tert-butyl 4-[3-oxo-3-[(3R)-3-[[(2S)-2-[[4-(trifluoromethyl)phenyl]methoxycarbonyl]but-3-ynyl]carbamoyl]piperidin-1-yl]propyl]piperidine-1-carboxylate

C32H42F3N3O6 — CID 18734821

IUPACtert-butyl 4-[3-oxo-3-[(3R)-3-[[(2S)-2-[[4-(trifluoromethyl)phenyl]methoxycarbonyl]but-3-ynyl]carbamoyl]piperidin-1-yl]propyl]piperidine-1-carboxylate
SMILESC#C[C@@H](CNC(=O)[C@@H]1CCCN(C(=O)CCC2CCN(C(=O)OC(C)(C)C)CC2)C1)C(=O)OCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C32H42F3N3O6/c1-5-24(29(41)43-21-23-8-11-26(12-9-23)32(33,34)35)19-36-28(40)25-7-6-16-38(20-25)27(39)13-10-22-14-17-37(18-15-22)30(42)44-31(2,3)4/h1,8-9,11-12,22,24-25H,6-7,10,13-21H2,2-4H3,(H,36,40)/t24-,25+/m0/s1
InChIKeyUXITVMVQVFNBDR-LOSJGSFVSA-N
MW621.70 g/mol
LogP4.78
Rot. Bonds9

About tert-butyl 4-[3-oxo-3-[(3R)-3-[[(2S)-2-[[4-(trifluoromethyl)phenyl]methoxycarbonyl]but-3-ynyl]carbamoyl]piperidin-1-yl]propyl]piperidine-1-carboxylate

tert-butyl 4-[3-oxo-3-[(3R)-3-[[(2S)-2-[[4-(trifluoromethyl)phenyl]methoxycarbonyl]but-3-ynyl]carbamoyl]piperidin-1-yl]propyl]piperidine-1-carboxylate (PubChem CID 18734821) has the molecular formula C32H42F3N3O6 and a molecular weight of 621.70 g/mol. Its IUPAC name is tert-butyl 4-[3-oxo-3-[(3R)-3-[[(2S)-2-[[4-(trifluoromethyl)phenyl]methoxycarbonyl]but-3-ynyl]carbamoyl]piperidin-1-yl]propyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-oxo-3-[(3R)-3-[[(2S)-2-[[4-(trifluoromethyl)phenyl]methoxycarbonyl]but-3-ynyl]carbamoyl]piperidin-1-yl]propyl]piperidine-1-carboxylate
PubChem CID18734821
Molecular FormulaC32H42F3N3O6
Molecular Weight621.70 g/mol
Exact Mass621.30
IUPAC Nametert-butyl 4-[3-oxo-3-[(3R)-3-[[(2S)-2-[[4-(trifluoromethyl)phenyl]methoxycarbonyl]but-3-ynyl]carbamoyl]piperidin-1-yl]propyl]piperidine-1-carboxylate
SMILESC#C[C@@H](CNC(=O)[C@@H]1CCCN(C(=O)CCC2CCN(C(=O)OC(C)(C)C)CC2)C1)C(=O)OCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C32H42F3N3O6/c1-5-24(29(41)43-21-23-8-11-26(12-9-23)32(33,34)35)19-36-28(40)25-7-6-16-38(20-25)27(39)13-10-22-14-17-37(18-15-22)30(42)44-31(2,3)4/h1,8-9,11-12,22,24-25H,6-7,10,13-21H2,2-4H3,(H,36,40)/t24-,25+/m0/s1
InChIKeyUXITVMVQVFNBDR-LOSJGSFVSA-N
XLogP4.78
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500621.70
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-oxo-3-[(3R)-3-[[(2S)-2-[[4-(trifluoromethyl)phenyl]methoxycarbonyl]but-3-ynyl]carbamoyl]piperidin-1-yl]propyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-oxo-3-[(3R)-3-[[(2S)-2-[[4-(trifluoromethyl)phenyl]methoxycarbonyl]but-3-ynyl]carbamoyl]piperidin-1-yl]propyl]piperidine-1-carboxylate (CID 18734821) is tert-butyl 4-[3-oxo-3-[(3R)-3-[[(2S)-2-[[4-(trifluoromethyl)phenyl]methoxycarbonyl]but-3-ynyl]carbamoyl]piperidin-1-yl]propyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-oxo-3-[(3R)-3-[[(2S)-2-[[4-(trifluoromethyl)phenyl]methoxycarbonyl]but-3-ynyl]carbamoyl]piperidin-1-yl]propyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-oxo-3-[(3R)-3-[[(2S)-2-[[4-(trifluoromethyl)phenyl]methoxycarbonyl]but-3-ynyl]carbamoyl]piperidin-1-yl]propyl]piperidine-1-carboxylate is C#C[C@@H](CNC(=O)[C@@H]1CCCN(C(=O)CCC2CCN(C(=O)OC(C)(C)C)CC2)C1)C(=O)OCc1ccc(C(F)(F)F)cc1.
What is the InChIKey of tert-butyl 4-[3-oxo-3-[(3R)-3-[[(2S)-2-[[4-(trifluoromethyl)phenyl]methoxycarbonyl]but-3-ynyl]carbamoyl]piperidin-1-yl]propyl]piperidine-1-carboxylate?
The InChIKey is UXITVMVQVFNBDR-LOSJGSFVSA-N. The full InChI is InChI=1S/C32H42F3N3O6/c1-5-24(29(41)43-21-23-8-11-26(12-9-23)32(33,34)35)19-36-28(40)25-7-6-16-38(20-25)27(39)13-10-22-14-17-37(18-15-22)30(42)44-31(2,3)4/h1,8-9,11-12,22,24-25H,6-7,10,13-21H2,2-4H3,(H,36,40)/t24-,25+/m0/s1.
What are the key properties of tert-butyl 4-[3-oxo-3-[(3R)-3-[[(2S)-2-[[4-(trifluoromethyl)phenyl]methoxycarbonyl]but-3-ynyl]carbamoyl]piperidin-1-yl]propyl]piperidine-1-carboxylate?
tert-butyl 4-[3-oxo-3-[(3R)-3-[[(2S)-2-[[4-(trifluoromethyl)phenyl]methoxycarbonyl]but-3-ynyl]carbamoyl]piperidin-1-yl]propyl]piperidine-1-carboxylate has a molecular weight of 621.70 g/mol, XLogP of 4.78, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-oxo-3-[(3R)-3-[[(2S)-2-[[4-(trifluoromethyl)phenyl]methoxycarbonyl]but-3-ynyl]carbamoyl]piperidin-1-yl]propyl]piperidine-1-carboxylate is sourced from PubChem (CID 18734821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).