benzyl (2S)-4-[2-(1-phenylpyrazol-3-yl)propan-2-yl]-2-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylate

C27H30F3N5O3 — CID 59108792

IUPACbenzyl (2S)-4-[2-(1-phenylpyrazol-3-yl)propan-2-yl]-2-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylate
SMILESCC(C)(c1ccn(-c2ccccc2)n1)N1CCN(C(=O)OCc2ccccc2)[C@H](C(=O)NCC(F)(F)F)C1
InChIInChI=1S/C27H30F3N5O3/c1-26(2,23-13-14-35(32-23)21-11-7-4-8-12-21)33-15-16-34(22(17-33)24(36)31-19-27(28,29)30)25(37)38-18-20-9-5-3-6-10-20/h3-14,22H,15-19H2,1-2H3,(H,31,36)/t22-/m0/s1
InChIKeyMQAIMZKVRWISPH-QFIPXVFZSA-N
MW529.56 g/mol
LogP4.11
Rot. Bonds7

About benzyl (2S)-4-[2-(1-phenylpyrazol-3-yl)propan-2-yl]-2-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylate

benzyl (2S)-4-[2-(1-phenylpyrazol-3-yl)propan-2-yl]-2-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylate (PubChem CID 59108792) has the molecular formula C27H30F3N5O3 and a molecular weight of 529.56 g/mol. Its IUPAC name is benzyl (2S)-4-[2-(1-phenylpyrazol-3-yl)propan-2-yl]-2-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2S)-4-[2-(1-phenylpyrazol-3-yl)propan-2-yl]-2-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylate
PubChem CID59108792
Molecular FormulaC27H30F3N5O3
Molecular Weight529.56 g/mol
Exact Mass529.23
IUPAC Namebenzyl (2S)-4-[2-(1-phenylpyrazol-3-yl)propan-2-yl]-2-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylate
SMILESCC(C)(c1ccn(-c2ccccc2)n1)N1CCN(C(=O)OCc2ccccc2)[C@H](C(=O)NCC(F)(F)F)C1
InChIInChI=1S/C27H30F3N5O3/c1-26(2,23-13-14-35(32-23)21-11-7-4-8-12-21)33-15-16-34(22(17-33)24(36)31-19-27(28,29)30)25(37)38-18-20-9-5-3-6-10-20/h3-14,22H,15-19H2,1-2H3,(H,31,36)/t22-/m0/s1
InChIKeyMQAIMZKVRWISPH-QFIPXVFZSA-N
XLogP4.11
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.56
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-4-[2-(1-phenylpyrazol-3-yl)propan-2-yl]-2-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylate?
The IUPAC name of benzyl (2S)-4-[2-(1-phenylpyrazol-3-yl)propan-2-yl]-2-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylate (CID 59108792) is benzyl (2S)-4-[2-(1-phenylpyrazol-3-yl)propan-2-yl]-2-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylate.
What is the SMILES notation for benzyl (2S)-4-[2-(1-phenylpyrazol-3-yl)propan-2-yl]-2-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylate?
The canonical SMILES for benzyl (2S)-4-[2-(1-phenylpyrazol-3-yl)propan-2-yl]-2-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylate is CC(C)(c1ccn(-c2ccccc2)n1)N1CCN(C(=O)OCc2ccccc2)[C@H](C(=O)NCC(F)(F)F)C1.
What is the InChIKey of benzyl (2S)-4-[2-(1-phenylpyrazol-3-yl)propan-2-yl]-2-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylate?
The InChIKey is MQAIMZKVRWISPH-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H30F3N5O3/c1-26(2,23-13-14-35(32-23)21-11-7-4-8-12-21)33-15-16-34(22(17-33)24(36)31-19-27(28,29)30)25(37)38-18-20-9-5-3-6-10-20/h3-14,22H,15-19H2,1-2H3,(H,31,36)/t22-/m0/s1.
What are the key properties of benzyl (2S)-4-[2-(1-phenylpyrazol-3-yl)propan-2-yl]-2-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylate?
benzyl (2S)-4-[2-(1-phenylpyrazol-3-yl)propan-2-yl]-2-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylate has a molecular weight of 529.56 g/mol, XLogP of 4.11, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-4-[2-(1-phenylpyrazol-3-yl)propan-2-yl]-2-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylate is sourced from PubChem (CID 59108792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).