tert-butyl 4-[3-methoxy-1-[4-[(1S)-1-[(2,2,2-trifluoroacetyl)amino]ethyl]phenyl]propyl]piperazine-1-carboxylate

C23H34F3N3O4 — CID 135142310

IUPACtert-butyl 4-[3-methoxy-1-[4-[(1S)-1-[(2,2,2-trifluoroacetyl)amino]ethyl]phenyl]propyl]piperazine-1-carboxylate
SMILESCOCCC(c1ccc([C@H](C)NC(=O)C(F)(F)F)cc1)N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C23H34F3N3O4/c1-16(27-20(30)23(24,25)26)17-6-8-18(9-7-17)19(10-15-32-5)28-11-13-29(14-12-28)21(31)33-22(2,3)4/h6-9,16,19H,10-15H2,1-5H3,(H,27,30)/t16-,19?/m0/s1
InChIKeyORAKJUSEGHCLMU-UCFFOFKASA-N
MW473.54 g/mol
LogP4.06
Rot. Bonds7

About tert-butyl 4-[3-methoxy-1-[4-[(1S)-1-[(2,2,2-trifluoroacetyl)amino]ethyl]phenyl]propyl]piperazine-1-carboxylate

tert-butyl 4-[3-methoxy-1-[4-[(1S)-1-[(2,2,2-trifluoroacetyl)amino]ethyl]phenyl]propyl]piperazine-1-carboxylate (PubChem CID 135142310) has the molecular formula C23H34F3N3O4 and a molecular weight of 473.54 g/mol. Its IUPAC name is tert-butyl 4-[3-methoxy-1-[4-[(1S)-1-[(2,2,2-trifluoroacetyl)amino]ethyl]phenyl]propyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-methoxy-1-[4-[(1S)-1-[(2,2,2-trifluoroacetyl)amino]ethyl]phenyl]propyl]piperazine-1-carboxylate
PubChem CID135142310
Molecular FormulaC23H34F3N3O4
Molecular Weight473.54 g/mol
Exact Mass473.25
IUPAC Nametert-butyl 4-[3-methoxy-1-[4-[(1S)-1-[(2,2,2-trifluoroacetyl)amino]ethyl]phenyl]propyl]piperazine-1-carboxylate
SMILESCOCCC(c1ccc([C@H](C)NC(=O)C(F)(F)F)cc1)N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C23H34F3N3O4/c1-16(27-20(30)23(24,25)26)17-6-8-18(9-7-17)19(10-15-32-5)28-11-13-29(14-12-28)21(31)33-22(2,3)4/h6-9,16,19H,10-15H2,1-5H3,(H,27,30)/t16-,19?/m0/s1
InChIKeyORAKJUSEGHCLMU-UCFFOFKASA-N
XLogP4.06
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.54
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl 4-[3-methoxy-1-[4-[(1S)-1-[(2,2,2-trifluoroacetyl)amino]ethyl]phenyl]propyl]piperazine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[[4-[(1S)-1-[(2,2,2-trifluoroacetyl)amino]ethyl]phenyl]methyl]piperazine-1-carboxylate
CID 126540077
tert-butyl 4-[1-[3-[1-(4-fluorophenyl)ethyl]imidazol-4-yl]-3-methoxypropyl]piperazine-1-carboxylate
CID 123915403
tert-butyl 4-[1-[4-(1-aminoethyl)phenyl]propyl]piperazine-1-carboxylate
CID 175168311
tert-butyl 4-(3-hydroxy-1-phenylpropyl)piperazine-1-carboxylate
CID 142661174
2,2,2-trifluoro-N-[1-[4-(1-piperazin-1-ylpropyl)phenyl]ethyl]acetamide
CID 174941765
tert-butyl 4-[(2S)-1-methoxypropan-2-yl]piperazine-1-carboxylate
CID 129370784
tert-butyl 4-[(1R)-2-amino-1-(4-methoxyphenyl)ethyl]piperazine-1-carboxylate
CID 28703897
4-[1-[4-[(1S)-1-aminoethyl]phenyl]-3-methoxypropyl]piperazine-1-carboxylic acid
CID 146442681
tert-butyl 4-[1,2-bis(4-methoxyphenyl)ethyl]piperazine-1-carboxylate;ethane
CID 143935572
sodium;tert-butyl 4-[1-[3-[(1R)-1-(4-fluorophenyl)ethyl]imidazol-4-yl]-3-hydroxypropyl]piperazine-1-carboxylate;tert-butyl 4-[1-[3-[(1R)-1-(4-fluorophenyl)ethyl]imidazol-4-yl]-3-methoxypropyl]piperazine-1-carboxylate;hydride;iodomethane
CID 160946459
2,2,2-trifluoro-N-[(1S)-1-[4-(3-methoxypropanoyl)phenyl]ethyl]acetamide
CID 135125596
tert-butyl 4-[(1S)-2-amino-1-(4-bromophenyl)ethyl]piperazine-1-carboxylate
CID 28703969

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-methoxy-1-[4-[(1S)-1-[(2,2,2-trifluoroacetyl)amino]ethyl]phenyl]propyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-methoxy-1-[4-[(1S)-1-[(2,2,2-trifluoroacetyl)amino]ethyl]phenyl]propyl]piperazine-1-carboxylate (CID 135142310) is tert-butyl 4-[3-methoxy-1-[4-[(1S)-1-[(2,2,2-trifluoroacetyl)amino]ethyl]phenyl]propyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-methoxy-1-[4-[(1S)-1-[(2,2,2-trifluoroacetyl)amino]ethyl]phenyl]propyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-methoxy-1-[4-[(1S)-1-[(2,2,2-trifluoroacetyl)amino]ethyl]phenyl]propyl]piperazine-1-carboxylate is COCCC(c1ccc([C@H](C)NC(=O)C(F)(F)F)cc1)N1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[3-methoxy-1-[4-[(1S)-1-[(2,2,2-trifluoroacetyl)amino]ethyl]phenyl]propyl]piperazine-1-carboxylate?
The InChIKey is ORAKJUSEGHCLMU-UCFFOFKASA-N. The full InChI is InChI=1S/C23H34F3N3O4/c1-16(27-20(30)23(24,25)26)17-6-8-18(9-7-17)19(10-15-32-5)28-11-13-29(14-12-28)21(31)33-22(2,3)4/h6-9,16,19H,10-15H2,1-5H3,(H,27,30)/t16-,19?/m0/s1.
What are the key properties of tert-butyl 4-[3-methoxy-1-[4-[(1S)-1-[(2,2,2-trifluoroacetyl)amino]ethyl]phenyl]propyl]piperazine-1-carboxylate?
tert-butyl 4-[3-methoxy-1-[4-[(1S)-1-[(2,2,2-trifluoroacetyl)amino]ethyl]phenyl]propyl]piperazine-1-carboxylate has a molecular weight of 473.54 g/mol, XLogP of 4.06, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-methoxy-1-[4-[(1S)-1-[(2,2,2-trifluoroacetyl)amino]ethyl]phenyl]propyl]piperazine-1-carboxylate is sourced from PubChem (CID 135142310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).