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

C19H19F3N6O — CID 139361230

IUPACN-[3-[2-methyl-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-2-(trifluoromethyl)pyrimidine-4-carboxamide
SMILESCn1cnnc1CC(C)(C)c1cccc(NC(=O)c2ccnc(C(F)(F)F)n2)c1
InChIInChI=1S/C19H19F3N6O/c1-18(2,10-15-27-24-11-28(15)3)12-5-4-6-13(9-12)25-16(29)14-7-8-23-17(26-14)19(20,21)22/h4-9,11H,10H2,1-3H3,(H,25,29)
InChIKeyHMXNAHGGWIHSLM-UHFFFAOYSA-N
MW404.40 g/mol
LogP3.40
Rot. Bonds5

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

N-[3-[2-methyl-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-2-(trifluoromethyl)pyrimidine-4-carboxamide (PubChem CID 139361230) has the molecular formula C19H19F3N6O and a molecular weight of 404.40 g/mol. Its IUPAC name is N-[3-[2-methyl-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-2-(trifluoromethyl)pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-[3-[2-methyl-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-2-(trifluoromethyl)pyrimidine-4-carboxamide
PubChem CID139361230
Molecular FormulaC19H19F3N6O
Molecular Weight404.40 g/mol
Exact Mass404.16
IUPAC NameN-[3-[2-methyl-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-2-(trifluoromethyl)pyrimidine-4-carboxamide
SMILESCn1cnnc1CC(C)(C)c1cccc(NC(=O)c2ccnc(C(F)(F)F)n2)c1
InChIInChI=1S/C19H19F3N6O/c1-18(2,10-15-27-24-11-28(15)3)12-5-4-6-13(9-12)25-16(29)14-7-8-23-17(26-14)19(20,21)22/h4-9,11H,10H2,1-3H3,(H,25,29)
InChIKeyHMXNAHGGWIHSLM-UHFFFAOYSA-N
XLogP3.40
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.40
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-[2-methyl-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-2-(trifluoromethyl)pyrimidine-4-carboxamide?
The IUPAC name of N-[3-[2-methyl-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-2-(trifluoromethyl)pyrimidine-4-carboxamide (CID 139361230) is N-[3-[2-methyl-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-[2-methyl-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-2-(trifluoromethyl)pyrimidine-4-carboxamide?
The canonical SMILES for N-[3-[2-methyl-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-2-(trifluoromethyl)pyrimidine-4-carboxamide is Cn1cnnc1CC(C)(C)c1cccc(NC(=O)c2ccnc(C(F)(F)F)n2)c1.
What is the InChIKey of N-[3-[2-methyl-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-2-(trifluoromethyl)pyrimidine-4-carboxamide?
The InChIKey is HMXNAHGGWIHSLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3N6O/c1-18(2,10-15-27-24-11-28(15)3)12-5-4-6-13(9-12)25-16(29)14-7-8-23-17(26-14)19(20,21)22/h4-9,11H,10H2,1-3H3,(H,25,29).
What are the key properties of N-[3-[2-methyl-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-2-(trifluoromethyl)pyrimidine-4-carboxamide?
N-[3-[2-methyl-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-2-(trifluoromethyl)pyrimidine-4-carboxamide has a molecular weight of 404.40 g/mol, XLogP of 3.40, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-methyl-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-2-(trifluoromethyl)pyrimidine-4-carboxamide is sourced from PubChem (CID 139361230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).