tert-butyl 4-[(5S)-3-oxo-5-(2-phenylethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]piperidine-1-carboxylate

C31H38F3N3O4 — CID 122600664

IUPACtert-butyl 4-[(5S)-3-oxo-5-(2-phenylethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(=O)N2CC(=O)N(Cc3cccc(C(F)(F)F)c3)[C@@H](CCc3ccccc3)C2)CC1
InChIInChI=1S/C31H38F3N3O4/c1-30(2,3)41-29(40)35-16-14-24(15-17-35)28(39)36-20-26(13-12-22-8-5-4-6-9-22)37(27(38)21-36)19-23-10-7-11-25(18-23)31(32,33)34/h4-11,18,24,26H,12-17,19-21H2,1-3H3/t26-/m0/s1
InChIKeyGIMROKUHYJFAPV-SANMLTNESA-N
MW573.66 g/mol
LogP5.52
Rot. Bonds6

About tert-butyl 4-[(5S)-3-oxo-5-(2-phenylethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]piperidine-1-carboxylate

tert-butyl 4-[(5S)-3-oxo-5-(2-phenylethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]piperidine-1-carboxylate (PubChem CID 122600664) has the molecular formula C31H38F3N3O4 and a molecular weight of 573.66 g/mol. Its IUPAC name is tert-butyl 4-[(5S)-3-oxo-5-(2-phenylethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(5S)-3-oxo-5-(2-phenylethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]piperidine-1-carboxylate
PubChem CID122600664
Molecular FormulaC31H38F3N3O4
Molecular Weight573.66 g/mol
Exact Mass573.28
IUPAC Nametert-butyl 4-[(5S)-3-oxo-5-(2-phenylethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(=O)N2CC(=O)N(Cc3cccc(C(F)(F)F)c3)[C@@H](CCc3ccccc3)C2)CC1
InChIInChI=1S/C31H38F3N3O4/c1-30(2,3)41-29(40)35-16-14-24(15-17-35)28(39)36-20-26(13-12-22-8-5-4-6-9-22)37(27(38)21-36)19-23-10-7-11-25(18-23)31(32,33)34/h4-11,18,24,26H,12-17,19-21H2,1-3H3/t26-/m0/s1
InChIKeyGIMROKUHYJFAPV-SANMLTNESA-N
XLogP5.52
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.66
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(5S)-3-oxo-5-(2-phenylethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(5S)-3-oxo-5-(2-phenylethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]piperidine-1-carboxylate (CID 122600664) is tert-butyl 4-[(5S)-3-oxo-5-(2-phenylethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(5S)-3-oxo-5-(2-phenylethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(5S)-3-oxo-5-(2-phenylethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(C(=O)N2CC(=O)N(Cc3cccc(C(F)(F)F)c3)[C@@H](CCc3ccccc3)C2)CC1.
What is the InChIKey of tert-butyl 4-[(5S)-3-oxo-5-(2-phenylethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]piperidine-1-carboxylate?
The InChIKey is GIMROKUHYJFAPV-SANMLTNESA-N. The full InChI is InChI=1S/C31H38F3N3O4/c1-30(2,3)41-29(40)35-16-14-24(15-17-35)28(39)36-20-26(13-12-22-8-5-4-6-9-22)37(27(38)21-36)19-23-10-7-11-25(18-23)31(32,33)34/h4-11,18,24,26H,12-17,19-21H2,1-3H3/t26-/m0/s1.
What are the key properties of tert-butyl 4-[(5S)-3-oxo-5-(2-phenylethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]piperidine-1-carboxylate?
tert-butyl 4-[(5S)-3-oxo-5-(2-phenylethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]piperidine-1-carboxylate has a molecular weight of 573.66 g/mol, XLogP of 5.52, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(5S)-3-oxo-5-(2-phenylethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]piperidine-1-carboxylate is sourced from PubChem (CID 122600664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).