carboxylate
CID 167442796
phenyl 3-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate
CID 175528549
ethyl 2-(methoxymethyl)-2-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate
CID 175528553
tert-butyl (3S)-3-methyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate
CID 167442298
[(2S)-1-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]propan-2-yl] 4-[5-(hydroxymethyl)pyrimidin-2-yl]piperazine-1-carboxylate
CID 167442818
5-[4-oxo-4-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]butan-2-yl]-3-(trifluoromethyl)-1H-pyridin-2-one
CID 167442970
(2R,5S)-N-(2-benzyl-2-azaspiro[3.3]heptan-6-yl)-2,5-dimethyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxamide
CID 166071529
[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl] 4-[5-(2-hydroxypropan-2-yl)pyrimidin-2-yl]-2-propan-2-ylpiperazine-1-carboxylate
CID 175528523
5-[1-[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethoxy]propan-2-yl]-3-(trifluoromethyl)-1H-pyridin-2-one
CID 171492820
ethyl 2-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate
CID 175528550
tert-butyl (2S)-2-methyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate
CID 167442296
(2S)-2-methyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylic acid
CID 174238746

Frequently Asked Questions

What is the IUPAC name of 2-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]ethyl (2R,5R)-2,5-dimethyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate?
The IUPAC name of 2-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]ethyl (2R,5R)-2,5-dimethyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate (CID 167442797) is 2-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]ethyl (2R,5R)-2,5-dimethyl-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,5R)-2,5-dimethyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate?
The canonical SMILES for 2-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]ethyl (2R,5R)-2,5-dimethyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate is C[C@@H]1CN(c2ncc(C(F)(F)F)cn2)[C@H](C)CN1C(=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,5R)-2,5-dimethyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate?
The InChIKey is GPKMQCRVHVYTMK-VXGBXAGGSA-N. The full InChI is InChI=1S/C20H21F6N5O3/c1-11-10-31(12(2)9-30(11)17-28-7-14(8-29-17)19(21,22)23)18(33)34-4-3-13-5-15(20(24,25)26)16(32)27-6-13/h5-8,11-12H,3-4,9-10H2,1-2H3,(H,27,32)/t11-,12-/m1/s1.
What are the key properties of 2-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]ethyl (2R,5R)-2,5-dimethyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate?
2-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]ethyl (2R,5R)-2,5-dimethyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate has a molecular weight of 493.41 g/mol, XLogP of 3.48, 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 (2R,5R)-2,5-dimethyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate is sourced from PubChem (CID 167442797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).