tert-butyl N-[3-[4-[2-(4-fluorophenyl)acetyl]piperazine-1-carbonyl]phenyl]carbamate

C24H28FN3O4 — CID 35368095

IUPACtert-butyl N-[3-[4-[2-(4-fluorophenyl)acetyl]piperazine-1-carbonyl]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cccc(C(=O)N2CCN(C(=O)Cc3ccc(F)cc3)CC2)c1
InChIInChI=1S/C24H28FN3O4/c1-24(2,3)32-23(31)26-20-6-4-5-18(16-20)22(30)28-13-11-27(12-14-28)21(29)15-17-7-9-19(25)10-8-17/h4-10,16H,11-15H2,1-3H3,(H,26,31)
InChIKeyFEECUGQQEMRSMP-UHFFFAOYSA-N
MW441.50 g/mol
LogP3.70
Rot. Bonds4

About tert-butyl N-[3-[4-[2-(4-fluorophenyl)acetyl]piperazine-1-carbonyl]phenyl]carbamate

tert-butyl N-[3-[4-[2-(4-fluorophenyl)acetyl]piperazine-1-carbonyl]phenyl]carbamate (PubChem CID 35368095) has the molecular formula C24H28FN3O4 and a molecular weight of 441.50 g/mol. Its IUPAC name is tert-butyl N-[3-[4-[2-(4-fluorophenyl)acetyl]piperazine-1-carbonyl]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[4-[2-(4-fluorophenyl)acetyl]piperazine-1-carbonyl]phenyl]carbamate
PubChem CID35368095
Molecular FormulaC24H28FN3O4
Molecular Weight441.50 g/mol
Exact Mass441.21
IUPAC Nametert-butyl N-[3-[4-[2-(4-fluorophenyl)acetyl]piperazine-1-carbonyl]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cccc(C(=O)N2CCN(C(=O)Cc3ccc(F)cc3)CC2)c1
InChIInChI=1S/C24H28FN3O4/c1-24(2,3)32-23(31)26-20-6-4-5-18(16-20)22(30)28-13-11-27(12-14-28)21(29)15-17-7-9-19(25)10-8-17/h4-10,16H,11-15H2,1-3H3,(H,26,31)
InChIKeyFEECUGQQEMRSMP-UHFFFAOYSA-N
XLogP3.70
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.50
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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tert-butyl N-[3-[4-(2-methylpropyl)piperazine-1-carbonyl]phenyl]carbamate
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tert-butyl N-[3-[4-(2-methylsulfonylethyl)piperazine-1-carbonyl]phenyl]carbamate
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tert-butyl N-[3-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]phenyl]carbamate
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tert-butyl N-[3-[4-(4-methoxyphenyl)piperazine-1-carbonyl]phenyl]carbamate
CID 9272112
tert-butyl N-[3-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)phenyl]carbamate
CID 60559054
tert-butyl N-[3-[4-[2-(dimethylamino)-2-oxoethyl]-1,4-diazepane-1-carbonyl]phenyl]carbamate
CID 55641535
tert-butyl N-[3-[[4-(pyrrolidine-1-carbonyl)phenyl]carbamoyl]phenyl]carbamate
CID 55532756
tert-butyl N-[3-[4-(cyclopropylcarbamoyl)piperidine-1-carbonyl]phenyl]carbamate
CID 55904279
tert-butyl N-[3-[4-(4-methylbenzoyl)piperidine-1-carbonyl]phenyl]carbamate
CID 60552319

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[4-[2-(4-fluorophenyl)acetyl]piperazine-1-carbonyl]phenyl]carbamate?
The IUPAC name of tert-butyl N-[3-[4-[2-(4-fluorophenyl)acetyl]piperazine-1-carbonyl]phenyl]carbamate (CID 35368095) is tert-butyl N-[3-[4-[2-(4-fluorophenyl)acetyl]piperazine-1-carbonyl]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[4-[2-(4-fluorophenyl)acetyl]piperazine-1-carbonyl]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[4-[2-(4-fluorophenyl)acetyl]piperazine-1-carbonyl]phenyl]carbamate is CC(C)(C)OC(=O)Nc1cccc(C(=O)N2CCN(C(=O)Cc3ccc(F)cc3)CC2)c1.
What is the InChIKey of tert-butyl N-[3-[4-[2-(4-fluorophenyl)acetyl]piperazine-1-carbonyl]phenyl]carbamate?
The InChIKey is FEECUGQQEMRSMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FN3O4/c1-24(2,3)32-23(31)26-20-6-4-5-18(16-20)22(30)28-13-11-27(12-14-28)21(29)15-17-7-9-19(25)10-8-17/h4-10,16H,11-15H2,1-3H3,(H,26,31).
What are the key properties of tert-butyl N-[3-[4-[2-(4-fluorophenyl)acetyl]piperazine-1-carbonyl]phenyl]carbamate?
tert-butyl N-[3-[4-[2-(4-fluorophenyl)acetyl]piperazine-1-carbonyl]phenyl]carbamate has a molecular weight of 441.50 g/mol, XLogP of 3.70, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[4-[2-(4-fluorophenyl)acetyl]piperazine-1-carbonyl]phenyl]carbamate is sourced from PubChem (CID 35368095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).