N-[3-[[4-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]acetamide

C23H22F3N7O2 — CID 90704628

IUPACN-[3-[[4-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]acetamide
SMILESCC(=O)Nc1cccc(Nc2ncnc(N3CCN(C(=O)c4ccccc4C(F)(F)F)CC3)n2)c1
InChIInChI=1S/C23H22F3N7O2/c1-15(34)29-16-5-4-6-17(13-16)30-21-27-14-28-22(31-21)33-11-9-32(10-12-33)20(35)18-7-2-3-8-19(18)23(24,25)26/h2-8,13-14H,9-12H2,1H3,(H,29,34)(H,27,28,30,31)
InChIKeyIUGKCNFCUWVNBZ-UHFFFAOYSA-N
MW485.47 g/mol
LogP3.55
Rot. Bonds5

About N-[3-[[4-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]acetamide

N-[3-[[4-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]acetamide (PubChem CID 90704628) has the molecular formula C23H22F3N7O2 and a molecular weight of 485.47 g/mol. Its IUPAC name is N-[3-[[4-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]acetamide.

Molecular Properties

Compound NameN-[3-[[4-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]acetamide
PubChem CID90704628
Molecular FormulaC23H22F3N7O2
Molecular Weight485.47 g/mol
Exact Mass485.18
IUPAC NameN-[3-[[4-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]acetamide
SMILESCC(=O)Nc1cccc(Nc2ncnc(N3CCN(C(=O)c4ccccc4C(F)(F)F)CC3)n2)c1
InChIInChI=1S/C23H22F3N7O2/c1-15(34)29-16-5-4-6-17(13-16)30-21-27-14-28-22(31-21)33-11-9-32(10-12-33)20(35)18-7-2-3-8-19(18)23(24,25)26/h2-8,13-14H,9-12H2,1H3,(H,29,34)(H,27,28,30,31)
InChIKeyIUGKCNFCUWVNBZ-UHFFFAOYSA-N
XLogP3.55
TPSA103.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.47
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[4-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]acetamide?
The IUPAC name of N-[3-[[4-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]acetamide (CID 90704628) is N-[3-[[4-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]acetamide.
What is the SMILES notation for N-[3-[[4-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]acetamide?
The canonical SMILES for N-[3-[[4-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]acetamide is CC(=O)Nc1cccc(Nc2ncnc(N3CCN(C(=O)c4ccccc4C(F)(F)F)CC3)n2)c1.
What is the InChIKey of N-[3-[[4-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]acetamide?
The InChIKey is IUGKCNFCUWVNBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N7O2/c1-15(34)29-16-5-4-6-17(13-16)30-21-27-14-28-22(31-21)33-11-9-32(10-12-33)20(35)18-7-2-3-8-19(18)23(24,25)26/h2-8,13-14H,9-12H2,1H3,(H,29,34)(H,27,28,30,31).
What are the key properties of N-[3-[[4-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]acetamide?
N-[3-[[4-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]acetamide has a molecular weight of 485.47 g/mol, XLogP of 3.55, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[4-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]acetamide is sourced from PubChem (CID 90704628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).