(6R,7R)-3,6-diphenyl-N-[2-(trifluoromethyl)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide

C24H18F3N5OS — CID 40980506

IUPAC(6R,7R)-3,6-diphenyl-N-[2-(trifluoromethyl)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
SMILESO=C(Nc1ccccc1C(F)(F)F)[C@@H]1Sc2nnc(-c3ccccc3)n2N[C@@H]1c1ccccc1
InChIInChI=1S/C24H18F3N5OS/c25-24(26,27)17-13-7-8-14-18(17)28-22(33)20-19(15-9-3-1-4-10-15)31-32-21(29-30-23(32)34-20)16-11-5-2-6-12-16/h1-14,19-20,31H,(H,28,33)/t19-,20-/m1/s1
InChIKeyQOUFQZIZRBNNCC-WOJBJXKFSA-N
MW481.50 g/mol
LogP5.36
Rot. Bonds4

About (6R,7R)-3,6-diphenyl-N-[2-(trifluoromethyl)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide

(6R,7R)-3,6-diphenyl-N-[2-(trifluoromethyl)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide (PubChem CID 40980506) has the molecular formula C24H18F3N5OS and a molecular weight of 481.50 g/mol. Its IUPAC name is (6R,7R)-3,6-diphenyl-N-[2-(trifluoromethyl)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide.

Molecular Properties

Compound Name(6R,7R)-3,6-diphenyl-N-[2-(trifluoromethyl)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
PubChem CID40980506
Molecular FormulaC24H18F3N5OS
Molecular Weight481.50 g/mol
Exact Mass481.12
IUPAC Name(6R,7R)-3,6-diphenyl-N-[2-(trifluoromethyl)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
SMILESO=C(Nc1ccccc1C(F)(F)F)[C@@H]1Sc2nnc(-c3ccccc3)n2N[C@@H]1c1ccccc1
InChIInChI=1S/C24H18F3N5OS/c25-24(26,27)17-13-7-8-14-18(17)28-22(33)20-19(15-9-3-1-4-10-15)31-32-21(29-30-23(32)34-20)16-11-5-2-6-12-16/h1-14,19-20,31H,(H,28,33)/t19-,20-/m1/s1
InChIKeyQOUFQZIZRBNNCC-WOJBJXKFSA-N
XLogP5.36
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.50
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (6R,7R)-3,6-diphenyl-N-[2-(trifluoromethyl)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide with MolForge

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Related Compounds

(6S,7R)-6-(4-methylphenyl)-3-phenyl-N-[2-(trifluoromethyl)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 40980405
(6S,7S)-3-methyl-6-phenyl-N-[2-(trifluoromethyl)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 40979028
(6R,7R)-N-(2-ethylphenyl)-3,6-diphenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 40980518
(6R,7S)-N-(2-ethylphenyl)-3,6-diphenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 40980517
(6S,7S)-3-ethyl-6-phenyl-N-[2-(trifluoromethyl)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 40981397
N-(4-fluorophenyl)-3,6-diphenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 22332453
N-(3-chloro-2-methylphenyl)-3,6-diphenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 22332455
(6S,7R)-3-ethyl-6-(4-ethylphenyl)-N-[2-(trifluoromethyl)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 40981471
(6R,7S)-6-(4-fluorophenyl)-3-propyl-N-[2-(trifluoromethyl)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 40981375
(6S,7S)-6-(4-fluorophenyl)-3-propyl-N-[2-(trifluoromethyl)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 40981376
N-(2-ethylphenyl)-6-(4-methoxyphenyl)-3-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 17088136
(6R,7R)-6-(4-fluorophenyl)-3-propyl-N-[2-(trifluoromethyl)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 40981373

Frequently Asked Questions

What is the IUPAC name of (6R,7R)-3,6-diphenyl-N-[2-(trifluoromethyl)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide?
The IUPAC name of (6R,7R)-3,6-diphenyl-N-[2-(trifluoromethyl)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide (CID 40980506) is (6R,7R)-3,6-diphenyl-N-[2-(trifluoromethyl)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide.
What is the SMILES notation for (6R,7R)-3,6-diphenyl-N-[2-(trifluoromethyl)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide?
The canonical SMILES for (6R,7R)-3,6-diphenyl-N-[2-(trifluoromethyl)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide is O=C(Nc1ccccc1C(F)(F)F)[C@@H]1Sc2nnc(-c3ccccc3)n2N[C@@H]1c1ccccc1.
What is the InChIKey of (6R,7R)-3,6-diphenyl-N-[2-(trifluoromethyl)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide?
The InChIKey is QOUFQZIZRBNNCC-WOJBJXKFSA-N. The full InChI is InChI=1S/C24H18F3N5OS/c25-24(26,27)17-13-7-8-14-18(17)28-22(33)20-19(15-9-3-1-4-10-15)31-32-21(29-30-23(32)34-20)16-11-5-2-6-12-16/h1-14,19-20,31H,(H,28,33)/t19-,20-/m1/s1.
What are the key properties of (6R,7R)-3,6-diphenyl-N-[2-(trifluoromethyl)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide?
(6R,7R)-3,6-diphenyl-N-[2-(trifluoromethyl)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide has a molecular weight of 481.50 g/mol, XLogP of 5.36, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,7R)-3,6-diphenyl-N-[2-(trifluoromethyl)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide is sourced from PubChem (CID 40980506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).