N-[(2S)-1-[2-[(Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2,2,2-trifluoroacetamide

C20H17F9N6O3 — CID 90077755

About N-[(2S)-1-[2-[(Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2,2,2-trifluoroacetamide

N-[(2S)-1-[2-[(Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2,2,2-trifluoroacetamide (PubChem CID 90077755) has the molecular formula C20H17F9N6O3 and a molecular weight of 560.38 g/mol. Its IUPAC name is N-[(2S)-1-[2-[(Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2,2,2-trifluoroacetamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[2-[(Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2,2,2-trifluoroacetamide
• PubChem CID: 90077755
• Molecular Formula: C20H17F9N6O3
• Molecular Weight: 560.38 g/mol
• Exact Mass: 560.12
• IUPAC Name: N-[(2S)-1-[2-[(Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2,2,2-trifluoroacetamide
• SMILES: CC(C)[C@H](NC(=O)C(F)(F)F)C(=O)NNC(=O)/C=C\n1cnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1
• InChI: InChI=1S/C20H17F9N6O3/c1-9(2)14(31-17(38)20(27,28)29)16(37)33-32-13(36)3-4-35-8-30-15(34-35)10-5-11(18(21,22)23)7-12(6-10)19(24,25)26/h3-9,14H,1-2H3,(H,31,38)(H,32,36)(H,33,37)/b4-3-/t14-/m0/s1
• InChIKey: KDESDHPCIZSOEF-NQHOJNORSA-N
• XLogP: 3.30
• TPSA: 118.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.38
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[2-[(Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2,2,2-trifluoroacetamide?

The IUPAC name of N-[(2S)-1-[2-[(Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2,2,2-trifluoroacetamide (CID 90077755) is N-[(2S)-1-[2-[(Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2,2,2-trifluoroacetamide.

What is the SMILES notation for N-[(2S)-1-[2-[(Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2,2,2-trifluoroacetamide?

The canonical SMILES for N-[(2S)-1-[2-[(Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2,2,2-trifluoroacetamide is CC(C)[C@H](NC(=O)C(F)(F)F)C(=O)NNC(=O)/C=C\n1cnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1.

What is the InChIKey of N-[(2S)-1-[2-[(Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2,2,2-trifluoroacetamide?

The InChIKey is KDESDHPCIZSOEF-NQHOJNORSA-N. The full InChI is InChI=1S/C20H17F9N6O3/c1-9(2)14(31-17(38)20(27,28)29)16(37)33-32-13(36)3-4-35-8-30-15(34-35)10-5-11(18(21,22)23)7-12(6-10)19(24,25)26/h3-9,14H,1-2H3,(H,31,38)(H,32,36)(H,33,37)/b4-3-/t14-/m0/s1.

What are the key properties of N-[(2S)-1-[2-[(Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2,2,2-trifluoroacetamide?

N-[(2S)-1-[2-[(Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2,2,2-trifluoroacetamide has a molecular weight of 560.38 g/mol, XLogP of 3.30, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[2-[(Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 90077755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).