N-[(2S)-1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-4-(5-chloro-3-methyl-4,5-dihydrotriazol-4-yl)-5-methylthiophene-2-carboxamide

C19H21ClF3N5OS — CID 91039323

About N-[(2S)-1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-4-(5-chloro-3-methyl-4,5-dihydrotriazol-4-yl)-5-methylthiophene-2-carboxamide

N-[(2S)-1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-4-(5-chloro-3-methyl-4,5-dihydrotriazol-4-yl)-5-methylthiophene-2-carboxamide (PubChem CID 91039323) has the molecular formula C19H21ClF3N5OS and a molecular weight of 459.93 g/mol. Its IUPAC name is N-[(2S)-1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-4-(5-chloro-3-methyl-4,5-dihydrotriazol-4-yl)-5-methylthiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-4-(5-chloro-3-methyl-4,5-dihydrotriazol-4-yl)-5-methylthiophene-2-carboxamide
• PubChem CID: 91039323
• Molecular Formula: C19H21ClF3N5OS
• Molecular Weight: 459.93 g/mol
• Exact Mass: 459.11
• IUPAC Name: N-[(2S)-1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-4-(5-chloro-3-methyl-4,5-dihydrotriazol-4-yl)-5-methylthiophene-2-carboxamide
• SMILES: Cc1sc(C(=O)N[C@H](CN)Cc2ccccc2C(F)(F)F)cc1C1C(Cl)N=NN1C
• InChI: InChI=1S/C19H21ClF3N5OS/c1-10-13(16-17(20)26-27-28(16)2)8-15(30-10)18(29)25-12(9-24)7-11-5-3-4-6-14(11)19(21,22)23/h3-6,8,12,16-17H,7,9,24H2,1-2H3,(H,25,29)/t12-,16?,17?/m0/s1
• InChIKey: JNNNWKUMTODLMF-CDEQTRAXSA-N
• XLogP: 4.29
• TPSA: 83.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	459.93
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-4-(5-chloro-3-methyl-4,5-dihydrotriazol-4-yl)-5-methylthiophene-2-carboxamide?

The IUPAC name of N-[(2S)-1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-4-(5-chloro-3-methyl-4,5-dihydrotriazol-4-yl)-5-methylthiophene-2-carboxamide (CID 91039323) is N-[(2S)-1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-4-(5-chloro-3-methyl-4,5-dihydrotriazol-4-yl)-5-methylthiophene-2-carboxamide.

What is the SMILES notation for N-[(2S)-1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-4-(5-chloro-3-methyl-4,5-dihydrotriazol-4-yl)-5-methylthiophene-2-carboxamide?

The canonical SMILES for N-[(2S)-1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-4-(5-chloro-3-methyl-4,5-dihydrotriazol-4-yl)-5-methylthiophene-2-carboxamide is Cc1sc(C(=O)N[C@H](CN)Cc2ccccc2C(F)(F)F)cc1C1C(Cl)N=NN1C.

What is the InChIKey of N-[(2S)-1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-4-(5-chloro-3-methyl-4,5-dihydrotriazol-4-yl)-5-methylthiophene-2-carboxamide?

The InChIKey is JNNNWKUMTODLMF-CDEQTRAXSA-N. The full InChI is InChI=1S/C19H21ClF3N5OS/c1-10-13(16-17(20)26-27-28(16)2)8-15(30-10)18(29)25-12(9-24)7-11-5-3-4-6-14(11)19(21,22)23/h3-6,8,12,16-17H,7,9,24H2,1-2H3,(H,25,29)/t12-,16?,17?/m0/s1.

What are the key properties of N-[(2S)-1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-4-(5-chloro-3-methyl-4,5-dihydrotriazol-4-yl)-5-methylthiophene-2-carboxamide?

N-[(2S)-1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-4-(5-chloro-3-methyl-4,5-dihydrotriazol-4-yl)-5-methylthiophene-2-carboxamide has a molecular weight of 459.93 g/mol, XLogP of 4.29, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-4-(5-chloro-3-methyl-4,5-dihydrotriazol-4-yl)-5-methylthiophene-2-carboxamide is sourced from PubChem (CID 91039323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).