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

C22H25F3N4O6S — CID 58190365

IUPAC[3-(trifluoromethyl)oxetan-3-yl] (3R)-3-methyl-4-[5-[(4-methylsulfonylphenyl)methoxy]pyrimidin-2-yl]piperazine-1-carboxylate
SMILESC[C@@H]1CN(C(=O)OC2(C(F)(F)F)COC2)CCN1c1ncc(OCc2ccc(S(C)(=O)=O)cc2)cn1
InChIInChI=1S/C22H25F3N4O6S/c1-15-11-28(20(30)35-21(13-33-14-21)22(23,24)25)7-8-29(15)19-26-9-17(10-27-19)34-12-16-3-5-18(6-4-16)36(2,31)32/h3-6,9-10,15H,7-8,11-14H2,1-2H3/t15-/m1/s1
InChIKeyDMDGIVPCSSHBQL-OAHLLOKOSA-N
MW530.53 g/mol
LogP2.44
Rot. Bonds6

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

[3-(trifluoromethyl)oxetan-3-yl] (3R)-3-methyl-4-[5-[(4-methylsulfonylphenyl)methoxy]pyrimidin-2-yl]piperazine-1-carboxylate (PubChem CID 58190365) has the molecular formula C22H25F3N4O6S and a molecular weight of 530.53 g/mol. Its IUPAC name is [3-(trifluoromethyl)oxetan-3-yl] (3R)-3-methyl-4-[5-[(4-methylsulfonylphenyl)methoxy]pyrimidin-2-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Name[3-(trifluoromethyl)oxetan-3-yl] (3R)-3-methyl-4-[5-[(4-methylsulfonylphenyl)methoxy]pyrimidin-2-yl]piperazine-1-carboxylate
PubChem CID58190365
Molecular FormulaC22H25F3N4O6S
Molecular Weight530.53 g/mol
Exact Mass530.14
IUPAC Name[3-(trifluoromethyl)oxetan-3-yl] (3R)-3-methyl-4-[5-[(4-methylsulfonylphenyl)methoxy]pyrimidin-2-yl]piperazine-1-carboxylate
SMILESC[C@@H]1CN(C(=O)OC2(C(F)(F)F)COC2)CCN1c1ncc(OCc2ccc(S(C)(=O)=O)cc2)cn1
InChIInChI=1S/C22H25F3N4O6S/c1-15-11-28(20(30)35-21(13-33-14-21)22(23,24)25)7-8-29(15)19-26-9-17(10-27-19)34-12-16-3-5-18(6-4-16)36(2,31)32/h3-6,9-10,15H,7-8,11-14H2,1-2H3/t15-/m1/s1
InChIKeyDMDGIVPCSSHBQL-OAHLLOKOSA-N
XLogP2.44
TPSA111.16 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.53
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

[3-(trifluoromethyl)oxetan-3-yl] (3R)-4-[5-[[2-fluoro-4-(methylsulfonylmethyl)phenyl]methoxy]pyrimidin-2-yl]-3-methylpiperazine-1-carboxylate
CID 58190330
2,2,2-trifluoro-N-[N-hydroxy-C-[3-methyl-4-[5-[(4-methylsulfonylphenyl)methoxy]pyrimidin-2-yl]piperazin-1-yl]carbonimidoyl]acetamide
CID 173040847
2-[(3R)-3-methyl-4-[5-[(4-methylsulfonylphenyl)methoxy]pyrimidin-2-yl]piperazin-1-yl]-5-(trifluoromethyl)-1,3,4-oxadiazole
CID 118722573
4-[5-[(2-fluoro-4-methylsulfonylphenyl)methoxy]pyrimidin-2-yl]-3-methylpiperazine-1-carboxylic acid
CID 123521757
tert-butyl (3R,5S)-3,5-dimethyl-4-[5-[(4-methylsulfonylphenyl)methoxy]pyrimidin-2-yl]piperazine-1-carboxylate
CID 58190343
tert-butyl 4-[5-[(4-methylsulfonylphenyl)methoxy]pyrimidin-2-yl]piperazine-1-carboxylate
CID 51029601
3-[3-methyl-4-[5-[(4-methylsulfonylphenyl)methoxy]pyrimidin-2-yl]piperazin-1-yl]-5-propan-2-yl-1,2,4-oxadiazole
CID 67037548
tert-butyl (3R)-4-[5-[[2-fluoro-4-(methylsulfonylmethyl)phenyl]methoxy]pyrimidin-2-yl]-3-methylpiperazine-1-carboxylate
CID 58190325
tert-butyl (1R,4R)-5-[5-[(4-methylsulfonylphenyl)methoxy]pyrimidin-2-yl]-2,5-diazabicyclo[2.2.2]octane-2-carboxylate
CID 58190382
tert-butyl (1S,4R)-5-[5-[(4-methylsulfonylphenyl)methoxy]pyrimidin-2-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 51029878
tert-butyl 4-[5-[(4-bromo-2-fluorophenyl)methoxy]pyrimidin-2-yl]-3-methylpiperazine-1-carboxylate
CID 67037362
tert-butyl (3S)-3-methyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate
CID 167442298

Frequently Asked Questions

What is the IUPAC name of [3-(trifluoromethyl)oxetan-3-yl] (3R)-3-methyl-4-[5-[(4-methylsulfonylphenyl)methoxy]pyrimidin-2-yl]piperazine-1-carboxylate?
The IUPAC name of [3-(trifluoromethyl)oxetan-3-yl] (3R)-3-methyl-4-[5-[(4-methylsulfonylphenyl)methoxy]pyrimidin-2-yl]piperazine-1-carboxylate (CID 58190365) is [3-(trifluoromethyl)oxetan-3-yl] (3R)-3-methyl-4-[5-[(4-methylsulfonylphenyl)methoxy]pyrimidin-2-yl]piperazine-1-carboxylate.
What is the SMILES notation for [3-(trifluoromethyl)oxetan-3-yl] (3R)-3-methyl-4-[5-[(4-methylsulfonylphenyl)methoxy]pyrimidin-2-yl]piperazine-1-carboxylate?
The canonical SMILES for [3-(trifluoromethyl)oxetan-3-yl] (3R)-3-methyl-4-[5-[(4-methylsulfonylphenyl)methoxy]pyrimidin-2-yl]piperazine-1-carboxylate is C[C@@H]1CN(C(=O)OC2(C(F)(F)F)COC2)CCN1c1ncc(OCc2ccc(S(C)(=O)=O)cc2)cn1.
What is the InChIKey of [3-(trifluoromethyl)oxetan-3-yl] (3R)-3-methyl-4-[5-[(4-methylsulfonylphenyl)methoxy]pyrimidin-2-yl]piperazine-1-carboxylate?
The InChIKey is DMDGIVPCSSHBQL-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H25F3N4O6S/c1-15-11-28(20(30)35-21(13-33-14-21)22(23,24)25)7-8-29(15)19-26-9-17(10-27-19)34-12-16-3-5-18(6-4-16)36(2,31)32/h3-6,9-10,15H,7-8,11-14H2,1-2H3/t15-/m1/s1.
What are the key properties of [3-(trifluoromethyl)oxetan-3-yl] (3R)-3-methyl-4-[5-[(4-methylsulfonylphenyl)methoxy]pyrimidin-2-yl]piperazine-1-carboxylate?
[3-(trifluoromethyl)oxetan-3-yl] (3R)-3-methyl-4-[5-[(4-methylsulfonylphenyl)methoxy]pyrimidin-2-yl]piperazine-1-carboxylate has a molecular weight of 530.53 g/mol, XLogP of 2.44, 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)-3-methyl-4-[5-[(4-methylsulfonylphenyl)methoxy]pyrimidin-2-yl]piperazine-1-carboxylate is sourced from PubChem (CID 58190365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).