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

C22H19ClF3N5O2 — CID 136883130

IUPAC(7S)-N-(4-chlorophenyl)-7-(4-ethoxyphenyl)-5-methyl-2-(trifluoromethyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCCOc1ccc([C@H]2C(C(=O)Nc3ccc(Cl)cc3)=C(C)Nc3nc(C(F)(F)F)nn32)cc1
InChIInChI=1S/C22H19ClF3N5O2/c1-3-33-16-10-4-13(5-11-16)18-17(19(32)28-15-8-6-14(23)7-9-15)12(2)27-21-29-20(22(24,25)26)30-31(18)21/h4-11,18H,3H2,1-2H3,(H,28,32)(H,27,29,30)/t18-/m0/s1
InChIKeyNEVLENKAYSGGHR-SFHVURJKSA-N
MW477.87 g/mol
LogP5.28
Rot. Bonds5

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

(7S)-N-(4-chlorophenyl)-7-(4-ethoxyphenyl)-5-methyl-2-(trifluoromethyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 136883130) has the molecular formula C22H19ClF3N5O2 and a molecular weight of 477.87 g/mol. Its IUPAC name is (7S)-N-(4-chlorophenyl)-7-(4-ethoxyphenyl)-5-methyl-2-(trifluoromethyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name(7S)-N-(4-chlorophenyl)-7-(4-ethoxyphenyl)-5-methyl-2-(trifluoromethyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
PubChem CID136883130
Molecular FormulaC22H19ClF3N5O2
Molecular Weight477.87 g/mol
Exact Mass477.12
IUPAC Name(7S)-N-(4-chlorophenyl)-7-(4-ethoxyphenyl)-5-methyl-2-(trifluoromethyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCCOc1ccc([C@H]2C(C(=O)Nc3ccc(Cl)cc3)=C(C)Nc3nc(C(F)(F)F)nn32)cc1
InChIInChI=1S/C22H19ClF3N5O2/c1-3-33-16-10-4-13(5-11-16)18-17(19(32)28-15-8-6-14(23)7-9-15)12(2)27-21-29-20(22(24,25)26)30-31(18)21/h4-11,18H,3H2,1-2H3,(H,28,32)(H,27,29,30)/t18-/m0/s1
InChIKeyNEVLENKAYSGGHR-SFHVURJKSA-N
XLogP5.28
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.87
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (7S)-N-(4-chlorophenyl)-7-(4-ethoxyphenyl)-5-methyl-2-(trifluoromethyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide with MolForge

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Related Compounds

N-(4-ethoxyphenyl)-5-methyl-7-phenyl-2-(trifluoromethyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 4897765
(7S)-N-(4-chlorophenyl)-7-(4-methoxyphenyl)-5-methyl-2-(trifluoromethyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 136878437
N,7-bis(4-chlorophenyl)-5-methyl-2-(trifluoromethyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135572653
(7S)-N-(4-chlorophenyl)-5-methyl-7-pyridin-4-yl-2-(trifluoromethyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 136910789
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-[4-(difluoromethoxy)phenyl]-5-methyl-N-phenyl-2-(trifluoromethyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 3903136
ethyl (7R)-7-(4-methoxyphenyl)-5-methyl-2-(trifluoromethyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 137090238
7-(4-ethoxyphenyl)-2-(3-hydroxypropyl)-N-(4-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135437074
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
7-(4-chlorophenyl)-N-(4-methoxyphenyl)-5-methyl-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135633778
2-butylsulfanyl-7-(4-ethoxyphenyl)-5-methyl-N-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135694046
2-(4-ethoxyphenyl)-7-(4-hydroxyphenyl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135759302

Frequently Asked Questions

What is the IUPAC name of (7S)-N-(4-chlorophenyl)-7-(4-ethoxyphenyl)-5-methyl-2-(trifluoromethyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The IUPAC name of (7S)-N-(4-chlorophenyl)-7-(4-ethoxyphenyl)-5-methyl-2-(trifluoromethyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 136883130) is (7S)-N-(4-chlorophenyl)-7-(4-ethoxyphenyl)-5-methyl-2-(trifluoromethyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.
What is the SMILES notation for (7S)-N-(4-chlorophenyl)-7-(4-ethoxyphenyl)-5-methyl-2-(trifluoromethyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The canonical SMILES for (7S)-N-(4-chlorophenyl)-7-(4-ethoxyphenyl)-5-methyl-2-(trifluoromethyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is CCOc1ccc([C@H]2C(C(=O)Nc3ccc(Cl)cc3)=C(C)Nc3nc(C(F)(F)F)nn32)cc1.
What is the InChIKey of (7S)-N-(4-chlorophenyl)-7-(4-ethoxyphenyl)-5-methyl-2-(trifluoromethyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The InChIKey is NEVLENKAYSGGHR-SFHVURJKSA-N. The full InChI is InChI=1S/C22H19ClF3N5O2/c1-3-33-16-10-4-13(5-11-16)18-17(19(32)28-15-8-6-14(23)7-9-15)12(2)27-21-29-20(22(24,25)26)30-31(18)21/h4-11,18H,3H2,1-2H3,(H,28,32)(H,27,29,30)/t18-/m0/s1.
What are the key properties of (7S)-N-(4-chlorophenyl)-7-(4-ethoxyphenyl)-5-methyl-2-(trifluoromethyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
(7S)-N-(4-chlorophenyl)-7-(4-ethoxyphenyl)-5-methyl-2-(trifluoromethyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 477.87 g/mol, XLogP of 5.28, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-N-(4-chlorophenyl)-7-(4-ethoxyphenyl)-5-methyl-2-(trifluoromethyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 136883130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).