N-tert-butyl-4-[1-(2-fluorophenyl)triazol-4-yl]-3,6-dihydro-2H-pyridine-1-carboxamide

C18H22FN5O — CID 44588428

IUPACN-tert-butyl-4-[1-(2-fluorophenyl)triazol-4-yl]-3,6-dihydro-2H-pyridine-1-carboxamide
SMILESCC(C)(C)NC(=O)N1CC=C(c2cn(-c3ccccc3F)nn2)CC1
InChIInChI=1S/C18H22FN5O/c1-18(2,3)20-17(25)23-10-8-13(9-11-23)15-12-24(22-21-15)16-7-5-4-6-14(16)19/h4-8,12H,9-11H2,1-3H3,(H,20,25)
InChIKeyVOFZVGRAKOZVJU-UHFFFAOYSA-N
MW343.41 g/mol
LogP3.00
Rot. Bonds2

About N-tert-butyl-4-[1-(2-fluorophenyl)triazol-4-yl]-3,6-dihydro-2H-pyridine-1-carboxamide

N-tert-butyl-4-[1-(2-fluorophenyl)triazol-4-yl]-3,6-dihydro-2H-pyridine-1-carboxamide (PubChem CID 44588428) has the molecular formula C18H22FN5O and a molecular weight of 343.41 g/mol. Its IUPAC name is N-tert-butyl-4-[1-(2-fluorophenyl)triazol-4-yl]-3,6-dihydro-2H-pyridine-1-carboxamide.

Molecular Properties

Compound NameN-tert-butyl-4-[1-(2-fluorophenyl)triazol-4-yl]-3,6-dihydro-2H-pyridine-1-carboxamide
PubChem CID44588428
Molecular FormulaC18H22FN5O
Molecular Weight343.41 g/mol
Exact Mass343.18
IUPAC NameN-tert-butyl-4-[1-(2-fluorophenyl)triazol-4-yl]-3,6-dihydro-2H-pyridine-1-carboxamide
SMILESCC(C)(C)NC(=O)N1CC=C(c2cn(-c3ccccc3F)nn2)CC1
InChIInChI=1S/C18H22FN5O/c1-18(2,3)20-17(25)23-10-8-13(9-11-23)15-12-24(22-21-15)16-7-5-4-6-14(16)19/h4-8,12H,9-11H2,1-3H3,(H,20,25)
InChIKeyVOFZVGRAKOZVJU-UHFFFAOYSA-N
XLogP3.00
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.41
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-4-[1-(2-fluorophenyl)triazol-4-yl]-3,6-dihydro-2H-pyridine-1-carboxamide?
The IUPAC name of N-tert-butyl-4-[1-(2-fluorophenyl)triazol-4-yl]-3,6-dihydro-2H-pyridine-1-carboxamide (CID 44588428) is N-tert-butyl-4-[1-(2-fluorophenyl)triazol-4-yl]-3,6-dihydro-2H-pyridine-1-carboxamide.
What is the SMILES notation for N-tert-butyl-4-[1-(2-fluorophenyl)triazol-4-yl]-3,6-dihydro-2H-pyridine-1-carboxamide?
The canonical SMILES for N-tert-butyl-4-[1-(2-fluorophenyl)triazol-4-yl]-3,6-dihydro-2H-pyridine-1-carboxamide is CC(C)(C)NC(=O)N1CC=C(c2cn(-c3ccccc3F)nn2)CC1.
What is the InChIKey of N-tert-butyl-4-[1-(2-fluorophenyl)triazol-4-yl]-3,6-dihydro-2H-pyridine-1-carboxamide?
The InChIKey is VOFZVGRAKOZVJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN5O/c1-18(2,3)20-17(25)23-10-8-13(9-11-23)15-12-24(22-21-15)16-7-5-4-6-14(16)19/h4-8,12H,9-11H2,1-3H3,(H,20,25).
What are the key properties of N-tert-butyl-4-[1-(2-fluorophenyl)triazol-4-yl]-3,6-dihydro-2H-pyridine-1-carboxamide?
N-tert-butyl-4-[1-(2-fluorophenyl)triazol-4-yl]-3,6-dihydro-2H-pyridine-1-carboxamide has a molecular weight of 343.41 g/mol, XLogP of 3.00, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-4-[1-(2-fluorophenyl)triazol-4-yl]-3,6-dihydro-2H-pyridine-1-carboxamide is sourced from PubChem (CID 44588428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).