N-[4-[[1-[2-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]-4-pyridinyl]-1,2,4-triazol-3-yl]amino]phenyl]-2,2,2-trifluoroacetamide

C23H25F3N8O2 — CID 11488960

IUPACN-[4-[[1-[2-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]-4-pyridinyl]-1,2,4-triazol-3-yl]amino]phenyl]-2,2,2-trifluoroacetamide
SMILESCC(=O)N1[C@H](C)CN(c2cc(-n3cnc(Nc4ccc(NC(=O)C(F)(F)F)cc4)n3)ccn2)C[C@@H]1C
InChIInChI=1S/C23H25F3N8O2/c1-14-11-32(12-15(2)34(14)16(3)35)20-10-19(8-9-27-20)33-13-28-22(31-33)30-18-6-4-17(5-7-18)29-21(36)23(24,25)26/h4-10,13-15H,11-12H2,1-3H3,(H,29,36)(H,30,31)/t14-,15+
InChIKeyTTYIFAWNFMBYJL-GASCZTMLSA-N
MW502.50 g/mol
LogP3.35
Rot. Bonds5

About N-[4-[[1-[2-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]-4-pyridinyl]-1,2,4-triazol-3-yl]amino]phenyl]-2,2,2-trifluoroacetamide

N-[4-[[1-[2-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]-4-pyridinyl]-1,2,4-triazol-3-yl]amino]phenyl]-2,2,2-trifluoroacetamide (PubChem CID 11488960) has the molecular formula C23H25F3N8O2 and a molecular weight of 502.50 g/mol. Its IUPAC name is N-[4-[[1-[2-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]-4-pyridinyl]-1,2,4-triazol-3-yl]amino]phenyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[4-[[1-[2-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]-4-pyridinyl]-1,2,4-triazol-3-yl]amino]phenyl]-2,2,2-trifluoroacetamide
PubChem CID11488960
Molecular FormulaC23H25F3N8O2
Molecular Weight502.50 g/mol
Exact Mass502.21
IUPAC NameN-[4-[[1-[2-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]-4-pyridinyl]-1,2,4-triazol-3-yl]amino]phenyl]-2,2,2-trifluoroacetamide
SMILESCC(=O)N1[C@H](C)CN(c2cc(-n3cnc(Nc4ccc(NC(=O)C(F)(F)F)cc4)n3)ccn2)C[C@@H]1C
InChIInChI=1S/C23H25F3N8O2/c1-14-11-32(12-15(2)34(14)16(3)35)20-10-19(8-9-27-20)33-13-28-22(31-33)30-18-6-4-17(5-7-18)29-21(36)23(24,25)26/h4-10,13-15H,11-12H2,1-3H3,(H,29,36)(H,30,31)/t14-,15+
InChIKeyTTYIFAWNFMBYJL-GASCZTMLSA-N
XLogP3.35
TPSA108.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.50
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[4-[[1-[2-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]-4-pyridinyl]-1,2,4-triazol-3-yl]amino]phenyl]-2,2,2-trifluoroacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[1-[2-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]-4-pyridinyl]-1,2,4-triazol-3-yl]amino]phenyl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[4-[[1-[2-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]-4-pyridinyl]-1,2,4-triazol-3-yl]amino]phenyl]-2,2,2-trifluoroacetamide (CID 11488960) is N-[4-[[1-[2-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]-4-pyridinyl]-1,2,4-triazol-3-yl]amino]phenyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[4-[[1-[2-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]-4-pyridinyl]-1,2,4-triazol-3-yl]amino]phenyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[4-[[1-[2-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]-4-pyridinyl]-1,2,4-triazol-3-yl]amino]phenyl]-2,2,2-trifluoroacetamide is CC(=O)N1[C@H](C)CN(c2cc(-n3cnc(Nc4ccc(NC(=O)C(F)(F)F)cc4)n3)ccn2)C[C@@H]1C.
What is the InChIKey of N-[4-[[1-[2-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]-4-pyridinyl]-1,2,4-triazol-3-yl]amino]phenyl]-2,2,2-trifluoroacetamide?
The InChIKey is TTYIFAWNFMBYJL-GASCZTMLSA-N. The full InChI is InChI=1S/C23H25F3N8O2/c1-14-11-32(12-15(2)34(14)16(3)35)20-10-19(8-9-27-20)33-13-28-22(31-33)30-18-6-4-17(5-7-18)29-21(36)23(24,25)26/h4-10,13-15H,11-12H2,1-3H3,(H,29,36)(H,30,31)/t14-,15+.
What are the key properties of N-[4-[[1-[2-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]-4-pyridinyl]-1,2,4-triazol-3-yl]amino]phenyl]-2,2,2-trifluoroacetamide?
N-[4-[[1-[2-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]-4-pyridinyl]-1,2,4-triazol-3-yl]amino]phenyl]-2,2,2-trifluoroacetamide has a molecular weight of 502.50 g/mol, XLogP of 3.35, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[1-[2-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]-4-pyridinyl]-1,2,4-triazol-3-yl]amino]phenyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 11488960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).