2-[3-[5-chloro-2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-1-piperazin-1-ylpropan-1-one

C18H21ClF3N7O2 — CID 165395311

IUPAC2-[3-[5-chloro-2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-1-piperazin-1-ylpropan-1-one
SMILESCC(C(=O)N1CCNCC1)c1nc(-c2nc(N3CC[C@@H]3C)nc(C(F)(F)F)c2Cl)no1
InChIInChI=1S/C18H21ClF3N7O2/c1-9-3-6-29(9)17-24-12(11(19)13(25-17)18(20,21)22)14-26-15(31-27-14)10(2)16(30)28-7-4-23-5-8-28/h9-10,23H,3-8H2,1-2H3/t9-,10?/m0/s1
InChIKeyFUQUSLPRMZBSKZ-RGURZIINSA-N
MW459.86 g/mol
LogP2.33
Rot. Bonds4

About 2-[3-[5-chloro-2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-1-piperazin-1-ylpropan-1-one

2-[3-[5-chloro-2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-1-piperazin-1-ylpropan-1-one (PubChem CID 165395311) has the molecular formula C18H21ClF3N7O2 and a molecular weight of 459.86 g/mol. Its IUPAC name is 2-[3-[5-chloro-2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-1-piperazin-1-ylpropan-1-one.

Molecular Properties

Compound Name2-[3-[5-chloro-2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-1-piperazin-1-ylpropan-1-one
PubChem CID165395311
Molecular FormulaC18H21ClF3N7O2
Molecular Weight459.86 g/mol
Exact Mass459.14
IUPAC Name2-[3-[5-chloro-2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-1-piperazin-1-ylpropan-1-one
SMILESCC(C(=O)N1CCNCC1)c1nc(-c2nc(N3CC[C@@H]3C)nc(C(F)(F)F)c2Cl)no1
InChIInChI=1S/C18H21ClF3N7O2/c1-9-3-6-29(9)17-24-12(11(19)13(25-17)18(20,21)22)14-26-15(31-27-14)10(2)16(30)28-7-4-23-5-8-28/h9-10,23H,3-8H2,1-2H3/t9-,10?/m0/s1
InChIKeyFUQUSLPRMZBSKZ-RGURZIINSA-N
XLogP2.33
TPSA100.28 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.86
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[3-[5-chloro-2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-1-piperazin-1-ylpropan-1-one with MolForge

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Related Compounds

[3-[5-chloro-2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]methanamine
CID 165395286
2-[3-[7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-1-piperazin-1-ylethanone
CID 165395300
2-methyl-2-[3-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-1-piperazin-1-ylpropan-1-one
CID 165395301
2-[3-[5-chloro-2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]propan-2-amine
CID 165395302
2,2-difluoro-2-[3-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-1-piperazin-1-ylethanone
CID 165395304
2-[3-[5-chloro-2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-1-piperazin-1-ylethanone
CID 165395306
3-[5-chloro-2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-5-piperidin-4-yl-1,2,4-oxadiazole
CID 165395314
3-[5-chloro-2-[(2S)-3,3-difluoro-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-5-[(3S)-pyrrolidin-3-yl]-1,2,4-oxadiazole
CID 165395315
5-(azetidin-3-yl)-3-[5-chloro-2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-oxadiazole
CID 165395316
[1-[3-[5-chloro-2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]cyclopropyl]-piperazin-1-ylmethanone
CID 165395320
3-[5-chloro-2-[(2S)-3,3-difluoro-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-5-[(3R)-pyrrolidin-3-yl]-1,2,4-oxadiazole
CID 165395322
tert-butyl 4-[2-[3-[5-chloro-2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]acetyl]piperazine-1-carboxylate
CID 165395323

Frequently Asked Questions

What is the IUPAC name of 2-[3-[5-chloro-2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-1-piperazin-1-ylpropan-1-one?
The IUPAC name of 2-[3-[5-chloro-2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-1-piperazin-1-ylpropan-1-one (CID 165395311) is 2-[3-[5-chloro-2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-1-piperazin-1-ylpropan-1-one.
What is the SMILES notation for 2-[3-[5-chloro-2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-1-piperazin-1-ylpropan-1-one?
The canonical SMILES for 2-[3-[5-chloro-2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-1-piperazin-1-ylpropan-1-one is CC(C(=O)N1CCNCC1)c1nc(-c2nc(N3CC[C@@H]3C)nc(C(F)(F)F)c2Cl)no1.
What is the InChIKey of 2-[3-[5-chloro-2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-1-piperazin-1-ylpropan-1-one?
The InChIKey is FUQUSLPRMZBSKZ-RGURZIINSA-N. The full InChI is InChI=1S/C18H21ClF3N7O2/c1-9-3-6-29(9)17-24-12(11(19)13(25-17)18(20,21)22)14-26-15(31-27-14)10(2)16(30)28-7-4-23-5-8-28/h9-10,23H,3-8H2,1-2H3/t9-,10?/m0/s1.
What are the key properties of 2-[3-[5-chloro-2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-1-piperazin-1-ylpropan-1-one?
2-[3-[5-chloro-2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-1-piperazin-1-ylpropan-1-one has a molecular weight of 459.86 g/mol, XLogP of 2.33, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[5-chloro-2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-1-piperazin-1-ylpropan-1-one is sourced from PubChem (CID 165395311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).