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

C18H17F3N6O — CID 139360850

IUPACN-[3-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-2-(trifluoromethyl)pyrimidine-4-carboxamide
SMILESC[C@H](Cc1nncn1C)c1cccc(NC(=O)c2ccnc(C(F)(F)F)n2)c1
InChIInChI=1S/C18H17F3N6O/c1-11(8-15-26-23-10-27(15)2)12-4-3-5-13(9-12)24-16(28)14-6-7-22-17(25-14)18(19,20)21/h3-7,9-11H,8H2,1-2H3,(H,24,28)/t11-/m1/s1
InChIKeyHRIJVSADVZZVAH-LLVKDONJSA-N
MW390.37 g/mol
LogP3.22
Rot. Bonds5

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

N-[3-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-2-(trifluoromethyl)pyrimidine-4-carboxamide (PubChem CID 139360850) has the molecular formula C18H17F3N6O and a molecular weight of 390.37 g/mol. Its IUPAC name is N-[3-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-2-(trifluoromethyl)pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-[3-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-2-(trifluoromethyl)pyrimidine-4-carboxamide
PubChem CID139360850
Molecular FormulaC18H17F3N6O
Molecular Weight390.37 g/mol
Exact Mass390.14
IUPAC NameN-[3-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-2-(trifluoromethyl)pyrimidine-4-carboxamide
SMILESC[C@H](Cc1nncn1C)c1cccc(NC(=O)c2ccnc(C(F)(F)F)n2)c1
InChIInChI=1S/C18H17F3N6O/c1-11(8-15-26-23-10-27(15)2)12-4-3-5-13(9-12)24-16(28)14-6-7-22-17(25-14)18(19,20)21/h3-7,9-11H,8H2,1-2H3,(H,24,28)/t11-/m1/s1
InChIKeyHRIJVSADVZZVAH-LLVKDONJSA-N
XLogP3.22
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.37
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-2-(trifluoromethyl)pyrimidine-4-carboxamide?
The IUPAC name of N-[3-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-2-(trifluoromethyl)pyrimidine-4-carboxamide (CID 139360850) is N-[3-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-2-(trifluoromethyl)pyrimidine-4-carboxamide.
What is the SMILES notation for N-[3-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-2-(trifluoromethyl)pyrimidine-4-carboxamide?
The canonical SMILES for N-[3-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-2-(trifluoromethyl)pyrimidine-4-carboxamide is C[C@H](Cc1nncn1C)c1cccc(NC(=O)c2ccnc(C(F)(F)F)n2)c1.
What is the InChIKey of N-[3-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-2-(trifluoromethyl)pyrimidine-4-carboxamide?
The InChIKey is HRIJVSADVZZVAH-LLVKDONJSA-N. The full InChI is InChI=1S/C18H17F3N6O/c1-11(8-15-26-23-10-27(15)2)12-4-3-5-13(9-12)24-16(28)14-6-7-22-17(25-14)18(19,20)21/h3-7,9-11H,8H2,1-2H3,(H,24,28)/t11-/m1/s1.
What are the key properties of N-[3-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-2-(trifluoromethyl)pyrimidine-4-carboxamide?
N-[3-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-2-(trifluoromethyl)pyrimidine-4-carboxamide has a molecular weight of 390.37 g/mol, XLogP of 3.22, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-2-(trifluoromethyl)pyrimidine-4-carboxamide is sourced from PubChem (CID 139360850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).