N-[1-hydroxy-3-(1H-indol-3-yl)-2-methylpropan-2-yl]-5-[2-[4-(1H-pyrazol-5-yl)phenyl]ethynyl]-2-(trifluoromethoxy)benzamide

About N-[1-hydroxy-3-(1H-indol-3-yl)-2-methylpropan-2-yl]-5-[2-[4-(1H-pyrazol-5-yl)phenyl]ethynyl]-2-(trifluoromethoxy)benzamide

N-[1-hydroxy-3-(1H-indol-3-yl)-2-methylpropan-2-yl]-5-[2-[4-(1H-pyrazol-5-yl)phenyl]ethynyl]-2-(trifluoromethoxy)benzamide (PubChem CID 25185347) has the molecular formula C31H25F3N4O3 and a molecular weight of 558.56 g/mol. Its IUPAC name is N-[1-hydroxy-3-(1H-indol-3-yl)-2-methylpropan-2-yl]-5-[2-[4-(1H-pyrazol-5-yl)phenyl]ethynyl]-2-(trifluoromethoxy)benzamide.

Molecular Properties

Compound Name	N-[1-hydroxy-3-(1H-indol-3-yl)-2-methylpropan-2-yl]-5-[2-[4-(1H-pyrazol-5-yl)phenyl]ethynyl]-2-(trifluoromethoxy)benzamide
PubChem CID	25185347
Molecular Formula	C31H25F3N4O3
Molecular Weight	558.56 g/mol
Exact Mass	558.19
IUPAC Name	N-[1-hydroxy-3-(1H-indol-3-yl)-2-methylpropan-2-yl]-5-[2-[4-(1H-pyrazol-5-yl)phenyl]ethynyl]-2-(trifluoromethoxy)benzamide
SMILES	CC(CO)(Cc1c[nH]c2ccccc12)NC(=O)c1cc(C#Cc2ccc(-c3ccn[nH]3)cc2)ccc1OC(F)(F)F
InChI	InChI=1S/C31H25F3N4O3/c1-30(19-39,17-23-18-35-27-5-3-2-4-24(23)27)37-29(40)25-16-21(10-13-28(25)41-31(32,33)34)7-6-20-8-11-22(12-9-20)26-14-15-36-38-26/h2-5,8-16,18,35,39H,17,19H2,1H3,(H,36,38)(H,37,40)
InChIKey	UYGVBONCEOGTDH-UHFFFAOYSA-N
XLogP	5.58
TPSA	103.03 Å²
H-Bond Donors	4
H-Bond Acceptors	4
Rotatable Bonds	7
Heavy Atoms	41
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.56
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[1-hydroxy-3-(1H-indol-3-yl)-2-methylpropan-2-yl]-5-[2-[4-(1H-pyrazol-5-yl)phenyl]ethynyl]-2-(trifluoromethoxy)benzamide?

The IUPAC name of N-[1-hydroxy-3-(1H-indol-3-yl)-2-methylpropan-2-yl]-5-[2-[4-(1H-pyrazol-5-yl)phenyl]ethynyl]-2-(trifluoromethoxy)benzamide (CID 25185347) is N-[1-hydroxy-3-(1H-indol-3-yl)-2-methylpropan-2-yl]-5-[2-[4-(1H-pyrazol-5-yl)phenyl]ethynyl]-2-(trifluoromethoxy)benzamide.

What is the SMILES notation for N-[1-hydroxy-3-(1H-indol-3-yl)-2-methylpropan-2-yl]-5-[2-[4-(1H-pyrazol-5-yl)phenyl]ethynyl]-2-(trifluoromethoxy)benzamide?

The canonical SMILES for N-[1-hydroxy-3-(1H-indol-3-yl)-2-methylpropan-2-yl]-5-[2-[4-(1H-pyrazol-5-yl)phenyl]ethynyl]-2-(trifluoromethoxy)benzamide is CC(CO)(Cc1c[nH]c2ccccc12)NC(=O)c1cc(C#Cc2ccc(-c3ccn[nH]3)cc2)ccc1OC(F)(F)F.

What is the InChIKey of N-[1-hydroxy-3-(1H-indol-3-yl)-2-methylpropan-2-yl]-5-[2-[4-(1H-pyrazol-5-yl)phenyl]ethynyl]-2-(trifluoromethoxy)benzamide?

The InChIKey is UYGVBONCEOGTDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25F3N4O3/c1-30(19-39,17-23-18-35-27-5-3-2-4-24(23)27)37-29(40)25-16-21(10-13-28(25)41-31(32,33)34)7-6-20-8-11-22(12-9-20)26-14-15-36-38-26/h2-5,8-16,18,35,39H,17,19H2,1H3,(H,36,38)(H,37,40).

What are the key properties of N-[1-hydroxy-3-(1H-indol-3-yl)-2-methylpropan-2-yl]-5-[2-[4-(1H-pyrazol-5-yl)phenyl]ethynyl]-2-(trifluoromethoxy)benzamide?

N-[1-hydroxy-3-(1H-indol-3-yl)-2-methylpropan-2-yl]-5-[2-[4-(1H-pyrazol-5-yl)phenyl]ethynyl]-2-(trifluoromethoxy)benzamide has a molecular weight of 558.56 g/mol, XLogP of 5.58, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-hydroxy-3-(1H-indol-3-yl)-2-methylpropan-2-yl]-5-[2-[4-(1H-pyrazol-5-yl)phenyl]ethynyl]-2-(trifluoromethoxy)benzamide is sourced from PubChem (CID 25185347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).