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

C32H40F3N3O4 — CID 122600980

IUPACtert-butyl N-[1-[(5S)-3-oxo-5-(2-phenylethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)NC1(C(=O)N2CC(=O)N(Cc3cccc(C(F)(F)F)c3)[C@@H](CCc3ccccc3)C2)CCCCC1
InChIInChI=1S/C32H40F3N3O4/c1-30(2,3)42-29(41)36-31(17-8-5-9-18-31)28(40)37-21-26(16-15-23-11-6-4-7-12-23)38(27(39)22-37)20-24-13-10-14-25(19-24)32(33,34)35/h4,6-7,10-14,19,26H,5,8-9,15-18,20-22H2,1-3H3,(H,36,41)/t26-/m0/s1
InChIKeyLVPKLBPCACYDJP-SANMLTNESA-N
MW587.68 g/mol
LogP6.11
Rot. Bonds7

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

tert-butyl N-[1-[(5S)-3-oxo-5-(2-phenylethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]cyclohexyl]carbamate (PubChem CID 122600980) has the molecular formula C32H40F3N3O4 and a molecular weight of 587.68 g/mol. Its IUPAC name is tert-butyl N-[1-[(5S)-3-oxo-5-(2-phenylethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]cyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[(5S)-3-oxo-5-(2-phenylethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]cyclohexyl]carbamate
PubChem CID122600980
Molecular FormulaC32H40F3N3O4
Molecular Weight587.68 g/mol
Exact Mass587.30
IUPAC Nametert-butyl N-[1-[(5S)-3-oxo-5-(2-phenylethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)NC1(C(=O)N2CC(=O)N(Cc3cccc(C(F)(F)F)c3)[C@@H](CCc3ccccc3)C2)CCCCC1
InChIInChI=1S/C32H40F3N3O4/c1-30(2,3)42-29(41)36-31(17-8-5-9-18-31)28(40)37-21-26(16-15-23-11-6-4-7-12-23)38(27(39)22-37)20-24-13-10-14-25(19-24)32(33,34)35/h4,6-7,10-14,19,26H,5,8-9,15-18,20-22H2,1-3H3,(H,36,41)/t26-/m0/s1
InChIKeyLVPKLBPCACYDJP-SANMLTNESA-N
XLogP6.11
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.68
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[(5S)-3-oxo-5-(2-phenylethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]cyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[1-[(5S)-3-oxo-5-(2-phenylethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]cyclohexyl]carbamate (CID 122600980) is tert-butyl N-[1-[(5S)-3-oxo-5-(2-phenylethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]cyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[(5S)-3-oxo-5-(2-phenylethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]cyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[1-[(5S)-3-oxo-5-(2-phenylethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]cyclohexyl]carbamate is CC(C)(C)OC(=O)NC1(C(=O)N2CC(=O)N(Cc3cccc(C(F)(F)F)c3)[C@@H](CCc3ccccc3)C2)CCCCC1.
What is the InChIKey of tert-butyl N-[1-[(5S)-3-oxo-5-(2-phenylethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]cyclohexyl]carbamate?
The InChIKey is LVPKLBPCACYDJP-SANMLTNESA-N. The full InChI is InChI=1S/C32H40F3N3O4/c1-30(2,3)42-29(41)36-31(17-8-5-9-18-31)28(40)37-21-26(16-15-23-11-6-4-7-12-23)38(27(39)22-37)20-24-13-10-14-25(19-24)32(33,34)35/h4,6-7,10-14,19,26H,5,8-9,15-18,20-22H2,1-3H3,(H,36,41)/t26-/m0/s1.
What are the key properties of tert-butyl N-[1-[(5S)-3-oxo-5-(2-phenylethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]cyclohexyl]carbamate?
tert-butyl N-[1-[(5S)-3-oxo-5-(2-phenylethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]cyclohexyl]carbamate has a molecular weight of 587.68 g/mol, XLogP of 6.11, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[(5S)-3-oxo-5-(2-phenylethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]cyclohexyl]carbamate is sourced from PubChem (CID 122600980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).