N-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-2-(trifluoromethyl)pyrimidine-4-carboxamide

C19H17F3N6O2 — CID 139349623

IUPACN-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-2-(trifluoromethyl)pyrimidine-4-carboxamide
SMILESCn1cnnc1CC1(c2cccc(NC(=O)c3ccnc(C(F)(F)F)n3)c2)COC1
InChIInChI=1S/C19H17F3N6O2/c1-28-11-24-27-15(28)8-18(9-30-10-18)12-3-2-4-13(7-12)25-16(29)14-5-6-23-17(26-14)19(20,21)22/h2-7,11H,8-10H2,1H3,(H,25,29)
InChIKeyLMXOQVRBOSXEEN-UHFFFAOYSA-N
MW418.38 g/mol
LogP2.39
Rot. Bonds5

About N-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-2-(trifluoromethyl)pyrimidine-4-carboxamide

N-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-2-(trifluoromethyl)pyrimidine-4-carboxamide (PubChem CID 139349623) has the molecular formula C19H17F3N6O2 and a molecular weight of 418.38 g/mol. Its IUPAC name is N-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-2-(trifluoromethyl)pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-2-(trifluoromethyl)pyrimidine-4-carboxamide
PubChem CID139349623
Molecular FormulaC19H17F3N6O2
Molecular Weight418.38 g/mol
Exact Mass418.14
IUPAC NameN-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-2-(trifluoromethyl)pyrimidine-4-carboxamide
SMILESCn1cnnc1CC1(c2cccc(NC(=O)c3ccnc(C(F)(F)F)n3)c2)COC1
InChIInChI=1S/C19H17F3N6O2/c1-28-11-24-27-15(28)8-18(9-30-10-18)12-3-2-4-13(7-12)25-16(29)14-5-6-23-17(26-14)19(20,21)22/h2-7,11H,8-10H2,1H3,(H,25,29)
InChIKeyLMXOQVRBOSXEEN-UHFFFAOYSA-N
XLogP2.39
TPSA94.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.38
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-2-(trifluoromethyl)pyrimidine-4-carboxamide?
The IUPAC name of N-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-2-(trifluoromethyl)pyrimidine-4-carboxamide (CID 139349623) is N-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-2-(trifluoromethyl)pyrimidine-4-carboxamide.
What is the SMILES notation for N-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-2-(trifluoromethyl)pyrimidine-4-carboxamide?
The canonical SMILES for N-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-2-(trifluoromethyl)pyrimidine-4-carboxamide is Cn1cnnc1CC1(c2cccc(NC(=O)c3ccnc(C(F)(F)F)n3)c2)COC1.
What is the InChIKey of N-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-2-(trifluoromethyl)pyrimidine-4-carboxamide?
The InChIKey is LMXOQVRBOSXEEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3N6O2/c1-28-11-24-27-15(28)8-18(9-30-10-18)12-3-2-4-13(7-12)25-16(29)14-5-6-23-17(26-14)19(20,21)22/h2-7,11H,8-10H2,1H3,(H,25,29).
What are the key properties of N-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-2-(trifluoromethyl)pyrimidine-4-carboxamide?
N-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-2-(trifluoromethyl)pyrimidine-4-carboxamide has a molecular weight of 418.38 g/mol, XLogP of 2.39, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-2-(trifluoromethyl)pyrimidine-4-carboxamide is sourced from PubChem (CID 139349623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).