(1-benzylpiperidin-4-yl) 4-(4-cyano-2-fluorophenyl)piperazine-1-carboxylate

C24H27FN4O2 — CID 166704412

IUPAC(1-benzylpiperidin-4-yl) 4-(4-cyano-2-fluorophenyl)piperazine-1-carboxylate
SMILESN#Cc1ccc(N2CCN(C(=O)OC3CCN(Cc4ccccc4)CC3)CC2)c(F)c1
InChIInChI=1S/C24H27FN4O2/c25-22-16-20(17-26)6-7-23(22)28-12-14-29(15-13-28)24(30)31-21-8-10-27(11-9-21)18-19-4-2-1-3-5-19/h1-7,16,21H,8-15,18H2
InChIKeyCMLWUHMZSHBOBN-UHFFFAOYSA-N
MW422.50 g/mol
LogP3.62
Rot. Bonds4

About (1-benzylpiperidin-4-yl) 4-(4-cyano-2-fluorophenyl)piperazine-1-carboxylate

(1-benzylpiperidin-4-yl) 4-(4-cyano-2-fluorophenyl)piperazine-1-carboxylate (PubChem CID 166704412) has the molecular formula C24H27FN4O2 and a molecular weight of 422.50 g/mol. Its IUPAC name is (1-benzylpiperidin-4-yl) 4-(4-cyano-2-fluorophenyl)piperazine-1-carboxylate.

Molecular Properties

Compound Name(1-benzylpiperidin-4-yl) 4-(4-cyano-2-fluorophenyl)piperazine-1-carboxylate
PubChem CID166704412
Molecular FormulaC24H27FN4O2
Molecular Weight422.50 g/mol
Exact Mass422.21
IUPAC Name(1-benzylpiperidin-4-yl) 4-(4-cyano-2-fluorophenyl)piperazine-1-carboxylate
SMILESN#Cc1ccc(N2CCN(C(=O)OC3CCN(Cc4ccccc4)CC3)CC2)c(F)c1
InChIInChI=1S/C24H27FN4O2/c25-22-16-20(17-26)6-7-23(22)28-12-14-29(15-13-28)24(30)31-21-8-10-27(11-9-21)18-19-4-2-1-3-5-19/h1-7,16,21H,8-15,18H2
InChIKeyCMLWUHMZSHBOBN-UHFFFAOYSA-N
XLogP3.62
TPSA59.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.50
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-(4-cyano-2-fluorophenyl)piperazine-1-carboxylate
CID 6486814
3-[(1-benzylpiperidin-4-yl)amino]-4-fluorobenzonitrile
CID 21015031
3-fluoro-4-[4-(4-fluorobenzoyl)piperazin-1-yl]benzonitrile
CID 822324
1-benzyl-4-(2,4-difluorophenyl)piperazine
CID 110454865
4-(4-butanoylpiperazin-1-yl)-3-fluorobenzonitrile
CID 6486813
(3S)-1-(4-cyano-2-fluorophenyl)pyrrolidine-3-carboxylic acid
CID 94917986
4-[4-[2-(4-bromophenoxy)acetyl]piperazin-1-yl]-3-fluorobenzonitrile
CID 133282766
benzyl 4-(4-amino-2-fluorophenyl)piperazine-1-carboxylate
CID 24938727
3-fluoro-4-[4-[[4-[(1-oxo-2,3-dihydroisoindol-4-yl)oxymethyl]phenyl]methyl]piperazin-1-yl]benzonitrile
CID 153367665
4-[4-(benzenesulfonyl)piperazin-1-yl]-3-fluorobenzonitrile
CID 798190
1-[(4-cyanophenyl)methyl]piperidine-4-carboxylic acid;hydrochloride
CID 71432530
3-fluoro-4-(4-formylpiperidin-1-yl)benzonitrile
CID 62663101

Frequently Asked Questions

What is the IUPAC name of (1-benzylpiperidin-4-yl) 4-(4-cyano-2-fluorophenyl)piperazine-1-carboxylate?
The IUPAC name of (1-benzylpiperidin-4-yl) 4-(4-cyano-2-fluorophenyl)piperazine-1-carboxylate (CID 166704412) is (1-benzylpiperidin-4-yl) 4-(4-cyano-2-fluorophenyl)piperazine-1-carboxylate.
What is the SMILES notation for (1-benzylpiperidin-4-yl) 4-(4-cyano-2-fluorophenyl)piperazine-1-carboxylate?
The canonical SMILES for (1-benzylpiperidin-4-yl) 4-(4-cyano-2-fluorophenyl)piperazine-1-carboxylate is N#Cc1ccc(N2CCN(C(=O)OC3CCN(Cc4ccccc4)CC3)CC2)c(F)c1.
What is the InChIKey of (1-benzylpiperidin-4-yl) 4-(4-cyano-2-fluorophenyl)piperazine-1-carboxylate?
The InChIKey is CMLWUHMZSHBOBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN4O2/c25-22-16-20(17-26)6-7-23(22)28-12-14-29(15-13-28)24(30)31-21-8-10-27(11-9-21)18-19-4-2-1-3-5-19/h1-7,16,21H,8-15,18H2.
What are the key properties of (1-benzylpiperidin-4-yl) 4-(4-cyano-2-fluorophenyl)piperazine-1-carboxylate?
(1-benzylpiperidin-4-yl) 4-(4-cyano-2-fluorophenyl)piperazine-1-carboxylate has a molecular weight of 422.50 g/mol, XLogP of 3.62, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-benzylpiperidin-4-yl) 4-(4-cyano-2-fluorophenyl)piperazine-1-carboxylate is sourced from PubChem (CID 166704412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).