benzyl 4-pyridin-2-yl-3-[(2,2,2-trifluoroacetyl)amino]piperazine-1-carboxylate

C19H19F3N4O3 — CID 23184499

IUPACbenzyl 4-pyridin-2-yl-3-[(2,2,2-trifluoroacetyl)amino]piperazine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCN(c2ccccn2)C(NC(=O)C(F)(F)F)C1
InChIInChI=1S/C19H19F3N4O3/c20-19(21,22)17(27)24-16-12-25(10-11-26(16)15-8-4-5-9-23-15)18(28)29-13-14-6-2-1-3-7-14/h1-9,16H,10-13H2,(H,24,27)
InChIKeyBBMYHWFAGVFRKU-UHFFFAOYSA-N
MW408.38 g/mol
LogP2.55
Rot. Bonds4

About benzyl 4-pyridin-2-yl-3-[(2,2,2-trifluoroacetyl)amino]piperazine-1-carboxylate

benzyl 4-pyridin-2-yl-3-[(2,2,2-trifluoroacetyl)amino]piperazine-1-carboxylate (PubChem CID 23184499) has the molecular formula C19H19F3N4O3 and a molecular weight of 408.38 g/mol. Its IUPAC name is benzyl 4-pyridin-2-yl-3-[(2,2,2-trifluoroacetyl)amino]piperazine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-pyridin-2-yl-3-[(2,2,2-trifluoroacetyl)amino]piperazine-1-carboxylate
PubChem CID23184499
Molecular FormulaC19H19F3N4O3
Molecular Weight408.38 g/mol
Exact Mass408.14
IUPAC Namebenzyl 4-pyridin-2-yl-3-[(2,2,2-trifluoroacetyl)amino]piperazine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCN(c2ccccn2)C(NC(=O)C(F)(F)F)C1
InChIInChI=1S/C19H19F3N4O3/c20-19(21,22)17(27)24-16-12-25(10-11-26(16)15-8-4-5-9-23-15)18(28)29-13-14-6-2-1-3-7-14/h1-9,16H,10-13H2,(H,24,27)
InChIKeyBBMYHWFAGVFRKU-UHFFFAOYSA-N
XLogP2.55
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.38
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl 4-hydroxy-3-(pyridine-2-carbonylamino)piperidine-1-carboxylate
CID 66706152
benzyl (3S)-4-oxo-3-(pyridine-2-carbonylamino)piperidine-1-carboxylate
CID 58076922
benzyl 3-pyridin-2-ylazetidine-1-carboxylate
CID 146649299
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
benzyl (10R)-9-oxo-5-(trifluoromethyl)-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene-12-carboxylate
CID 166082658
benzyl 3-hydroxy-4-(pyridine-2-carbonylamino)piperidine-1-carboxylate
CID 66706127
benzyl aziridine-1-carboxylate;silane
CID 158496499
benzyl (3R,4S)-3-hydroxy-4-(trifluoromethyl)pyrrolidine-1-carboxylate
CID 178195250
ethyl 3-(3-methyl-5-oxo-1H-1,2,4-triazol-4-yl)-4-pyridin-2-ylpiperazine-1-carboxylate
CID 23224201
benzyl 4-(2,2,2-trifluoroacetyl)piperidine-1-carboxylate
CID 69063371
(2S)-1-benzyl-4-phenylmethoxycarbonylpiperazine-2-carboxylic acid
CID 51440417
(2S)-1-[(3,4-dichlorophenyl)methyl]-4-phenylmethoxycarbonylpiperazine-2-carboxylic acid
CID 51440407

Frequently Asked Questions

What is the IUPAC name of benzyl 4-pyridin-2-yl-3-[(2,2,2-trifluoroacetyl)amino]piperazine-1-carboxylate?
The IUPAC name of benzyl 4-pyridin-2-yl-3-[(2,2,2-trifluoroacetyl)amino]piperazine-1-carboxylate (CID 23184499) is benzyl 4-pyridin-2-yl-3-[(2,2,2-trifluoroacetyl)amino]piperazine-1-carboxylate.
What is the SMILES notation for benzyl 4-pyridin-2-yl-3-[(2,2,2-trifluoroacetyl)amino]piperazine-1-carboxylate?
The canonical SMILES for benzyl 4-pyridin-2-yl-3-[(2,2,2-trifluoroacetyl)amino]piperazine-1-carboxylate is O=C(OCc1ccccc1)N1CCN(c2ccccn2)C(NC(=O)C(F)(F)F)C1.
What is the InChIKey of benzyl 4-pyridin-2-yl-3-[(2,2,2-trifluoroacetyl)amino]piperazine-1-carboxylate?
The InChIKey is BBMYHWFAGVFRKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3N4O3/c20-19(21,22)17(27)24-16-12-25(10-11-26(16)15-8-4-5-9-23-15)18(28)29-13-14-6-2-1-3-7-14/h1-9,16H,10-13H2,(H,24,27).
What are the key properties of benzyl 4-pyridin-2-yl-3-[(2,2,2-trifluoroacetyl)amino]piperazine-1-carboxylate?
benzyl 4-pyridin-2-yl-3-[(2,2,2-trifluoroacetyl)amino]piperazine-1-carboxylate has a molecular weight of 408.38 g/mol, XLogP of 2.55, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-pyridin-2-yl-3-[(2,2,2-trifluoroacetyl)amino]piperazine-1-carboxylate is sourced from PubChem (CID 23184499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).