(7S)-N-(2,4-dimethylphenyl)-5-methyl-7-(3-nitrophenyl)-2-(trifluoromethyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

C22H19F3N6O3 — CID 136878475

IUPAC(7S)-N-(2,4-dimethylphenyl)-5-methyl-7-(3-nitrophenyl)-2-(trifluoromethyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCC1=C(C(=O)Nc2ccc(C)cc2C)[C@H](c2cccc([N+](=O)[O-])c2)n2nc(C(F)(F)F)nc2N1
InChIInChI=1S/C22H19F3N6O3/c1-11-7-8-16(12(2)9-11)27-19(32)17-13(3)26-21-28-20(22(23,24)25)29-30(21)18(17)14-5-4-6-15(10-14)31(33)34/h4-10,18H,1-3H3,(H,27,32)(H,26,28,29)/t18-/m0/s1
InChIKeyRKKXCOGWUGVKOI-SFHVURJKSA-N
MW472.43 g/mol
LogP4.75
Rot. Bonds4

About (7S)-N-(2,4-dimethylphenyl)-5-methyl-7-(3-nitrophenyl)-2-(trifluoromethyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

(7S)-N-(2,4-dimethylphenyl)-5-methyl-7-(3-nitrophenyl)-2-(trifluoromethyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 136878475) has the molecular formula C22H19F3N6O3 and a molecular weight of 472.43 g/mol. Its IUPAC name is (7S)-N-(2,4-dimethylphenyl)-5-methyl-7-(3-nitrophenyl)-2-(trifluoromethyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name(7S)-N-(2,4-dimethylphenyl)-5-methyl-7-(3-nitrophenyl)-2-(trifluoromethyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
PubChem CID136878475
Molecular FormulaC22H19F3N6O3
Molecular Weight472.43 g/mol
Exact Mass472.15
IUPAC Name(7S)-N-(2,4-dimethylphenyl)-5-methyl-7-(3-nitrophenyl)-2-(trifluoromethyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCC1=C(C(=O)Nc2ccc(C)cc2C)[C@H](c2cccc([N+](=O)[O-])c2)n2nc(C(F)(F)F)nc2N1
InChIInChI=1S/C22H19F3N6O3/c1-11-7-8-16(12(2)9-11)27-19(32)17-13(3)26-21-28-20(22(23,24)25)29-30(21)18(17)14-5-4-6-15(10-14)31(33)34/h4-10,18H,1-3H3,(H,27,32)(H,26,28,29)/t18-/m0/s1
InChIKeyRKKXCOGWUGVKOI-SFHVURJKSA-N
XLogP4.75
TPSA114.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.43
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(7S)-7-(3-bromophenyl)-N-(2,4-dimethylphenyl)-5-methyl-2-(trifluoromethyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 136878473
N-(4-chlorophenyl)-5-methyl-7-(3-nitrophenyl)-2-(trifluoromethyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135936463
N-(2-methoxyphenyl)-5-methyl-2-(3-methylphenyl)-7-(3-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135676870
5-methyl-N-(2-methylphenyl)-7-(3-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
CID 2947474
7-(3-chlorophenyl)-N-(4-chlorophenyl)-5-methyl-2-(trifluoromethyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135572649
7-(3-chlorophenyl)-N-(2,4-dimethylphenyl)-5-methyl-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135817166
2-(3,4-dimethoxyphenyl)-N-(2-methoxyphenyl)-5-methyl-7-(3-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135841013
N-(2,3-dimethylphenyl)-5-methyl-7-(3-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
CID 135660071
(7S)-2-benzylsulfanyl-N-(2,4-dimethylphenyl)-5-methyl-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 136762450
2-(4-chlorophenyl)-5-methyl-7-(3-nitrophenyl)-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 3451144
5-methyl-7-(3-nitrophenyl)-2-phenyl-N-pyridin-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135698051
2-(3-hydroxypropyl)-5-methyl-7-(3-nitrophenyl)-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135600822

Frequently Asked Questions

What is the IUPAC name of (7S)-N-(2,4-dimethylphenyl)-5-methyl-7-(3-nitrophenyl)-2-(trifluoromethyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The IUPAC name of (7S)-N-(2,4-dimethylphenyl)-5-methyl-7-(3-nitrophenyl)-2-(trifluoromethyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 136878475) is (7S)-N-(2,4-dimethylphenyl)-5-methyl-7-(3-nitrophenyl)-2-(trifluoromethyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.
What is the SMILES notation for (7S)-N-(2,4-dimethylphenyl)-5-methyl-7-(3-nitrophenyl)-2-(trifluoromethyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The canonical SMILES for (7S)-N-(2,4-dimethylphenyl)-5-methyl-7-(3-nitrophenyl)-2-(trifluoromethyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is CC1=C(C(=O)Nc2ccc(C)cc2C)[C@H](c2cccc([N+](=O)[O-])c2)n2nc(C(F)(F)F)nc2N1.
What is the InChIKey of (7S)-N-(2,4-dimethylphenyl)-5-methyl-7-(3-nitrophenyl)-2-(trifluoromethyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The InChIKey is RKKXCOGWUGVKOI-SFHVURJKSA-N. The full InChI is InChI=1S/C22H19F3N6O3/c1-11-7-8-16(12(2)9-11)27-19(32)17-13(3)26-21-28-20(22(23,24)25)29-30(21)18(17)14-5-4-6-15(10-14)31(33)34/h4-10,18H,1-3H3,(H,27,32)(H,26,28,29)/t18-/m0/s1.
What are the key properties of (7S)-N-(2,4-dimethylphenyl)-5-methyl-7-(3-nitrophenyl)-2-(trifluoromethyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
(7S)-N-(2,4-dimethylphenyl)-5-methyl-7-(3-nitrophenyl)-2-(trifluoromethyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 472.43 g/mol, XLogP of 4.75, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-N-(2,4-dimethylphenyl)-5-methyl-7-(3-nitrophenyl)-2-(trifluoromethyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 136878475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).