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

C19H21FN4O3 — CID 21477695

IUPACbenzyl 4-[3-[(2-fluoroacetyl)amino]-2-pyridinyl]piperazine-1-carboxylate
SMILESO=C(CF)Nc1cccnc1N1CCN(C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C19H21FN4O3/c20-13-17(25)22-16-7-4-8-21-18(16)23-9-11-24(12-10-23)19(26)27-14-15-5-2-1-3-6-15/h1-8H,9-14H2,(H,22,25)
InChIKeyKNCBSSWYZYUIEX-UHFFFAOYSA-N
MW372.40 g/mol
LogP2.45
Rot. Bonds5

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

benzyl 4-[3-[(2-fluoroacetyl)amino]-2-pyridinyl]piperazine-1-carboxylate (PubChem CID 21477695) has the molecular formula C19H21FN4O3 and a molecular weight of 372.40 g/mol. Its IUPAC name is benzyl 4-[3-[(2-fluoroacetyl)amino]-2-pyridinyl]piperazine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[3-[(2-fluoroacetyl)amino]-2-pyridinyl]piperazine-1-carboxylate
PubChem CID21477695
Molecular FormulaC19H21FN4O3
Molecular Weight372.40 g/mol
Exact Mass372.16
IUPAC Namebenzyl 4-[3-[(2-fluoroacetyl)amino]-2-pyridinyl]piperazine-1-carboxylate
SMILESO=C(CF)Nc1cccnc1N1CCN(C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C19H21FN4O3/c20-13-17(25)22-16-7-4-8-21-18(16)23-9-11-24(12-10-23)19(26)27-14-15-5-2-1-3-6-15/h1-8H,9-14H2,(H,22,25)
InChIKeyKNCBSSWYZYUIEX-UHFFFAOYSA-N
XLogP2.45
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.40
LogP ≤ 52.45
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-fluoroacetyl)amino]-2-pyridinyl]piperazine-1-carboxylate?
The IUPAC name of benzyl 4-[3-[(2-fluoroacetyl)amino]-2-pyridinyl]piperazine-1-carboxylate (CID 21477695) is benzyl 4-[3-[(2-fluoroacetyl)amino]-2-pyridinyl]piperazine-1-carboxylate.
What is the SMILES notation for benzyl 4-[3-[(2-fluoroacetyl)amino]-2-pyridinyl]piperazine-1-carboxylate?
The canonical SMILES for benzyl 4-[3-[(2-fluoroacetyl)amino]-2-pyridinyl]piperazine-1-carboxylate is O=C(CF)Nc1cccnc1N1CCN(C(=O)OCc2ccccc2)CC1.
What is the InChIKey of benzyl 4-[3-[(2-fluoroacetyl)amino]-2-pyridinyl]piperazine-1-carboxylate?
The InChIKey is KNCBSSWYZYUIEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN4O3/c20-13-17(25)22-16-7-4-8-21-18(16)23-9-11-24(12-10-23)19(26)27-14-15-5-2-1-3-6-15/h1-8H,9-14H2,(H,22,25).
What are the key properties of benzyl 4-[3-[(2-fluoroacetyl)amino]-2-pyridinyl]piperazine-1-carboxylate?
benzyl 4-[3-[(2-fluoroacetyl)amino]-2-pyridinyl]piperazine-1-carboxylate has a molecular weight of 372.40 g/mol, XLogP of 2.45, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[3-[(2-fluoroacetyl)amino]-2-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 21477695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).