tert-butyl 4-[1-(4-fluorophenyl)-2-(4-methylanilino)-2-oxoethyl]piperazine-1-carboxylate

C24H30FN3O3 — CID 171716497

IUPACtert-butyl 4-[1-(4-fluorophenyl)-2-(4-methylanilino)-2-oxoethyl]piperazine-1-carboxylate
SMILESCc1ccc(NC(=O)C(c2ccc(F)cc2)N2CCN(C(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C24H30FN3O3/c1-17-5-11-20(12-6-17)26-22(29)21(18-7-9-19(25)10-8-18)27-13-15-28(16-14-27)23(30)31-24(2,3)4/h5-12,21H,13-16H2,1-4H3,(H,26,29)
InChIKeyROLWMRCUIKTZQQ-UHFFFAOYSA-N
MW427.52 g/mol
LogP4.37
Rot. Bonds4

About tert-butyl 4-[1-(4-fluorophenyl)-2-(4-methylanilino)-2-oxoethyl]piperazine-1-carboxylate

tert-butyl 4-[1-(4-fluorophenyl)-2-(4-methylanilino)-2-oxoethyl]piperazine-1-carboxylate (PubChem CID 171716497) has the molecular formula C24H30FN3O3 and a molecular weight of 427.52 g/mol. Its IUPAC name is tert-butyl 4-[1-(4-fluorophenyl)-2-(4-methylanilino)-2-oxoethyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[1-(4-fluorophenyl)-2-(4-methylanilino)-2-oxoethyl]piperazine-1-carboxylate
PubChem CID171716497
Molecular FormulaC24H30FN3O3
Molecular Weight427.52 g/mol
Exact Mass427.23
IUPAC Nametert-butyl 4-[1-(4-fluorophenyl)-2-(4-methylanilino)-2-oxoethyl]piperazine-1-carboxylate
SMILESCc1ccc(NC(=O)C(c2ccc(F)cc2)N2CCN(C(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C24H30FN3O3/c1-17-5-11-20(12-6-17)26-22(29)21(18-7-9-19(25)10-8-18)27-13-15-28(16-14-27)23(30)31-24(2,3)4/h5-12,21H,13-16H2,1-4H3,(H,26,29)
InChIKeyROLWMRCUIKTZQQ-UHFFFAOYSA-N
XLogP4.37
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.52
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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2-(4-chlorophenyl)-N-(4-methylphenyl)-2-piperidin-1-ylacetamide
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tert-butyl 4-[1-[3-[1-(4-fluorophenyl)ethyl]imidazol-4-yl]ethyl]piperazine-1-carboxylate
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(2S)-2-[4-(2-chlorophenyl)piperazin-1-yl]-N-(4-fluorophenyl)-2-phenylacetamide
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tert-butyl 4-[(4-fluorophenyl)carbamoylamino]oxypiperidine-1-carboxylate
CID 86652735
tert-butyl 4-[N'-[2-(4-fluoroanilino)-2-oxoethyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
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tert-butyl 4-[4-[(4-fluorophenyl)carbamoyl]-1-(4-methylphenyl)pyrazol-5-yl]piperidine-1-carboxylate
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(2R)-2-(4-cyanophenyl)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]acetic acid
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-(4-fluorophenyl)-2-(4-methylanilino)-2-oxoethyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[1-(4-fluorophenyl)-2-(4-methylanilino)-2-oxoethyl]piperazine-1-carboxylate (CID 171716497) is tert-butyl 4-[1-(4-fluorophenyl)-2-(4-methylanilino)-2-oxoethyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[1-(4-fluorophenyl)-2-(4-methylanilino)-2-oxoethyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[1-(4-fluorophenyl)-2-(4-methylanilino)-2-oxoethyl]piperazine-1-carboxylate is Cc1ccc(NC(=O)C(c2ccc(F)cc2)N2CCN(C(=O)OC(C)(C)C)CC2)cc1.
What is the InChIKey of tert-butyl 4-[1-(4-fluorophenyl)-2-(4-methylanilino)-2-oxoethyl]piperazine-1-carboxylate?
The InChIKey is ROLWMRCUIKTZQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30FN3O3/c1-17-5-11-20(12-6-17)26-22(29)21(18-7-9-19(25)10-8-18)27-13-15-28(16-14-27)23(30)31-24(2,3)4/h5-12,21H,13-16H2,1-4H3,(H,26,29).
What are the key properties of tert-butyl 4-[1-(4-fluorophenyl)-2-(4-methylanilino)-2-oxoethyl]piperazine-1-carboxylate?
tert-butyl 4-[1-(4-fluorophenyl)-2-(4-methylanilino)-2-oxoethyl]piperazine-1-carboxylate has a molecular weight of 427.52 g/mol, XLogP of 4.37, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[1-(4-fluorophenyl)-2-(4-methylanilino)-2-oxoethyl]piperazine-1-carboxylate is sourced from PubChem (CID 171716497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).