(1-benzylpiperidin-4-yl) (2S,6R)-4-[5-(difluoromethyl)pyrimidin-2-yl]-2,6-dimethylpiperazine-1-carboxylate

C24H31F2N5O2 — CID 166704668

IUPAC(1-benzylpiperidin-4-yl) (2S,6R)-4-[5-(difluoromethyl)pyrimidin-2-yl]-2,6-dimethylpiperazine-1-carboxylate
SMILESC[C@@H]1CN(c2ncc(C(F)F)cn2)C[C@H](C)N1C(=O)OC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C24H31F2N5O2/c1-17-14-30(23-27-12-20(13-28-23)22(25)26)15-18(2)31(17)24(32)33-21-8-10-29(11-9-21)16-19-6-4-3-5-7-19/h3-7,12-13,17-18,21-22H,8-11,14-16H2,1-2H3/t17-,18+
InChIKeyVCGDNBLTYUERHN-HDICACEKSA-N
MW459.54 g/mol
LogP4.11
Rot. Bonds5

About (1-benzylpiperidin-4-yl) (2S,6R)-4-[5-(difluoromethyl)pyrimidin-2-yl]-2,6-dimethylpiperazine-1-carboxylate

(1-benzylpiperidin-4-yl) (2S,6R)-4-[5-(difluoromethyl)pyrimidin-2-yl]-2,6-dimethylpiperazine-1-carboxylate (PubChem CID 166704668) has the molecular formula C24H31F2N5O2 and a molecular weight of 459.54 g/mol. Its IUPAC name is (1-benzylpiperidin-4-yl) (2S,6R)-4-[5-(difluoromethyl)pyrimidin-2-yl]-2,6-dimethylpiperazine-1-carboxylate.

Molecular Properties

Compound Name(1-benzylpiperidin-4-yl) (2S,6R)-4-[5-(difluoromethyl)pyrimidin-2-yl]-2,6-dimethylpiperazine-1-carboxylate
PubChem CID166704668
Molecular FormulaC24H31F2N5O2
Molecular Weight459.54 g/mol
Exact Mass459.24
IUPAC Name(1-benzylpiperidin-4-yl) (2S,6R)-4-[5-(difluoromethyl)pyrimidin-2-yl]-2,6-dimethylpiperazine-1-carboxylate
SMILESC[C@@H]1CN(c2ncc(C(F)F)cn2)C[C@H](C)N1C(=O)OC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C24H31F2N5O2/c1-17-14-30(23-27-12-20(13-28-23)22(25)26)15-18(2)31(17)24(32)33-21-8-10-29(11-9-21)16-19-6-4-3-5-7-19/h3-7,12-13,17-18,21-22H,8-11,14-16H2,1-2H3/t17-,18+
InChIKeyVCGDNBLTYUERHN-HDICACEKSA-N
XLogP4.11
TPSA61.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.54
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1-benzylpiperidin-4-yl) (2S,6R)-4-[5-(difluoromethyl)pyrimidin-2-yl]-2,6-dimethylpiperazine-1-carboxylate?
The IUPAC name of (1-benzylpiperidin-4-yl) (2S,6R)-4-[5-(difluoromethyl)pyrimidin-2-yl]-2,6-dimethylpiperazine-1-carboxylate (CID 166704668) is (1-benzylpiperidin-4-yl) (2S,6R)-4-[5-(difluoromethyl)pyrimidin-2-yl]-2,6-dimethylpiperazine-1-carboxylate.
What is the SMILES notation for (1-benzylpiperidin-4-yl) (2S,6R)-4-[5-(difluoromethyl)pyrimidin-2-yl]-2,6-dimethylpiperazine-1-carboxylate?
The canonical SMILES for (1-benzylpiperidin-4-yl) (2S,6R)-4-[5-(difluoromethyl)pyrimidin-2-yl]-2,6-dimethylpiperazine-1-carboxylate is C[C@@H]1CN(c2ncc(C(F)F)cn2)C[C@H](C)N1C(=O)OC1CCN(Cc2ccccc2)CC1.
What is the InChIKey of (1-benzylpiperidin-4-yl) (2S,6R)-4-[5-(difluoromethyl)pyrimidin-2-yl]-2,6-dimethylpiperazine-1-carboxylate?
The InChIKey is VCGDNBLTYUERHN-HDICACEKSA-N. The full InChI is InChI=1S/C24H31F2N5O2/c1-17-14-30(23-27-12-20(13-28-23)22(25)26)15-18(2)31(17)24(32)33-21-8-10-29(11-9-21)16-19-6-4-3-5-7-19/h3-7,12-13,17-18,21-22H,8-11,14-16H2,1-2H3/t17-,18+.
What are the key properties of (1-benzylpiperidin-4-yl) (2S,6R)-4-[5-(difluoromethyl)pyrimidin-2-yl]-2,6-dimethylpiperazine-1-carboxylate?
(1-benzylpiperidin-4-yl) (2S,6R)-4-[5-(difluoromethyl)pyrimidin-2-yl]-2,6-dimethylpiperazine-1-carboxylate has a molecular weight of 459.54 g/mol, XLogP of 4.11, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-benzylpiperidin-4-yl) (2S,6R)-4-[5-(difluoromethyl)pyrimidin-2-yl]-2,6-dimethylpiperazine-1-carboxylate is sourced from PubChem (CID 166704668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).