tert-butyl 4-[2-[3-[5-chloro-2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-2-methylpropanoyl]piperidine-1-carboxylate

C25H32ClF3N6O4 — CID 175789301

IUPACtert-butyl 4-[2-[3-[5-chloro-2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-2-methylpropanoyl]piperidine-1-carboxylate
SMILESC[C@H]1CCN1c1nc(-c2noc(C(C)(C)C(=O)C3CCN(C(=O)OC(C)(C)C)CC3)n2)c(Cl)c(C(F)(F)F)n1
InChIInChI=1S/C25H32ClF3N6O4/c1-13-7-12-35(13)21-30-16(15(26)17(31-21)25(27,28)29)19-32-20(39-33-19)24(5,6)18(36)14-8-10-34(11-9-14)22(37)38-23(2,3)4/h13-14H,7-12H2,1-6H3/t13-/m0/s1
InChIKeyIVRZWWVZUUPYFT-ZDUSSCGKSA-N
MW573.02 g/mol
LogP5.29
Rot. Bonds5

About tert-butyl 4-[2-[3-[5-chloro-2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-2-methylpropanoyl]piperidine-1-carboxylate

tert-butyl 4-[2-[3-[5-chloro-2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-2-methylpropanoyl]piperidine-1-carboxylate (PubChem CID 175789301) has the molecular formula C25H32ClF3N6O4 and a molecular weight of 573.02 g/mol. Its IUPAC name is tert-butyl 4-[2-[3-[5-chloro-2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-2-methylpropanoyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[3-[5-chloro-2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-2-methylpropanoyl]piperidine-1-carboxylate
PubChem CID175789301
Molecular FormulaC25H32ClF3N6O4
Molecular Weight573.02 g/mol
Exact Mass572.21
IUPAC Nametert-butyl 4-[2-[3-[5-chloro-2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-2-methylpropanoyl]piperidine-1-carboxylate
SMILESC[C@H]1CCN1c1nc(-c2noc(C(C)(C)C(=O)C3CCN(C(=O)OC(C)(C)C)CC3)n2)c(Cl)c(C(F)(F)F)n1
InChIInChI=1S/C25H32ClF3N6O4/c1-13-7-12-35(13)21-30-16(15(26)17(31-21)25(27,28)29)19-32-20(39-33-19)24(5,6)18(36)14-8-10-34(11-9-14)22(37)38-23(2,3)4/h13-14H,7-12H2,1-6H3/t13-/m0/s1
InChIKeyIVRZWWVZUUPYFT-ZDUSSCGKSA-N
XLogP5.29
TPSA114.55 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.02
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[3-[5-chloro-2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-2-methylpropanoyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[3-[5-chloro-2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-2-methylpropanoyl]piperidine-1-carboxylate (CID 175789301) is tert-butyl 4-[2-[3-[5-chloro-2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-2-methylpropanoyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[3-[5-chloro-2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-2-methylpropanoyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[3-[5-chloro-2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-2-methylpropanoyl]piperidine-1-carboxylate is C[C@H]1CCN1c1nc(-c2noc(C(C)(C)C(=O)C3CCN(C(=O)OC(C)(C)C)CC3)n2)c(Cl)c(C(F)(F)F)n1.
What is the InChIKey of tert-butyl 4-[2-[3-[5-chloro-2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-2-methylpropanoyl]piperidine-1-carboxylate?
The InChIKey is IVRZWWVZUUPYFT-ZDUSSCGKSA-N. The full InChI is InChI=1S/C25H32ClF3N6O4/c1-13-7-12-35(13)21-30-16(15(26)17(31-21)25(27,28)29)19-32-20(39-33-19)24(5,6)18(36)14-8-10-34(11-9-14)22(37)38-23(2,3)4/h13-14H,7-12H2,1-6H3/t13-/m0/s1.
What are the key properties of tert-butyl 4-[2-[3-[5-chloro-2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-2-methylpropanoyl]piperidine-1-carboxylate?
tert-butyl 4-[2-[3-[5-chloro-2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-2-methylpropanoyl]piperidine-1-carboxylate has a molecular weight of 573.02 g/mol, XLogP of 5.29, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[3-[5-chloro-2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-2-methylpropanoyl]piperidine-1-carboxylate is sourced from PubChem (CID 175789301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).