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

C19H19F3N4O3 — CID 21477603

IUPACbenzyl 4-[3-[(2,2,2-trifluoroacetyl)amino]-2-pyridinyl]piperazine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCN(c2ncccc2NC(=O)C(F)(F)F)CC1
InChIInChI=1S/C19H19F3N4O3/c20-19(21,22)17(27)24-15-7-4-8-23-16(15)25-9-11-26(12-10-25)18(28)29-13-14-5-2-1-3-6-14/h1-8H,9-13H2,(H,24,27)
InChIKeyKCJWOBHFWQPTQY-UHFFFAOYSA-N
MW408.38 g/mol
LogP3.04
Rot. Bonds4

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

benzyl 4-[3-[(2,2,2-trifluoroacetyl)amino]-2-pyridinyl]piperazine-1-carboxylate (PubChem CID 21477603) has the molecular formula C19H19F3N4O3 and a molecular weight of 408.38 g/mol. Its IUPAC name is benzyl 4-[3-[(2,2,2-trifluoroacetyl)amino]-2-pyridinyl]piperazine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[3-[(2,2,2-trifluoroacetyl)amino]-2-pyridinyl]piperazine-1-carboxylate
PubChem CID21477603
Molecular FormulaC19H19F3N4O3
Molecular Weight408.38 g/mol
Exact Mass408.14
IUPAC Namebenzyl 4-[3-[(2,2,2-trifluoroacetyl)amino]-2-pyridinyl]piperazine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCN(c2ncccc2NC(=O)C(F)(F)F)CC1
InChIInChI=1S/C19H19F3N4O3/c20-19(21,22)17(27)24-15-7-4-8-23-16(15)25-9-11-26(12-10-25)18(28)29-13-14-5-2-1-3-6-14/h1-8H,9-13H2,(H,24,27)
InChIKeyKCJWOBHFWQPTQY-UHFFFAOYSA-N
XLogP3.04
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 ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of benzyl 4-[3-[(2,2,2-trifluoroacetyl)amino]-2-pyridinyl]piperazine-1-carboxylate?
The IUPAC name of benzyl 4-[3-[(2,2,2-trifluoroacetyl)amino]-2-pyridinyl]piperazine-1-carboxylate (CID 21477603) is benzyl 4-[3-[(2,2,2-trifluoroacetyl)amino]-2-pyridinyl]piperazine-1-carboxylate.
What is the SMILES notation for benzyl 4-[3-[(2,2,2-trifluoroacetyl)amino]-2-pyridinyl]piperazine-1-carboxylate?
The canonical SMILES for benzyl 4-[3-[(2,2,2-trifluoroacetyl)amino]-2-pyridinyl]piperazine-1-carboxylate is O=C(OCc1ccccc1)N1CCN(c2ncccc2NC(=O)C(F)(F)F)CC1.
What is the InChIKey of benzyl 4-[3-[(2,2,2-trifluoroacetyl)amino]-2-pyridinyl]piperazine-1-carboxylate?
The InChIKey is KCJWOBHFWQPTQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3N4O3/c20-19(21,22)17(27)24-15-7-4-8-23-16(15)25-9-11-26(12-10-25)18(28)29-13-14-5-2-1-3-6-14/h1-8H,9-13H2,(H,24,27).
What are the key properties of benzyl 4-[3-[(2,2,2-trifluoroacetyl)amino]-2-pyridinyl]piperazine-1-carboxylate?
benzyl 4-[3-[(2,2,2-trifluoroacetyl)amino]-2-pyridinyl]piperazine-1-carboxylate has a molecular weight of 408.38 g/mol, XLogP of 3.04, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[3-[(2,2,2-trifluoroacetyl)amino]-2-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 21477603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).