tert-butyl (2S)-1-[3-[2-[[4-chloro-3-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]benzoyl]-methylamino]phenoxy]propyl]pyrrolidine-2-carboxylate

C33H34ClF3N4O4 — CID 68604968

IUPACtert-butyl (2S)-1-[3-[2-[[4-chloro-3-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]benzoyl]-methylamino]phenoxy]propyl]pyrrolidine-2-carboxylate
SMILESCN(C(=O)c1ccc(Cl)c(-c2cnc(C(F)(F)F)cc2C#N)c1)c1ccccc1OCCCN1CCC[C@H]1C(=O)OC(C)(C)C
InChIInChI=1S/C33H34ClF3N4O4/c1-32(2,3)45-31(43)27-10-7-14-41(27)15-8-16-44-28-11-6-5-9-26(28)40(4)30(42)21-12-13-25(34)23(17-21)24-20-39-29(33(35,36)37)18-22(24)19-38/h5-6,9,11-13,17-18,20,27H,7-8,10,14-16H2,1-4H3/t27-/m0/s1
InChIKeyLGUSZRNZPVEPDX-MHZLTWQESA-N
MW643.11 g/mol
LogP7.14
Rot. Bonds9

About tert-butyl (2S)-1-[3-[2-[[4-chloro-3-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]benzoyl]-methylamino]phenoxy]propyl]pyrrolidine-2-carboxylate

tert-butyl (2S)-1-[3-[2-[[4-chloro-3-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]benzoyl]-methylamino]phenoxy]propyl]pyrrolidine-2-carboxylate (PubChem CID 68604968) has the molecular formula C33H34ClF3N4O4 and a molecular weight of 643.11 g/mol. Its IUPAC name is tert-butyl (2S)-1-[3-[2-[[4-chloro-3-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]benzoyl]-methylamino]phenoxy]propyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-1-[3-[2-[[4-chloro-3-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]benzoyl]-methylamino]phenoxy]propyl]pyrrolidine-2-carboxylate
PubChem CID68604968
Molecular FormulaC33H34ClF3N4O4
Molecular Weight643.11 g/mol
Exact Mass642.22
IUPAC Nametert-butyl (2S)-1-[3-[2-[[4-chloro-3-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]benzoyl]-methylamino]phenoxy]propyl]pyrrolidine-2-carboxylate
SMILESCN(C(=O)c1ccc(Cl)c(-c2cnc(C(F)(F)F)cc2C#N)c1)c1ccccc1OCCCN1CCC[C@H]1C(=O)OC(C)(C)C
InChIInChI=1S/C33H34ClF3N4O4/c1-32(2,3)45-31(43)27-10-7-14-41(27)15-8-16-44-28-11-6-5-9-26(28)40(4)30(42)21-12-13-25(34)23(17-21)24-20-39-29(33(35,36)37)18-22(24)19-38/h5-6,9,11-13,17-18,20,27H,7-8,10,14-16H2,1-4H3/t27-/m0/s1
InChIKeyLGUSZRNZPVEPDX-MHZLTWQESA-N
XLogP7.14
TPSA95.76 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.11
LogP ≤ 57.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl (2S)-1-[3-[2-[[4-chloro-3-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]benzoyl]-methylamino]phenoxy]propyl]pyrrolidine-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-1-[3-[2-[[4-chloro-3-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]benzoyl]-methylamino]phenoxy]propyl]pyrrolidine-2-carboxylate?
The IUPAC name of tert-butyl (2S)-1-[3-[2-[[4-chloro-3-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]benzoyl]-methylamino]phenoxy]propyl]pyrrolidine-2-carboxylate (CID 68604968) is tert-butyl (2S)-1-[3-[2-[[4-chloro-3-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]benzoyl]-methylamino]phenoxy]propyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for tert-butyl (2S)-1-[3-[2-[[4-chloro-3-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]benzoyl]-methylamino]phenoxy]propyl]pyrrolidine-2-carboxylate?
The canonical SMILES for tert-butyl (2S)-1-[3-[2-[[4-chloro-3-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]benzoyl]-methylamino]phenoxy]propyl]pyrrolidine-2-carboxylate is CN(C(=O)c1ccc(Cl)c(-c2cnc(C(F)(F)F)cc2C#N)c1)c1ccccc1OCCCN1CCC[C@H]1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-1-[3-[2-[[4-chloro-3-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]benzoyl]-methylamino]phenoxy]propyl]pyrrolidine-2-carboxylate?
The InChIKey is LGUSZRNZPVEPDX-MHZLTWQESA-N. The full InChI is InChI=1S/C33H34ClF3N4O4/c1-32(2,3)45-31(43)27-10-7-14-41(27)15-8-16-44-28-11-6-5-9-26(28)40(4)30(42)21-12-13-25(34)23(17-21)24-20-39-29(33(35,36)37)18-22(24)19-38/h5-6,9,11-13,17-18,20,27H,7-8,10,14-16H2,1-4H3/t27-/m0/s1.
What are the key properties of tert-butyl (2S)-1-[3-[2-[[4-chloro-3-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]benzoyl]-methylamino]phenoxy]propyl]pyrrolidine-2-carboxylate?
tert-butyl (2S)-1-[3-[2-[[4-chloro-3-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]benzoyl]-methylamino]phenoxy]propyl]pyrrolidine-2-carboxylate has a molecular weight of 643.11 g/mol, XLogP of 7.14, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-1-[3-[2-[[4-chloro-3-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]benzoyl]-methylamino]phenoxy]propyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 68604968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).