tert-butyl N-[2-(4-chlorophenyl)-4-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-4-oxobutyl]carbamate

C26H33ClFN3O3 — CID 22264909

IUPACtert-butyl N-[2-(4-chlorophenyl)-4-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-4-oxobutyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(CC(=O)N1CCN(Cc2ccc(F)cc2)CC1)c1ccc(Cl)cc1
InChIInChI=1S/C26H33ClFN3O3/c1-26(2,3)34-25(33)29-17-21(20-6-8-22(27)9-7-20)16-24(32)31-14-12-30(13-15-31)18-19-4-10-23(28)11-5-19/h4-11,21H,12-18H2,1-3H3,(H,29,33)
InChIKeyKUKRJWBODLOKKP-UHFFFAOYSA-N
MW490.02 g/mol
LogP4.82
Rot. Bonds7

About tert-butyl N-[2-(4-chlorophenyl)-4-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-4-oxobutyl]carbamate

tert-butyl N-[2-(4-chlorophenyl)-4-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-4-oxobutyl]carbamate (PubChem CID 22264909) has the molecular formula C26H33ClFN3O3 and a molecular weight of 490.02 g/mol. Its IUPAC name is tert-butyl N-[2-(4-chlorophenyl)-4-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-4-oxobutyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(4-chlorophenyl)-4-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-4-oxobutyl]carbamate
PubChem CID22264909
Molecular FormulaC26H33ClFN3O3
Molecular Weight490.02 g/mol
Exact Mass489.22
IUPAC Nametert-butyl N-[2-(4-chlorophenyl)-4-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-4-oxobutyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(CC(=O)N1CCN(Cc2ccc(F)cc2)CC1)c1ccc(Cl)cc1
InChIInChI=1S/C26H33ClFN3O3/c1-26(2,3)34-25(33)29-17-21(20-6-8-22(27)9-7-20)16-24(32)31-14-12-30(13-15-31)18-19-4-10-23(28)11-5-19/h4-11,21H,12-18H2,1-3H3,(H,29,33)
InChIKeyKUKRJWBODLOKKP-UHFFFAOYSA-N
XLogP4.82
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.02
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(4-chlorophenyl)-4-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-4-oxobutyl]carbamate?
The IUPAC name of tert-butyl N-[2-(4-chlorophenyl)-4-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-4-oxobutyl]carbamate (CID 22264909) is tert-butyl N-[2-(4-chlorophenyl)-4-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-4-oxobutyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(4-chlorophenyl)-4-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-4-oxobutyl]carbamate?
The canonical SMILES for tert-butyl N-[2-(4-chlorophenyl)-4-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-4-oxobutyl]carbamate is CC(C)(C)OC(=O)NCC(CC(=O)N1CCN(Cc2ccc(F)cc2)CC1)c1ccc(Cl)cc1.
What is the InChIKey of tert-butyl N-[2-(4-chlorophenyl)-4-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-4-oxobutyl]carbamate?
The InChIKey is KUKRJWBODLOKKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33ClFN3O3/c1-26(2,3)34-25(33)29-17-21(20-6-8-22(27)9-7-20)16-24(32)31-14-12-30(13-15-31)18-19-4-10-23(28)11-5-19/h4-11,21H,12-18H2,1-3H3,(H,29,33).
What are the key properties of tert-butyl N-[2-(4-chlorophenyl)-4-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-4-oxobutyl]carbamate?
tert-butyl N-[2-(4-chlorophenyl)-4-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-4-oxobutyl]carbamate has a molecular weight of 490.02 g/mol, XLogP of 4.82, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(4-chlorophenyl)-4-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-4-oxobutyl]carbamate is sourced from PubChem (CID 22264909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).