1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]-N-[[2-(trifluoromethoxy)phenyl]methyl]azetidine-3-carboxamide

C18H16F3N7O2 — CID 121168465

IUPAC1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]-N-[[2-(trifluoromethoxy)phenyl]methyl]azetidine-3-carboxamide
SMILESO=C(NCc1ccccc1OC(F)(F)F)C1CN(c2cc(-n3cncn3)ncn2)C1
InChIInChI=1S/C18H16F3N7O2/c19-18(20,21)30-14-4-2-1-3-12(14)6-23-17(29)13-7-27(8-13)15-5-16(25-10-24-15)28-11-22-9-26-28/h1-5,9-11,13H,6-8H2,(H,23,29)
InChIKeyHFSALLSNAJECOQ-UHFFFAOYSA-N
MW419.37 g/mol
LogP1.71
Rot. Bonds6

About 1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]-N-[[2-(trifluoromethoxy)phenyl]methyl]azetidine-3-carboxamide

1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]-N-[[2-(trifluoromethoxy)phenyl]methyl]azetidine-3-carboxamide (PubChem CID 121168465) has the molecular formula C18H16F3N7O2 and a molecular weight of 419.37 g/mol. Its IUPAC name is 1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]-N-[[2-(trifluoromethoxy)phenyl]methyl]azetidine-3-carboxamide.

Molecular Properties

Compound Name1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]-N-[[2-(trifluoromethoxy)phenyl]methyl]azetidine-3-carboxamide
PubChem CID121168465
Molecular FormulaC18H16F3N7O2
Molecular Weight419.37 g/mol
Exact Mass419.13
IUPAC Name1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]-N-[[2-(trifluoromethoxy)phenyl]methyl]azetidine-3-carboxamide
SMILESO=C(NCc1ccccc1OC(F)(F)F)C1CN(c2cc(-n3cncn3)ncn2)C1
InChIInChI=1S/C18H16F3N7O2/c19-18(20,21)30-14-4-2-1-3-12(14)6-23-17(29)13-7-27(8-13)15-5-16(25-10-24-15)28-11-22-9-26-28/h1-5,9-11,13H,6-8H2,(H,23,29)
InChIKeyHFSALLSNAJECOQ-UHFFFAOYSA-N
XLogP1.71
TPSA98.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.37
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]-N-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-4-carboxamide
CID 90600518
N-[(6-methoxy-3-pyridinyl)methyl]-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]azetidine-3-carboxamide
CID 121168571
1-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]-N-[[2-(trifluoromethoxy)phenyl]methyl]piperidine-4-carboxamide
CID 90520144
N-[3-(dimethylamino)propyl]-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]azetidine-3-carboxamide
CID 121168316
N-tert-butyl-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]azetidine-3-carboxamide
CID 121168311
N-[(2,6-difluorophenyl)methyl]-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-3-carboxamide
CID 90600867
N-[(2-morpholin-4-yl-4-pyridinyl)methyl]-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]azetidine-3-carboxamide
CID 121168568
N-(1H-indol-3-ylmethyl)-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-3-carboxamide
CID 90600910
N-[(4-fluorophenyl)methyl]-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxamide
CID 90600328
N-cyclopropyl-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]azetidine-3-carboxamide
CID 121168450
1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]-N-[2-(trifluoromethyl)phenyl]piperidine-3-carboxamide
CID 90600677
(3R)-N-[(2-morpholin-4-yl-3-pyridinyl)methyl]-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-3-carboxamide
CID 97428751

Frequently Asked Questions

What is the IUPAC name of 1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]-N-[[2-(trifluoromethoxy)phenyl]methyl]azetidine-3-carboxamide?
The IUPAC name of 1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]-N-[[2-(trifluoromethoxy)phenyl]methyl]azetidine-3-carboxamide (CID 121168465) is 1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]-N-[[2-(trifluoromethoxy)phenyl]methyl]azetidine-3-carboxamide.
What is the SMILES notation for 1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]-N-[[2-(trifluoromethoxy)phenyl]methyl]azetidine-3-carboxamide?
The canonical SMILES for 1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]-N-[[2-(trifluoromethoxy)phenyl]methyl]azetidine-3-carboxamide is O=C(NCc1ccccc1OC(F)(F)F)C1CN(c2cc(-n3cncn3)ncn2)C1.
What is the InChIKey of 1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]-N-[[2-(trifluoromethoxy)phenyl]methyl]azetidine-3-carboxamide?
The InChIKey is HFSALLSNAJECOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3N7O2/c19-18(20,21)30-14-4-2-1-3-12(14)6-23-17(29)13-7-27(8-13)15-5-16(25-10-24-15)28-11-22-9-26-28/h1-5,9-11,13H,6-8H2,(H,23,29).
What are the key properties of 1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]-N-[[2-(trifluoromethoxy)phenyl]methyl]azetidine-3-carboxamide?
1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]-N-[[2-(trifluoromethoxy)phenyl]methyl]azetidine-3-carboxamide has a molecular weight of 419.37 g/mol, XLogP of 1.71, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]-N-[[2-(trifluoromethoxy)phenyl]methyl]azetidine-3-carboxamide is sourced from PubChem (CID 121168465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).