benzyl 4-[(2,2,2-trifluoroacetyl)-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]amino]piperidine-1-carboxylate

C19H21F6N3O4 — CID 22137537

IUPACbenzyl 4-[(2,2,2-trifluoroacetyl)-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]amino]piperidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCC(N(CCNC(=O)C(F)(F)F)C(=O)C(F)(F)F)CC1
InChIInChI=1S/C19H21F6N3O4/c20-18(21,22)15(29)26-8-11-28(16(30)19(23,24)25)14-6-9-27(10-7-14)17(31)32-12-13-4-2-1-3-5-13/h1-5,14H,6-12H2,(H,26,29)
InChIKeyXGCLMPIWOHZADQ-UHFFFAOYSA-N
MW469.38 g/mol
LogP2.86
Rot. Bonds6

About benzyl 4-[(2,2,2-trifluoroacetyl)-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]amino]piperidine-1-carboxylate

benzyl 4-[(2,2,2-trifluoroacetyl)-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]amino]piperidine-1-carboxylate (PubChem CID 22137537) has the molecular formula C19H21F6N3O4 and a molecular weight of 469.38 g/mol. Its IUPAC name is benzyl 4-[(2,2,2-trifluoroacetyl)-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[(2,2,2-trifluoroacetyl)-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]amino]piperidine-1-carboxylate
PubChem CID22137537
Molecular FormulaC19H21F6N3O4
Molecular Weight469.38 g/mol
Exact Mass469.14
IUPAC Namebenzyl 4-[(2,2,2-trifluoroacetyl)-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]amino]piperidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCC(N(CCNC(=O)C(F)(F)F)C(=O)C(F)(F)F)CC1
InChIInChI=1S/C19H21F6N3O4/c20-18(21,22)15(29)26-8-11-28(16(30)19(23,24)25)14-6-9-27(10-7-14)17(31)32-12-13-4-2-1-3-5-13/h1-5,14H,6-12H2,(H,26,29)
InChIKeyXGCLMPIWOHZADQ-UHFFFAOYSA-N
XLogP2.86
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.38
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of benzyl 4-[(2,2,2-trifluoroacetyl)-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]amino]piperidine-1-carboxylate?
The IUPAC name of benzyl 4-[(2,2,2-trifluoroacetyl)-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]amino]piperidine-1-carboxylate (CID 22137537) is benzyl 4-[(2,2,2-trifluoroacetyl)-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for benzyl 4-[(2,2,2-trifluoroacetyl)-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]amino]piperidine-1-carboxylate?
The canonical SMILES for benzyl 4-[(2,2,2-trifluoroacetyl)-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]amino]piperidine-1-carboxylate is O=C(OCc1ccccc1)N1CCC(N(CCNC(=O)C(F)(F)F)C(=O)C(F)(F)F)CC1.
What is the InChIKey of benzyl 4-[(2,2,2-trifluoroacetyl)-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]amino]piperidine-1-carboxylate?
The InChIKey is XGCLMPIWOHZADQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F6N3O4/c20-18(21,22)15(29)26-8-11-28(16(30)19(23,24)25)14-6-9-27(10-7-14)17(31)32-12-13-4-2-1-3-5-13/h1-5,14H,6-12H2,(H,26,29).
What are the key properties of benzyl 4-[(2,2,2-trifluoroacetyl)-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]amino]piperidine-1-carboxylate?
benzyl 4-[(2,2,2-trifluoroacetyl)-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]amino]piperidine-1-carboxylate has a molecular weight of 469.38 g/mol, XLogP of 2.86, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[(2,2,2-trifluoroacetyl)-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 22137537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).