[3-(trifluoromethyl)oxetan-3-yl] (3R)-4-[5-[(2-fluoro-4-methylsulfonylphenyl)methoxy]pyrimidin-2-yl]-3-methylpiperazine-1-carboxylate

C22H24F4N4O6S — CID 58190324

IUPAC[3-(trifluoromethyl)oxetan-3-yl] (3R)-4-[5-[(2-fluoro-4-methylsulfonylphenyl)methoxy]pyrimidin-2-yl]-3-methylpiperazine-1-carboxylate
SMILESC[C@@H]1CN(C(=O)OC2(C(F)(F)F)COC2)CCN1c1ncc(OCc2ccc(S(C)(=O)=O)cc2F)cn1
InChIInChI=1S/C22H24F4N4O6S/c1-14-10-29(20(31)36-21(12-34-13-21)22(24,25)26)5-6-30(14)19-27-8-16(9-28-19)35-11-15-3-4-17(7-18(15)23)37(2,32)33/h3-4,7-9,14H,5-6,10-13H2,1-2H3/t14-/m1/s1
InChIKeyGHPSDAPCCXIXEV-CQSZACIVSA-N
MW548.52 g/mol
LogP2.58
Rot. Bonds6

About [3-(trifluoromethyl)oxetan-3-yl] (3R)-4-[5-[(2-fluoro-4-methylsulfonylphenyl)methoxy]pyrimidin-2-yl]-3-methylpiperazine-1-carboxylate

[3-(trifluoromethyl)oxetan-3-yl] (3R)-4-[5-[(2-fluoro-4-methylsulfonylphenyl)methoxy]pyrimidin-2-yl]-3-methylpiperazine-1-carboxylate (PubChem CID 58190324) has the molecular formula C22H24F4N4O6S and a molecular weight of 548.52 g/mol. Its IUPAC name is [3-(trifluoromethyl)oxetan-3-yl] (3R)-4-[5-[(2-fluoro-4-methylsulfonylphenyl)methoxy]pyrimidin-2-yl]-3-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Name[3-(trifluoromethyl)oxetan-3-yl] (3R)-4-[5-[(2-fluoro-4-methylsulfonylphenyl)methoxy]pyrimidin-2-yl]-3-methylpiperazine-1-carboxylate
PubChem CID58190324
Molecular FormulaC22H24F4N4O6S
Molecular Weight548.52 g/mol
Exact Mass548.14
IUPAC Name[3-(trifluoromethyl)oxetan-3-yl] (3R)-4-[5-[(2-fluoro-4-methylsulfonylphenyl)methoxy]pyrimidin-2-yl]-3-methylpiperazine-1-carboxylate
SMILESC[C@@H]1CN(C(=O)OC2(C(F)(F)F)COC2)CCN1c1ncc(OCc2ccc(S(C)(=O)=O)cc2F)cn1
InChIInChI=1S/C22H24F4N4O6S/c1-14-10-29(20(31)36-21(12-34-13-21)22(24,25)26)5-6-30(14)19-27-8-16(9-28-19)35-11-15-3-4-17(7-18(15)23)37(2,32)33/h3-4,7-9,14H,5-6,10-13H2,1-2H3/t14-/m1/s1
InChIKeyGHPSDAPCCXIXEV-CQSZACIVSA-N
XLogP2.58
TPSA111.16 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.52
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

Tert-butyl 4-(5-{[4-(methylsulfonyl)benzyl]oxy}pyrimidin-2-yl)piperazine-1-carboxylate
CID 51029601
(R)-tert-butyl 3-methyl-4-(5-(4-(methylsulfonyl)benzyloxy)pyrimidin-2-yl)piperazine-1-carboxylate
CID 51029876
Tert-butyl 3,3-dimethyl-4-(5-{[4-(methylsulfonyl)benzyl]oxy}pyrimidin-2-yl)piperazine-1-carboxylate
CID 51029877
(R)-tert-butyl 4-(5-(2-fluoro-4-(methylsulfonyl)benzyloxy)pyrimidin-2-yl)-3-methylpiperazine-1-carboxylate
CID 51029965
(R)-3-(trifluoromethyl)oxetan-3-yl 4-(5-(2-fluoro-4-(methylsulfonylmethyl)benzyloxy)-pyrimidin-2-yl)-3-methylpiperazine-1-carboxylate
CID 58190330
tert-butyl (3R,5S)-3,5-dimethyl-4-[5-[(4-methylsulfonylphenyl)methoxy]pyrimidin-2-yl]piperazine-1-carboxylate
CID 58190343
tert-butyl (2S)-2-methyl-4-[5-[(4-methylsulfonylphenyl)methoxy]pyrimidin-2-yl]piperazine-1-carboxylate
CID 58190347
tert-butyl (2R,5S)-2,5-dimethyl-4-[5-[(4-methylsulfonylphenyl)methoxy]pyrimidin-2-yl]piperazine-1-carboxylate
CID 58190389
tert-butyl (3S)-3-methyl-4-[5-[(4-methylsulfonylphenyl)methoxy]pyrimidin-2-yl]piperazine-1-carboxylate
CID 58190405
tert-butyl (2R)-2-methyl-4-[5-[(4-methylsulfonylphenyl)methoxy]pyrimidin-2-yl]piperazine-1-carboxylate
CID 58190423
tert-butyl (1S,4S)-5-[5-[(4-methylsulfonylphenyl)methoxy]pyrimidin-2-yl]-2,5-diazabicyclo[2.2.2]octane-2-carboxylate
CID 60155273
5-ethoxy-2-(4-((1R,2R)-2-(((3-fluoro-4-(methylsulfonyl)benzyl)oxy)methyl)cyclopropyl)piperidin-1-yl)pyrimidine
CID 71128813

Frequently Asked Questions

What is the IUPAC name of [3-(trifluoromethyl)oxetan-3-yl] (3R)-4-[5-[(2-fluoro-4-methylsulfonylphenyl)methoxy]pyrimidin-2-yl]-3-methylpiperazine-1-carboxylate?
The IUPAC name of [3-(trifluoromethyl)oxetan-3-yl] (3R)-4-[5-[(2-fluoro-4-methylsulfonylphenyl)methoxy]pyrimidin-2-yl]-3-methylpiperazine-1-carboxylate (CID 58190324) is [3-(trifluoromethyl)oxetan-3-yl] (3R)-4-[5-[(2-fluoro-4-methylsulfonylphenyl)methoxy]pyrimidin-2-yl]-3-methylpiperazine-1-carboxylate.
What is the SMILES notation for [3-(trifluoromethyl)oxetan-3-yl] (3R)-4-[5-[(2-fluoro-4-methylsulfonylphenyl)methoxy]pyrimidin-2-yl]-3-methylpiperazine-1-carboxylate?
The canonical SMILES for [3-(trifluoromethyl)oxetan-3-yl] (3R)-4-[5-[(2-fluoro-4-methylsulfonylphenyl)methoxy]pyrimidin-2-yl]-3-methylpiperazine-1-carboxylate is C[C@@H]1CN(C(=O)OC2(C(F)(F)F)COC2)CCN1c1ncc(OCc2ccc(S(C)(=O)=O)cc2F)cn1.
What is the InChIKey of [3-(trifluoromethyl)oxetan-3-yl] (3R)-4-[5-[(2-fluoro-4-methylsulfonylphenyl)methoxy]pyrimidin-2-yl]-3-methylpiperazine-1-carboxylate?
The InChIKey is GHPSDAPCCXIXEV-CQSZACIVSA-N. The full InChI is InChI=1S/C22H24F4N4O6S/c1-14-10-29(20(31)36-21(12-34-13-21)22(24,25)26)5-6-30(14)19-27-8-16(9-28-19)35-11-15-3-4-17(7-18(15)23)37(2,32)33/h3-4,7-9,14H,5-6,10-13H2,1-2H3/t14-/m1/s1.
What are the key properties of [3-(trifluoromethyl)oxetan-3-yl] (3R)-4-[5-[(2-fluoro-4-methylsulfonylphenyl)methoxy]pyrimidin-2-yl]-3-methylpiperazine-1-carboxylate?
[3-(trifluoromethyl)oxetan-3-yl] (3R)-4-[5-[(2-fluoro-4-methylsulfonylphenyl)methoxy]pyrimidin-2-yl]-3-methylpiperazine-1-carboxylate has a molecular weight of 548.52 g/mol, XLogP of 2.58, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(trifluoromethyl)oxetan-3-yl] (3R)-4-[5-[(2-fluoro-4-methylsulfonylphenyl)methoxy]pyrimidin-2-yl]-3-methylpiperazine-1-carboxylate is sourced from PubChem (CID 58190324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).