tert-butyl N-[[2-cyano-6-(4-fluorophenyl)-3-pyridinyl]methyl]carbamate

C18H18FN3O2 — CID 168964863

IUPACtert-butyl N-[[2-cyano-6-(4-fluorophenyl)-3-pyridinyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1ccc(-c2ccc(F)cc2)nc1C#N
InChIInChI=1S/C18H18FN3O2/c1-18(2,3)24-17(23)21-11-13-6-9-15(22-16(13)10-20)12-4-7-14(19)8-5-12/h4-9H,11H2,1-3H3,(H,21,23)
InChIKeyZLEIVQYAPQKSCM-UHFFFAOYSA-N
MW327.36 g/mol
LogP3.78
Rot. Bonds3

About tert-butyl N-[[2-cyano-6-(4-fluorophenyl)-3-pyridinyl]methyl]carbamate

tert-butyl N-[[2-cyano-6-(4-fluorophenyl)-3-pyridinyl]methyl]carbamate (PubChem CID 168964863) has the molecular formula C18H18FN3O2 and a molecular weight of 327.36 g/mol. Its IUPAC name is tert-butyl N-[[2-cyano-6-(4-fluorophenyl)-3-pyridinyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[2-cyano-6-(4-fluorophenyl)-3-pyridinyl]methyl]carbamate
PubChem CID168964863
Molecular FormulaC18H18FN3O2
Molecular Weight327.36 g/mol
Exact Mass327.14
IUPAC Nametert-butyl N-[[2-cyano-6-(4-fluorophenyl)-3-pyridinyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1ccc(-c2ccc(F)cc2)nc1C#N
InChIInChI=1S/C18H18FN3O2/c1-18(2,3)24-17(23)21-11-13-6-9-15(22-16(13)10-20)12-4-7-14(19)8-5-12/h4-9H,11H2,1-3H3,(H,21,23)
InChIKeyZLEIVQYAPQKSCM-UHFFFAOYSA-N
XLogP3.78
TPSA75.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.36
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[2-cyano-6-(4-fluorophenyl)-3-pyridinyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[2-cyano-6-(4-fluorophenyl)-3-pyridinyl]methyl]carbamate (CID 168964863) is tert-butyl N-[[2-cyano-6-(4-fluorophenyl)-3-pyridinyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[2-cyano-6-(4-fluorophenyl)-3-pyridinyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[2-cyano-6-(4-fluorophenyl)-3-pyridinyl]methyl]carbamate is CC(C)(C)OC(=O)NCc1ccc(-c2ccc(F)cc2)nc1C#N.
What is the InChIKey of tert-butyl N-[[2-cyano-6-(4-fluorophenyl)-3-pyridinyl]methyl]carbamate?
The InChIKey is ZLEIVQYAPQKSCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN3O2/c1-18(2,3)24-17(23)21-11-13-6-9-15(22-16(13)10-20)12-4-7-14(19)8-5-12/h4-9H,11H2,1-3H3,(H,21,23).
What are the key properties of tert-butyl N-[[2-cyano-6-(4-fluorophenyl)-3-pyridinyl]methyl]carbamate?
tert-butyl N-[[2-cyano-6-(4-fluorophenyl)-3-pyridinyl]methyl]carbamate has a molecular weight of 327.36 g/mol, XLogP of 3.78, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[2-cyano-6-(4-fluorophenyl)-3-pyridinyl]methyl]carbamate is sourced from PubChem (CID 168964863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).