tert-butyl (3S)-4-[(2,5-dichlorophenyl)methylcarbamoyl]-3-(4-fluoro-2-methylphenyl)piperazine-1-carboxylate

C24H28Cl2FN3O3 — CID 86593882

IUPACtert-butyl (3S)-4-[(2,5-dichlorophenyl)methylcarbamoyl]-3-(4-fluoro-2-methylphenyl)piperazine-1-carboxylate
SMILESCc1cc(F)ccc1[C@H]1CN(C(=O)OC(C)(C)C)CCN1C(=O)NCc1cc(Cl)ccc1Cl
InChIInChI=1S/C24H28Cl2FN3O3/c1-15-11-18(27)6-7-19(15)21-14-29(23(32)33-24(2,3)4)9-10-30(21)22(31)28-13-16-12-17(25)5-8-20(16)26/h5-8,11-12,21H,9-10,13-14H2,1-4H3,(H,28,31)/t21-/m1/s1
InChIKeyOFANEVBJMZBWKQ-OAQYLSRUSA-N
MW496.41 g/mol
LogP5.94
Rot. Bonds3

About tert-butyl (3S)-4-[(2,5-dichlorophenyl)methylcarbamoyl]-3-(4-fluoro-2-methylphenyl)piperazine-1-carboxylate

tert-butyl (3S)-4-[(2,5-dichlorophenyl)methylcarbamoyl]-3-(4-fluoro-2-methylphenyl)piperazine-1-carboxylate (PubChem CID 86593882) has the molecular formula C24H28Cl2FN3O3 and a molecular weight of 496.41 g/mol. Its IUPAC name is tert-butyl (3S)-4-[(2,5-dichlorophenyl)methylcarbamoyl]-3-(4-fluoro-2-methylphenyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-4-[(2,5-dichlorophenyl)methylcarbamoyl]-3-(4-fluoro-2-methylphenyl)piperazine-1-carboxylate
PubChem CID86593882
Molecular FormulaC24H28Cl2FN3O3
Molecular Weight496.41 g/mol
Exact Mass495.15
IUPAC Nametert-butyl (3S)-4-[(2,5-dichlorophenyl)methylcarbamoyl]-3-(4-fluoro-2-methylphenyl)piperazine-1-carboxylate
SMILESCc1cc(F)ccc1[C@H]1CN(C(=O)OC(C)(C)C)CCN1C(=O)NCc1cc(Cl)ccc1Cl
InChIInChI=1S/C24H28Cl2FN3O3/c1-15-11-18(27)6-7-19(15)21-14-29(23(32)33-24(2,3)4)9-10-30(21)22(31)28-13-16-12-17(25)5-8-20(16)26/h5-8,11-12,21H,9-10,13-14H2,1-4H3,(H,28,31)/t21-/m1/s1
InChIKeyOFANEVBJMZBWKQ-OAQYLSRUSA-N
XLogP5.94
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.41
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-4-[(2,5-dichlorophenyl)methylcarbamoyl]-3-(4-fluoro-2-methylphenyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-4-[(2,5-dichlorophenyl)methylcarbamoyl]-3-(4-fluoro-2-methylphenyl)piperazine-1-carboxylate (CID 86593882) is tert-butyl (3S)-4-[(2,5-dichlorophenyl)methylcarbamoyl]-3-(4-fluoro-2-methylphenyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-4-[(2,5-dichlorophenyl)methylcarbamoyl]-3-(4-fluoro-2-methylphenyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-4-[(2,5-dichlorophenyl)methylcarbamoyl]-3-(4-fluoro-2-methylphenyl)piperazine-1-carboxylate is Cc1cc(F)ccc1[C@H]1CN(C(=O)OC(C)(C)C)CCN1C(=O)NCc1cc(Cl)ccc1Cl.
What is the InChIKey of tert-butyl (3S)-4-[(2,5-dichlorophenyl)methylcarbamoyl]-3-(4-fluoro-2-methylphenyl)piperazine-1-carboxylate?
The InChIKey is OFANEVBJMZBWKQ-OAQYLSRUSA-N. The full InChI is InChI=1S/C24H28Cl2FN3O3/c1-15-11-18(27)6-7-19(15)21-14-29(23(32)33-24(2,3)4)9-10-30(21)22(31)28-13-16-12-17(25)5-8-20(16)26/h5-8,11-12,21H,9-10,13-14H2,1-4H3,(H,28,31)/t21-/m1/s1.
What are the key properties of tert-butyl (3S)-4-[(2,5-dichlorophenyl)methylcarbamoyl]-3-(4-fluoro-2-methylphenyl)piperazine-1-carboxylate?
tert-butyl (3S)-4-[(2,5-dichlorophenyl)methylcarbamoyl]-3-(4-fluoro-2-methylphenyl)piperazine-1-carboxylate has a molecular weight of 496.41 g/mol, XLogP of 5.94, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-4-[(2,5-dichlorophenyl)methylcarbamoyl]-3-(4-fluoro-2-methylphenyl)piperazine-1-carboxylate is sourced from PubChem (CID 86593882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).