benzyl N-[6-[4-(4-fluorophenyl)piperidin-1-yl]-6-oxohexyl]carbamate

C25H31FN2O3 — CID 44764839

IUPACbenzyl N-[6-[4-(4-fluorophenyl)piperidin-1-yl]-6-oxohexyl]carbamate
SMILESO=C(NCCCCCC(=O)N1CCC(c2ccc(F)cc2)CC1)OCc1ccccc1
InChIInChI=1S/C25H31FN2O3/c26-23-12-10-21(11-13-23)22-14-17-28(18-15-22)24(29)9-5-2-6-16-27-25(30)31-19-20-7-3-1-4-8-20/h1,3-4,7-8,10-13,22H,2,5-6,9,14-19H2,(H,27,30)
InChIKeyGTVJFKAPPZAHFH-UHFFFAOYSA-N
MW426.53 g/mol
LogP5.02
Rot. Bonds9

About benzyl N-[6-[4-(4-fluorophenyl)piperidin-1-yl]-6-oxohexyl]carbamate

benzyl N-[6-[4-(4-fluorophenyl)piperidin-1-yl]-6-oxohexyl]carbamate (PubChem CID 44764839) has the molecular formula C25H31FN2O3 and a molecular weight of 426.53 g/mol. Its IUPAC name is benzyl N-[6-[4-(4-fluorophenyl)piperidin-1-yl]-6-oxohexyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[6-[4-(4-fluorophenyl)piperidin-1-yl]-6-oxohexyl]carbamate
PubChem CID44764839
Molecular FormulaC25H31FN2O3
Molecular Weight426.53 g/mol
Exact Mass426.23
IUPAC Namebenzyl N-[6-[4-(4-fluorophenyl)piperidin-1-yl]-6-oxohexyl]carbamate
SMILESO=C(NCCCCCC(=O)N1CCC(c2ccc(F)cc2)CC1)OCc1ccccc1
InChIInChI=1S/C25H31FN2O3/c26-23-12-10-21(11-13-23)22-14-17-28(18-15-22)24(29)9-5-2-6-16-27-25(30)31-19-20-7-3-1-4-8-20/h1,3-4,7-8,10-13,22H,2,5-6,9,14-19H2,(H,27,30)
InChIKeyGTVJFKAPPZAHFH-UHFFFAOYSA-N
XLogP5.02
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.53
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[6-[4-(4-fluorophenyl)piperidin-1-yl]-6-oxohexyl]carbamate?
The IUPAC name of benzyl N-[6-[4-(4-fluorophenyl)piperidin-1-yl]-6-oxohexyl]carbamate (CID 44764839) is benzyl N-[6-[4-(4-fluorophenyl)piperidin-1-yl]-6-oxohexyl]carbamate.
What is the SMILES notation for benzyl N-[6-[4-(4-fluorophenyl)piperidin-1-yl]-6-oxohexyl]carbamate?
The canonical SMILES for benzyl N-[6-[4-(4-fluorophenyl)piperidin-1-yl]-6-oxohexyl]carbamate is O=C(NCCCCCC(=O)N1CCC(c2ccc(F)cc2)CC1)OCc1ccccc1.
What is the InChIKey of benzyl N-[6-[4-(4-fluorophenyl)piperidin-1-yl]-6-oxohexyl]carbamate?
The InChIKey is GTVJFKAPPZAHFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31FN2O3/c26-23-12-10-21(11-13-23)22-14-17-28(18-15-22)24(29)9-5-2-6-16-27-25(30)31-19-20-7-3-1-4-8-20/h1,3-4,7-8,10-13,22H,2,5-6,9,14-19H2,(H,27,30).
What are the key properties of benzyl N-[6-[4-(4-fluorophenyl)piperidin-1-yl]-6-oxohexyl]carbamate?
benzyl N-[6-[4-(4-fluorophenyl)piperidin-1-yl]-6-oxohexyl]carbamate has a molecular weight of 426.53 g/mol, XLogP of 5.02, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[6-[4-(4-fluorophenyl)piperidin-1-yl]-6-oxohexyl]carbamate is sourced from PubChem (CID 44764839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).