N-[3-[5-(1,2-dihydrotriazet-4-yl)-2-[2-[4-hydroxy-2-(trifluoromethyl)phenyl]ethynyl]phenyl]propyl]-2-methylpropanamide

C23H23F3N4O2 — CID 121277467

IUPACN-[3-[5-(1,2-dihydrotriazet-4-yl)-2-[2-[4-hydroxy-2-(trifluoromethyl)phenyl]ethynyl]phenyl]propyl]-2-methylpropanamide
SMILESCC(C)C(=O)NCCCc1cc(-c2n[nH][nH]2)ccc1C#Cc1ccc(O)cc1C(F)(F)F
InChIInChI=1S/C23H23F3N4O2/c1-14(2)22(32)27-11-3-4-17-12-18(21-28-30-29-21)8-6-15(17)5-7-16-9-10-19(31)13-20(16)23(24,25)26/h6,8-10,12-14,30-31H,3-4,11H2,1-2H3,(H,27,32)(H,28,29)
InChIKeyGNYGTYLWMFZFNM-UHFFFAOYSA-N
MW444.46 g/mol
LogP4.23
Rot. Bonds6

About N-[3-[5-(1,2-dihydrotriazet-4-yl)-2-[2-[4-hydroxy-2-(trifluoromethyl)phenyl]ethynyl]phenyl]propyl]-2-methylpropanamide

N-[3-[5-(1,2-dihydrotriazet-4-yl)-2-[2-[4-hydroxy-2-(trifluoromethyl)phenyl]ethynyl]phenyl]propyl]-2-methylpropanamide (PubChem CID 121277467) has the molecular formula C23H23F3N4O2 and a molecular weight of 444.46 g/mol. Its IUPAC name is N-[3-[5-(1,2-dihydrotriazet-4-yl)-2-[2-[4-hydroxy-2-(trifluoromethyl)phenyl]ethynyl]phenyl]propyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[3-[5-(1,2-dihydrotriazet-4-yl)-2-[2-[4-hydroxy-2-(trifluoromethyl)phenyl]ethynyl]phenyl]propyl]-2-methylpropanamide
PubChem CID121277467
Molecular FormulaC23H23F3N4O2
Molecular Weight444.46 g/mol
Exact Mass444.18
IUPAC NameN-[3-[5-(1,2-dihydrotriazet-4-yl)-2-[2-[4-hydroxy-2-(trifluoromethyl)phenyl]ethynyl]phenyl]propyl]-2-methylpropanamide
SMILESCC(C)C(=O)NCCCc1cc(-c2n[nH][nH]2)ccc1C#Cc1ccc(O)cc1C(F)(F)F
InChIInChI=1S/C23H23F3N4O2/c1-14(2)22(32)27-11-3-4-17-12-18(21-28-30-29-21)8-6-15(17)5-7-16-9-10-19(31)13-20(16)23(24,25)26/h6,8-10,12-14,30-31H,3-4,11H2,1-2H3,(H,27,32)(H,28,29)
InChIKeyGNYGTYLWMFZFNM-UHFFFAOYSA-N
XLogP4.23
TPSA93.80 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.46
LogP ≤ 54.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-(3-fluoropropyl)-4-[2-[4-hydroxy-2-(trifluoromethyl)phenyl]ethynyl]benzoic acid
CID 121271407
4-[2-[4-hydroxy-2-(trifluoromethyl)phenyl]ethynyl]-3-(4-methyl-3-oxopentyl)benzonitrile
CID 145059605
ethyl 4-[2-[4-hydroxy-2-(trifluoromethyl)phenyl]ethynyl]-3-[3-(tetrazol-1-yl)propyl]benzoate
CID 121271296
4-[2-[4-hydroxy-2-(trifluoromethyl)phenyl]ethynyl]-3-[3-(2-methylimidazol-1-yl)propyl]benzonitrile
CID 121271231
2,5-difluoro-4-[2-[4-hydroxy-2-(trifluoromethyl)phenyl]ethynyl]benzoic acid
CID 121271467
4-[2-[4-hydroxy-2-(trifluoromethyl)phenyl]ethynyl]-2-methylbenzoic acid
CID 145059507
2-methyl-N-[2-[1-[2-(trifluoromethyl)phenyl]ethylamino]ethyl]propanamide
CID 43111148
2-methyl-N-[3-(4-methylphenyl)propyl]propanamide
CID 56920541
4-[2-[4-hydroxy-2-(trifluoromethyl)phenyl]ethynyl]-3-(4-methylphenyl)benzonitrile
CID 145059634
3-methylhexyl 4-[2-[4-hydroxy-2-(trifluoromethyl)phenyl]ethynyl]-3-[(E)-prop-1-enyl]benzoate
CID 162575478
3-[4-hydroxy-2-(trifluoromethyl)phenyl]propanoic acid
CID 84697357
hexyl 3-fluoro-2-[2-[4-hydroxy-2-(trifluoromethyl)phenyl]ethynyl]benzoate
CID 121271418

Frequently Asked Questions

What is the IUPAC name of N-[3-[5-(1,2-dihydrotriazet-4-yl)-2-[2-[4-hydroxy-2-(trifluoromethyl)phenyl]ethynyl]phenyl]propyl]-2-methylpropanamide?
The IUPAC name of N-[3-[5-(1,2-dihydrotriazet-4-yl)-2-[2-[4-hydroxy-2-(trifluoromethyl)phenyl]ethynyl]phenyl]propyl]-2-methylpropanamide (CID 121277467) is N-[3-[5-(1,2-dihydrotriazet-4-yl)-2-[2-[4-hydroxy-2-(trifluoromethyl)phenyl]ethynyl]phenyl]propyl]-2-methylpropanamide.
What is the SMILES notation for N-[3-[5-(1,2-dihydrotriazet-4-yl)-2-[2-[4-hydroxy-2-(trifluoromethyl)phenyl]ethynyl]phenyl]propyl]-2-methylpropanamide?
The canonical SMILES for N-[3-[5-(1,2-dihydrotriazet-4-yl)-2-[2-[4-hydroxy-2-(trifluoromethyl)phenyl]ethynyl]phenyl]propyl]-2-methylpropanamide is CC(C)C(=O)NCCCc1cc(-c2n[nH][nH]2)ccc1C#Cc1ccc(O)cc1C(F)(F)F.
What is the InChIKey of N-[3-[5-(1,2-dihydrotriazet-4-yl)-2-[2-[4-hydroxy-2-(trifluoromethyl)phenyl]ethynyl]phenyl]propyl]-2-methylpropanamide?
The InChIKey is GNYGTYLWMFZFNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N4O2/c1-14(2)22(32)27-11-3-4-17-12-18(21-28-30-29-21)8-6-15(17)5-7-16-9-10-19(31)13-20(16)23(24,25)26/h6,8-10,12-14,30-31H,3-4,11H2,1-2H3,(H,27,32)(H,28,29).
What are the key properties of N-[3-[5-(1,2-dihydrotriazet-4-yl)-2-[2-[4-hydroxy-2-(trifluoromethyl)phenyl]ethynyl]phenyl]propyl]-2-methylpropanamide?
N-[3-[5-(1,2-dihydrotriazet-4-yl)-2-[2-[4-hydroxy-2-(trifluoromethyl)phenyl]ethynyl]phenyl]propyl]-2-methylpropanamide has a molecular weight of 444.46 g/mol, XLogP of 4.23, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-(1,2-dihydrotriazet-4-yl)-2-[2-[4-hydroxy-2-(trifluoromethyl)phenyl]ethynyl]phenyl]propyl]-2-methylpropanamide is sourced from PubChem (CID 121277467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).