1-fluorobutyl 4-[[4-[2-(4-chlorophenyl)-6-(hydroxymethyl)phenyl]phenyl]methyl]piperazine-1-carboxylate

C29H32ClFN2O3 — CID 69499493

IUPAC1-fluorobutyl 4-[[4-[2-(4-chlorophenyl)-6-(hydroxymethyl)phenyl]phenyl]methyl]piperazine-1-carboxylate
SMILESCCCC(F)OC(=O)N1CCN(Cc2ccc(-c3c(CO)cccc3-c3ccc(Cl)cc3)cc2)CC1
InChIInChI=1S/C29H32ClFN2O3/c1-2-4-27(31)36-29(35)33-17-15-32(16-18-33)19-21-7-9-23(10-8-21)28-24(20-34)5-3-6-26(28)22-11-13-25(30)14-12-22/h3,5-14,27,34H,2,4,15-20H2,1H3
InChIKeyUXLIGFHDJJTMLV-UHFFFAOYSA-N
MW511.04 g/mol
LogP6.52
Rot. Bonds8

About 1-fluorobutyl 4-[[4-[2-(4-chlorophenyl)-6-(hydroxymethyl)phenyl]phenyl]methyl]piperazine-1-carboxylate

1-fluorobutyl 4-[[4-[2-(4-chlorophenyl)-6-(hydroxymethyl)phenyl]phenyl]methyl]piperazine-1-carboxylate (PubChem CID 69499493) has the molecular formula C29H32ClFN2O3 and a molecular weight of 511.04 g/mol. Its IUPAC name is 1-fluorobutyl 4-[[4-[2-(4-chlorophenyl)-6-(hydroxymethyl)phenyl]phenyl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Name1-fluorobutyl 4-[[4-[2-(4-chlorophenyl)-6-(hydroxymethyl)phenyl]phenyl]methyl]piperazine-1-carboxylate
PubChem CID69499493
Molecular FormulaC29H32ClFN2O3
Molecular Weight511.04 g/mol
Exact Mass510.21
IUPAC Name1-fluorobutyl 4-[[4-[2-(4-chlorophenyl)-6-(hydroxymethyl)phenyl]phenyl]methyl]piperazine-1-carboxylate
SMILESCCCC(F)OC(=O)N1CCN(Cc2ccc(-c3c(CO)cccc3-c3ccc(Cl)cc3)cc2)CC1
InChIInChI=1S/C29H32ClFN2O3/c1-2-4-27(31)36-29(35)33-17-15-32(16-18-33)19-21-7-9-23(10-8-21)28-24(20-34)5-3-6-26(28)22-11-13-25(30)14-12-22/h3,5-14,27,34H,2,4,15-20H2,1H3
InChIKeyUXLIGFHDJJTMLV-UHFFFAOYSA-N
XLogP6.52
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.04
LogP ≤ 56.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-fluorobutyl 4-[[4-[2-(4-chlorophenyl)-6-(hydroxymethyl)phenyl]phenyl]methyl]piperazine-1-carboxylate?
The IUPAC name of 1-fluorobutyl 4-[[4-[2-(4-chlorophenyl)-6-(hydroxymethyl)phenyl]phenyl]methyl]piperazine-1-carboxylate (CID 69499493) is 1-fluorobutyl 4-[[4-[2-(4-chlorophenyl)-6-(hydroxymethyl)phenyl]phenyl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for 1-fluorobutyl 4-[[4-[2-(4-chlorophenyl)-6-(hydroxymethyl)phenyl]phenyl]methyl]piperazine-1-carboxylate?
The canonical SMILES for 1-fluorobutyl 4-[[4-[2-(4-chlorophenyl)-6-(hydroxymethyl)phenyl]phenyl]methyl]piperazine-1-carboxylate is CCCC(F)OC(=O)N1CCN(Cc2ccc(-c3c(CO)cccc3-c3ccc(Cl)cc3)cc2)CC1.
What is the InChIKey of 1-fluorobutyl 4-[[4-[2-(4-chlorophenyl)-6-(hydroxymethyl)phenyl]phenyl]methyl]piperazine-1-carboxylate?
The InChIKey is UXLIGFHDJJTMLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32ClFN2O3/c1-2-4-27(31)36-29(35)33-17-15-32(16-18-33)19-21-7-9-23(10-8-21)28-24(20-34)5-3-6-26(28)22-11-13-25(30)14-12-22/h3,5-14,27,34H,2,4,15-20H2,1H3.
What are the key properties of 1-fluorobutyl 4-[[4-[2-(4-chlorophenyl)-6-(hydroxymethyl)phenyl]phenyl]methyl]piperazine-1-carboxylate?
1-fluorobutyl 4-[[4-[2-(4-chlorophenyl)-6-(hydroxymethyl)phenyl]phenyl]methyl]piperazine-1-carboxylate has a molecular weight of 511.04 g/mol, XLogP of 6.52, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluorobutyl 4-[[4-[2-(4-chlorophenyl)-6-(hydroxymethyl)phenyl]phenyl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 69499493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).