[1-[(4-fluorophenyl)methyl]piperidin-4-yl] (2S,6R)-4-(5-fluoropyrimidin-2-yl)-2,6-dimethylpiperazine-1-carboxylate

C23H29F2N5O2 — CID 166704483

IUPAC[1-[(4-fluorophenyl)methyl]piperidin-4-yl] (2S,6R)-4-(5-fluoropyrimidin-2-yl)-2,6-dimethylpiperazine-1-carboxylate
SMILESC[C@@H]1CN(c2ncc(F)cn2)C[C@H](C)N1C(=O)OC1CCN(Cc2ccc(F)cc2)CC1
InChIInChI=1S/C23H29F2N5O2/c1-16-13-29(22-26-11-20(25)12-27-22)14-17(2)30(16)23(31)32-21-7-9-28(10-8-21)15-18-3-5-19(24)6-4-18/h3-6,11-12,16-17,21H,7-10,13-15H2,1-2H3/t16-,17+
InChIKeyUMKFSQSOSRPCCC-CALCHBBNSA-N
MW445.51 g/mol
LogP3.45
Rot. Bonds4

About [1-[(4-fluorophenyl)methyl]piperidin-4-yl] (2S,6R)-4-(5-fluoropyrimidin-2-yl)-2,6-dimethylpiperazine-1-carboxylate

[1-[(4-fluorophenyl)methyl]piperidin-4-yl] (2S,6R)-4-(5-fluoropyrimidin-2-yl)-2,6-dimethylpiperazine-1-carboxylate (PubChem CID 166704483) has the molecular formula C23H29F2N5O2 and a molecular weight of 445.51 g/mol. Its IUPAC name is [1-[(4-fluorophenyl)methyl]piperidin-4-yl] (2S,6R)-4-(5-fluoropyrimidin-2-yl)-2,6-dimethylpiperazine-1-carboxylate.

Molecular Properties

Compound Name[1-[(4-fluorophenyl)methyl]piperidin-4-yl] (2S,6R)-4-(5-fluoropyrimidin-2-yl)-2,6-dimethylpiperazine-1-carboxylate
PubChem CID166704483
Molecular FormulaC23H29F2N5O2
Molecular Weight445.51 g/mol
Exact Mass445.23
IUPAC Name[1-[(4-fluorophenyl)methyl]piperidin-4-yl] (2S,6R)-4-(5-fluoropyrimidin-2-yl)-2,6-dimethylpiperazine-1-carboxylate
SMILESC[C@@H]1CN(c2ncc(F)cn2)C[C@H](C)N1C(=O)OC1CCN(Cc2ccc(F)cc2)CC1
InChIInChI=1S/C23H29F2N5O2/c1-16-13-29(22-26-11-20(25)12-27-22)14-17(2)30(16)23(31)32-21-7-9-28(10-8-21)15-18-3-5-19(24)6-4-18/h3-6,11-12,16-17,21H,7-10,13-15H2,1-2H3/t16-,17+
InChIKeyUMKFSQSOSRPCCC-CALCHBBNSA-N
XLogP3.45
TPSA61.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.51
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [1-[(4-fluorophenyl)methyl]piperidin-4-yl] (2S,6R)-4-(5-fluoropyrimidin-2-yl)-2,6-dimethylpiperazine-1-carboxylate?
The IUPAC name of [1-[(4-fluorophenyl)methyl]piperidin-4-yl] (2S,6R)-4-(5-fluoropyrimidin-2-yl)-2,6-dimethylpiperazine-1-carboxylate (CID 166704483) is [1-[(4-fluorophenyl)methyl]piperidin-4-yl] (2S,6R)-4-(5-fluoropyrimidin-2-yl)-2,6-dimethylpiperazine-1-carboxylate.
What is the SMILES notation for [1-[(4-fluorophenyl)methyl]piperidin-4-yl] (2S,6R)-4-(5-fluoropyrimidin-2-yl)-2,6-dimethylpiperazine-1-carboxylate?
The canonical SMILES for [1-[(4-fluorophenyl)methyl]piperidin-4-yl] (2S,6R)-4-(5-fluoropyrimidin-2-yl)-2,6-dimethylpiperazine-1-carboxylate is C[C@@H]1CN(c2ncc(F)cn2)C[C@H](C)N1C(=O)OC1CCN(Cc2ccc(F)cc2)CC1.
What is the InChIKey of [1-[(4-fluorophenyl)methyl]piperidin-4-yl] (2S,6R)-4-(5-fluoropyrimidin-2-yl)-2,6-dimethylpiperazine-1-carboxylate?
The InChIKey is UMKFSQSOSRPCCC-CALCHBBNSA-N. The full InChI is InChI=1S/C23H29F2N5O2/c1-16-13-29(22-26-11-20(25)12-27-22)14-17(2)30(16)23(31)32-21-7-9-28(10-8-21)15-18-3-5-19(24)6-4-18/h3-6,11-12,16-17,21H,7-10,13-15H2,1-2H3/t16-,17+.
What are the key properties of [1-[(4-fluorophenyl)methyl]piperidin-4-yl] (2S,6R)-4-(5-fluoropyrimidin-2-yl)-2,6-dimethylpiperazine-1-carboxylate?
[1-[(4-fluorophenyl)methyl]piperidin-4-yl] (2S,6R)-4-(5-fluoropyrimidin-2-yl)-2,6-dimethylpiperazine-1-carboxylate has a molecular weight of 445.51 g/mol, XLogP of 3.45, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(4-fluorophenyl)methyl]piperidin-4-yl] (2S,6R)-4-(5-fluoropyrimidin-2-yl)-2,6-dimethylpiperazine-1-carboxylate is sourced from PubChem (CID 166704483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).