[1-benzyl-4-(difluoromethyl)piperidin-4-yl] (2R)-4-(5-cyanopyrimidin-2-yl)-2-methylpiperazine-1-carboxylate

C24H28F2N6O2 — CID 166704846

IUPAC[1-benzyl-4-(difluoromethyl)piperidin-4-yl] (2R)-4-(5-cyanopyrimidin-2-yl)-2-methylpiperazine-1-carboxylate
SMILESC[C@@H]1CN(c2ncc(C#N)cn2)CCN1C(=O)OC1(C(F)F)CCN(Cc2ccccc2)CC1
InChIInChI=1S/C24H28F2N6O2/c1-18-16-31(22-28-14-20(13-27)15-29-22)11-12-32(18)23(33)34-24(21(25)26)7-9-30(10-8-24)17-19-5-3-2-4-6-19/h2-6,14-15,18,21H,7-12,16-17H2,1H3/t18-/m1/s1
InChIKeyIXMHGLNPAKTGMR-GOSISDBHSA-N
MW470.52 g/mol
LogP3.30
Rot. Bonds5

About [1-benzyl-4-(difluoromethyl)piperidin-4-yl] (2R)-4-(5-cyanopyrimidin-2-yl)-2-methylpiperazine-1-carboxylate

[1-benzyl-4-(difluoromethyl)piperidin-4-yl] (2R)-4-(5-cyanopyrimidin-2-yl)-2-methylpiperazine-1-carboxylate (PubChem CID 166704846) has the molecular formula C24H28F2N6O2 and a molecular weight of 470.52 g/mol. Its IUPAC name is [1-benzyl-4-(difluoromethyl)piperidin-4-yl] (2R)-4-(5-cyanopyrimidin-2-yl)-2-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Name[1-benzyl-4-(difluoromethyl)piperidin-4-yl] (2R)-4-(5-cyanopyrimidin-2-yl)-2-methylpiperazine-1-carboxylate
PubChem CID166704846
Molecular FormulaC24H28F2N6O2
Molecular Weight470.52 g/mol
Exact Mass470.22
IUPAC Name[1-benzyl-4-(difluoromethyl)piperidin-4-yl] (2R)-4-(5-cyanopyrimidin-2-yl)-2-methylpiperazine-1-carboxylate
SMILESC[C@@H]1CN(c2ncc(C#N)cn2)CCN1C(=O)OC1(C(F)F)CCN(Cc2ccccc2)CC1
InChIInChI=1S/C24H28F2N6O2/c1-18-16-31(22-28-14-20(13-27)15-29-22)11-12-32(18)23(33)34-24(21(25)26)7-9-30(10-8-24)17-19-5-3-2-4-6-19/h2-6,14-15,18,21H,7-12,16-17H2,1H3/t18-/m1/s1
InChIKeyIXMHGLNPAKTGMR-GOSISDBHSA-N
XLogP3.30
TPSA85.59 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.52
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[1-benzyl-4-(difluoromethyl)piperidin-4-yl] (2R)-2-methyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate
CID 166704853
(1-benzylpiperidin-4-yl) (2R,5S)-4-(5-cyanopyrimidin-2-yl)-2,5-dimethylpiperazine-1-carboxylate
CID 166704506
(2R)-4-(5-cyanopyrimidin-2-yl)-N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-2-methylpiperazine-1-carboxamide
CID 166704456
(1-benzylpiperidin-4-yl) (2R)-4-(5-ethylsulfonylpyrimidin-2-yl)-2-methylpiperazine-1-carboxylate
CID 170745209
(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,6R)-4-(5-fluoropyrimidin-2-yl)-2,6-dimethylpiperazine-1-carboxylate
CID 166704572
(3R)-N-(1-benzylpiperidin-4-yl)-4-(5-cyanopyrimidin-2-yl)-3-methylpiperazine-1-carboxamide
CID 166704402
(1-benzylpiperidin-4-yl) (2R,6S)-4-(5-hydroxypyrimidin-2-yl)-2,6-dimethylpiperazine-1-carboxylate
CID 167450317
(2R)-4-(5-cyano-2-pyridinyl)-2-methylpiperazine-1-carboxylic acid
CID 175401707
2-[(3R)-4-[2-(1-benzylpiperidin-4-yl)ethylcarbamoyl]-3-methylpiperazin-1-yl]-N,N-dimethylpyrimidine-5-carboxamide
CID 160537419
4-(5-cyanopyrimidin-2-yl)-2,6-dimethylpiperazine-1-carbonyl chloride
CID 175337215
tert-butyl (2S)-4-(7-benzyl-2-chloro-3-cyano-6,8-dihydro-5H-1,7-naphthyridin-4-yl)-2-methylpiperazine-1-carboxylate
CID 156665611

Frequently Asked Questions

What is the IUPAC name of [1-benzyl-4-(difluoromethyl)piperidin-4-yl] (2R)-4-(5-cyanopyrimidin-2-yl)-2-methylpiperazine-1-carboxylate?
The IUPAC name of [1-benzyl-4-(difluoromethyl)piperidin-4-yl] (2R)-4-(5-cyanopyrimidin-2-yl)-2-methylpiperazine-1-carboxylate (CID 166704846) is [1-benzyl-4-(difluoromethyl)piperidin-4-yl] (2R)-4-(5-cyanopyrimidin-2-yl)-2-methylpiperazine-1-carboxylate.
What is the SMILES notation for [1-benzyl-4-(difluoromethyl)piperidin-4-yl] (2R)-4-(5-cyanopyrimidin-2-yl)-2-methylpiperazine-1-carboxylate?
The canonical SMILES for [1-benzyl-4-(difluoromethyl)piperidin-4-yl] (2R)-4-(5-cyanopyrimidin-2-yl)-2-methylpiperazine-1-carboxylate is C[C@@H]1CN(c2ncc(C#N)cn2)CCN1C(=O)OC1(C(F)F)CCN(Cc2ccccc2)CC1.
What is the InChIKey of [1-benzyl-4-(difluoromethyl)piperidin-4-yl] (2R)-4-(5-cyanopyrimidin-2-yl)-2-methylpiperazine-1-carboxylate?
The InChIKey is IXMHGLNPAKTGMR-GOSISDBHSA-N. The full InChI is InChI=1S/C24H28F2N6O2/c1-18-16-31(22-28-14-20(13-27)15-29-22)11-12-32(18)23(33)34-24(21(25)26)7-9-30(10-8-24)17-19-5-3-2-4-6-19/h2-6,14-15,18,21H,7-12,16-17H2,1H3/t18-/m1/s1.
What are the key properties of [1-benzyl-4-(difluoromethyl)piperidin-4-yl] (2R)-4-(5-cyanopyrimidin-2-yl)-2-methylpiperazine-1-carboxylate?
[1-benzyl-4-(difluoromethyl)piperidin-4-yl] (2R)-4-(5-cyanopyrimidin-2-yl)-2-methylpiperazine-1-carboxylate has a molecular weight of 470.52 g/mol, XLogP of 3.30, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-benzyl-4-(difluoromethyl)piperidin-4-yl] (2R)-4-(5-cyanopyrimidin-2-yl)-2-methylpiperazine-1-carboxylate is sourced from PubChem (CID 166704846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).