[1-benzyl-4-(difluoromethyl)piperidin-4-yl] (2R)-2-methyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate

C24H28F5N5O2 — CID 166704853

IUPAC[1-benzyl-4-(difluoromethyl)piperidin-4-yl] (2R)-2-methyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate
SMILESC[C@@H]1CN(c2ncc(C(F)(F)F)cn2)CCN1C(=O)OC1(C(F)F)CCN(Cc2ccccc2)CC1
InChIInChI=1S/C24H28F5N5O2/c1-17-15-33(21-30-13-19(14-31-21)24(27,28)29)11-12-34(17)22(35)36-23(20(25)26)7-9-32(10-8-23)16-18-5-3-2-4-6-18/h2-6,13-14,17,20H,7-12,15-16H2,1H3/t17-/m1/s1
InChIKeyVHYUPIQJAGDGLB-QGZVFWFLSA-N
MW513.51 g/mol
LogP4.44
Rot. Bonds5

About [1-benzyl-4-(difluoromethyl)piperidin-4-yl] (2R)-2-methyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate

[1-benzyl-4-(difluoromethyl)piperidin-4-yl] (2R)-2-methyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate (PubChem CID 166704853) has the molecular formula C24H28F5N5O2 and a molecular weight of 513.51 g/mol. Its IUPAC name is [1-benzyl-4-(difluoromethyl)piperidin-4-yl] (2R)-2-methyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Name[1-benzyl-4-(difluoromethyl)piperidin-4-yl] (2R)-2-methyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate
PubChem CID166704853
Molecular FormulaC24H28F5N5O2
Molecular Weight513.51 g/mol
Exact Mass513.22
IUPAC Name[1-benzyl-4-(difluoromethyl)piperidin-4-yl] (2R)-2-methyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate
SMILESC[C@@H]1CN(c2ncc(C(F)(F)F)cn2)CCN1C(=O)OC1(C(F)F)CCN(Cc2ccccc2)CC1
InChIInChI=1S/C24H28F5N5O2/c1-17-15-33(21-30-13-19(14-31-21)24(27,28)29)11-12-34(17)22(35)36-23(20(25)26)7-9-32(10-8-23)16-18-5-3-2-4-6-18/h2-6,13-14,17,20H,7-12,15-16H2,1H3/t17-/m1/s1
InChIKeyVHYUPIQJAGDGLB-QGZVFWFLSA-N
XLogP4.44
TPSA61.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.51
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[1-benzyl-4-(difluoromethyl)piperidin-4-yl] (2R)-4-(5-cyanopyrimidin-2-yl)-2-methylpiperazine-1-carboxylate
CID 166704846
(2S)-2-methyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylic acid
CID 174238746
tert-butyl (2S)-2-methyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate
CID 167442296
2-(4-benzylpiperazin-1-yl)-5-(trifluoromethyl)pyrimidine
CID 46838882
(2R)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-[5-(difluoromethoxy)pyrimidin-2-yl]-2-methylpiperazine-1-carboxamide
CID 129105269
(1-benzylpiperidin-4-yl) (2R)-4-(5-ethylsulfonylpyrimidin-2-yl)-2-methylpiperazine-1-carboxylate
CID 170745209
(2-benzyl-2-azaspiro[3.3]heptan-6-yl) 2-(hydroxymethyl)-6-methyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate
CID 170258242
(2S)-4-[4-amino-5-(trifluoromethyl)pyrimidin-2-yl]-N-[2-(1-benzylpiperidin-4-yl)ethyl]-2-methylpiperazine-1-carboxamide
CID 162370387
(2R,5S)-N-(2-benzyl-2-azaspiro[3.3]heptan-6-yl)-2,5-dimethyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxamide
CID 166071529
2-[(3R)-4-[2-(1-benzylpiperidin-4-yl)ethylcarbamoyl]-3-methylpiperazin-1-yl]-N,N-dimethylpyrimidine-5-carboxamide
CID 160537419
(1-benzylpiperidin-4-yl) (2R,6R)-4-(5-fluoropyrimidin-2-yl)-2,6-dimethylpiperazine-1-carboxylate
CID 166704572
(1-benzylpiperidin-4-yl) (2R,6S)-4-(5-hydroxypyrimidin-2-yl)-2,6-dimethylpiperazine-1-carboxylate
CID 167450317

Frequently Asked Questions

What is the IUPAC name of [1-benzyl-4-(difluoromethyl)piperidin-4-yl] (2R)-2-methyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate?
The IUPAC name of [1-benzyl-4-(difluoromethyl)piperidin-4-yl] (2R)-2-methyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate (CID 166704853) is [1-benzyl-4-(difluoromethyl)piperidin-4-yl] (2R)-2-methyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate.
What is the SMILES notation for [1-benzyl-4-(difluoromethyl)piperidin-4-yl] (2R)-2-methyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate?
The canonical SMILES for [1-benzyl-4-(difluoromethyl)piperidin-4-yl] (2R)-2-methyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate is C[C@@H]1CN(c2ncc(C(F)(F)F)cn2)CCN1C(=O)OC1(C(F)F)CCN(Cc2ccccc2)CC1.
What is the InChIKey of [1-benzyl-4-(difluoromethyl)piperidin-4-yl] (2R)-2-methyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate?
The InChIKey is VHYUPIQJAGDGLB-QGZVFWFLSA-N. The full InChI is InChI=1S/C24H28F5N5O2/c1-17-15-33(21-30-13-19(14-31-21)24(27,28)29)11-12-34(17)22(35)36-23(20(25)26)7-9-32(10-8-23)16-18-5-3-2-4-6-18/h2-6,13-14,17,20H,7-12,15-16H2,1H3/t17-/m1/s1.
What are the key properties of [1-benzyl-4-(difluoromethyl)piperidin-4-yl] (2R)-2-methyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate?
[1-benzyl-4-(difluoromethyl)piperidin-4-yl] (2R)-2-methyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate has a molecular weight of 513.51 g/mol, XLogP of 4.44, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-benzyl-4-(difluoromethyl)piperidin-4-yl] (2R)-2-methyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate is sourced from PubChem (CID 166704853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).