4-(azetidin-3-yl)-2-[(3S,5R)-3,5-dimethyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidine;2,2,2-trifluoroacetic acid

C17H23F6N5O2 — CID 167856327

IUPAC4-(azetidin-3-yl)-2-[(3S,5R)-3,5-dimethyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidine;2,2,2-trifluoroacetic acid
SMILESC[C@@H]1CN(c2nccc(C3CNC3)n2)C[C@H](C)N1CC(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C15H22F3N5.C2HF3O2/c1-10-7-22(8-11(2)23(10)9-15(16,17)18)14-20-4-3-13(21-14)12-5-19-6-12;3-2(4,5)1(6)7/h3-4,10-12,19H,5-9H2,1-2H3;(H,6,7)/t10-,11+;
InChIKeyPVFZLKVJGWSNET-NJJJQDLFSA-N
MW443.39 g/mol
LogP2.26
Rot. Bonds3

About 4-(azetidin-3-yl)-2-[(3S,5R)-3,5-dimethyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidine;2,2,2-trifluoroacetic acid

4-(azetidin-3-yl)-2-[(3S,5R)-3,5-dimethyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidine;2,2,2-trifluoroacetic acid (PubChem CID 167856327) has the molecular formula C17H23F6N5O2 and a molecular weight of 443.39 g/mol. Its IUPAC name is 4-(azetidin-3-yl)-2-[(3S,5R)-3,5-dimethyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-(azetidin-3-yl)-2-[(3S,5R)-3,5-dimethyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidine;2,2,2-trifluoroacetic acid
PubChem CID167856327
Molecular FormulaC17H23F6N5O2
Molecular Weight443.39 g/mol
Exact Mass443.18
IUPAC Name4-(azetidin-3-yl)-2-[(3S,5R)-3,5-dimethyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidine;2,2,2-trifluoroacetic acid
SMILESC[C@@H]1CN(c2nccc(C3CNC3)n2)C[C@H](C)N1CC(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C15H22F3N5.C2HF3O2/c1-10-7-22(8-11(2)23(10)9-15(16,17)18)14-20-4-3-13(21-14)12-5-19-6-12;3-2(4,5)1(6)7/h3-4,10-12,19H,5-9H2,1-2H3;(H,6,7)/t10-,11+;
InChIKeyPVFZLKVJGWSNET-NJJJQDLFSA-N
XLogP2.26
TPSA81.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.39
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(azetidin-3-yl)-2-[(3S,5R)-3,5-dimethyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidine;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-(azetidin-3-yl)-2-[(3S,5R)-3,5-dimethyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidine;2,2,2-trifluoroacetic acid (CID 167856327) is 4-(azetidin-3-yl)-2-[(3S,5R)-3,5-dimethyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-(azetidin-3-yl)-2-[(3S,5R)-3,5-dimethyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-(azetidin-3-yl)-2-[(3S,5R)-3,5-dimethyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidine;2,2,2-trifluoroacetic acid is C[C@@H]1CN(c2nccc(C3CNC3)n2)C[C@H](C)N1CC(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 4-(azetidin-3-yl)-2-[(3S,5R)-3,5-dimethyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidine;2,2,2-trifluoroacetic acid?
The InChIKey is PVFZLKVJGWSNET-NJJJQDLFSA-N. The full InChI is InChI=1S/C15H22F3N5.C2HF3O2/c1-10-7-22(8-11(2)23(10)9-15(16,17)18)14-20-4-3-13(21-14)12-5-19-6-12;3-2(4,5)1(6)7/h3-4,10-12,19H,5-9H2,1-2H3;(H,6,7)/t10-,11+;.
What are the key properties of 4-(azetidin-3-yl)-2-[(3S,5R)-3,5-dimethyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidine;2,2,2-trifluoroacetic acid?
4-(azetidin-3-yl)-2-[(3S,5R)-3,5-dimethyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidine;2,2,2-trifluoroacetic acid has a molecular weight of 443.39 g/mol, XLogP of 2.26, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azetidin-3-yl)-2-[(3S,5R)-3,5-dimethyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 167856327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).