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

C22H26F3N5O3 — CID 167442896

IUPAC2-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]ethyl (3S,5R)-4-(5-cyclopropylpyrimidin-2-yl)-3,5-dimethylpiperazine-1-carboxylate
SMILESC[C@@H]1CN(C(=O)OCCc2c[nH]c(=O)c(C(F)(F)F)c2)C[C@H](C)N1c1ncc(C2CC2)cn1
InChIInChI=1S/C22H26F3N5O3/c1-13-11-29(12-14(2)30(13)20-27-9-17(10-28-20)16-3-4-16)21(32)33-6-5-15-7-18(22(23,24)25)19(31)26-8-15/h7-10,13-14,16H,3-6,11-12H2,1-2H3,(H,26,31)/t13-,14+
InChIKeyDYIVXBYAHLGZHD-OKILXGFUSA-N
MW465.48 g/mol
LogP3.34
Rot. Bonds5

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

2-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]ethyl (3S,5R)-4-(5-cyclopropylpyrimidin-2-yl)-3,5-dimethylpiperazine-1-carboxylate (PubChem CID 167442896) has the molecular formula C22H26F3N5O3 and a molecular weight of 465.48 g/mol. Its IUPAC name is 2-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]ethyl (3S,5R)-4-(5-cyclopropylpyrimidin-2-yl)-3,5-dimethylpiperazine-1-carboxylate.

Molecular Properties

Compound Name2-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]ethyl (3S,5R)-4-(5-cyclopropylpyrimidin-2-yl)-3,5-dimethylpiperazine-1-carboxylate
PubChem CID167442896
Molecular FormulaC22H26F3N5O3
Molecular Weight465.48 g/mol
Exact Mass465.20
IUPAC Name2-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]ethyl (3S,5R)-4-(5-cyclopropylpyrimidin-2-yl)-3,5-dimethylpiperazine-1-carboxylate
SMILESC[C@@H]1CN(C(=O)OCCc2c[nH]c(=O)c(C(F)(F)F)c2)C[C@H](C)N1c1ncc(C2CC2)cn1
InChIInChI=1S/C22H26F3N5O3/c1-13-11-29(12-14(2)30(13)20-27-9-17(10-28-20)16-3-4-16)21(32)33-6-5-15-7-18(22(23,24)25)19(31)26-8-15/h7-10,13-14,16H,3-6,11-12H2,1-2H3,(H,26,31)/t13-,14+
InChIKeyDYIVXBYAHLGZHD-OKILXGFUSA-N
XLogP3.34
TPSA91.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.48
LogP ≤ 53.34
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,5R)-4-(5-cyclopropylpyrimidin-2-yl)-3,5-dimethylpiperazine-1-carboxylate?
The IUPAC name of 2-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]ethyl (3S,5R)-4-(5-cyclopropylpyrimidin-2-yl)-3,5-dimethylpiperazine-1-carboxylate (CID 167442896) is 2-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]ethyl (3S,5R)-4-(5-cyclopropylpyrimidin-2-yl)-3,5-dimethylpiperazine-1-carboxylate.
What is the SMILES notation for 2-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]ethyl (3S,5R)-4-(5-cyclopropylpyrimidin-2-yl)-3,5-dimethylpiperazine-1-carboxylate?
The canonical SMILES for 2-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]ethyl (3S,5R)-4-(5-cyclopropylpyrimidin-2-yl)-3,5-dimethylpiperazine-1-carboxylate is C[C@@H]1CN(C(=O)OCCc2c[nH]c(=O)c(C(F)(F)F)c2)C[C@H](C)N1c1ncc(C2CC2)cn1.
What is the InChIKey of 2-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]ethyl (3S,5R)-4-(5-cyclopropylpyrimidin-2-yl)-3,5-dimethylpiperazine-1-carboxylate?
The InChIKey is DYIVXBYAHLGZHD-OKILXGFUSA-N. The full InChI is InChI=1S/C22H26F3N5O3/c1-13-11-29(12-14(2)30(13)20-27-9-17(10-28-20)16-3-4-16)21(32)33-6-5-15-7-18(22(23,24)25)19(31)26-8-15/h7-10,13-14,16H,3-6,11-12H2,1-2H3,(H,26,31)/t13-,14+.
What are the key properties of 2-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]ethyl (3S,5R)-4-(5-cyclopropylpyrimidin-2-yl)-3,5-dimethylpiperazine-1-carboxylate?
2-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]ethyl (3S,5R)-4-(5-cyclopropylpyrimidin-2-yl)-3,5-dimethylpiperazine-1-carboxylate has a molecular weight of 465.48 g/mol, XLogP of 3.34, 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,5R)-4-(5-cyclopropylpyrimidin-2-yl)-3,5-dimethylpiperazine-1-carboxylate is sourced from PubChem (CID 167442896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).