N-propyl-N-[3,3,3-trifluoro-2-hydroxy-2-[[(1-phenylindazol-4-yl)amino]methyl]propyl]thiophene-2-carboxamide

C25H25F3N4O2S — CID 59324150

IUPACN-propyl-N-[3,3,3-trifluoro-2-hydroxy-2-[[(1-phenylindazol-4-yl)amino]methyl]propyl]thiophene-2-carboxamide
SMILESCCCN(CC(O)(CNc1cccc2c1cnn2-c1ccccc1)C(F)(F)F)C(=O)c1cccs1
InChIInChI=1S/C25H25F3N4O2S/c1-2-13-31(23(33)22-12-7-14-35-22)17-24(34,25(26,27)28)16-29-20-10-6-11-21-19(20)15-30-32(21)18-8-4-3-5-9-18/h3-12,14-15,29,34H,2,13,16-17H2,1H3
InChIKeyXUTCHAHJIZTUQG-UHFFFAOYSA-N
MW502.56 g/mol
LogP5.34
Rot. Bonds9

About N-propyl-N-[3,3,3-trifluoro-2-hydroxy-2-[[(1-phenylindazol-4-yl)amino]methyl]propyl]thiophene-2-carboxamide

N-propyl-N-[3,3,3-trifluoro-2-hydroxy-2-[[(1-phenylindazol-4-yl)amino]methyl]propyl]thiophene-2-carboxamide (PubChem CID 59324150) has the molecular formula C25H25F3N4O2S and a molecular weight of 502.56 g/mol. Its IUPAC name is N-propyl-N-[3,3,3-trifluoro-2-hydroxy-2-[[(1-phenylindazol-4-yl)amino]methyl]propyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-propyl-N-[3,3,3-trifluoro-2-hydroxy-2-[[(1-phenylindazol-4-yl)amino]methyl]propyl]thiophene-2-carboxamide
PubChem CID59324150
Molecular FormulaC25H25F3N4O2S
Molecular Weight502.56 g/mol
Exact Mass502.17
IUPAC NameN-propyl-N-[3,3,3-trifluoro-2-hydroxy-2-[[(1-phenylindazol-4-yl)amino]methyl]propyl]thiophene-2-carboxamide
SMILESCCCN(CC(O)(CNc1cccc2c1cnn2-c1ccccc1)C(F)(F)F)C(=O)c1cccs1
InChIInChI=1S/C25H25F3N4O2S/c1-2-13-31(23(33)22-12-7-14-35-22)17-24(34,25(26,27)28)16-29-20-10-6-11-21-19(20)15-30-32(21)18-8-4-3-5-9-18/h3-12,14-15,29,34H,2,13,16-17H2,1H3
InChIKeyXUTCHAHJIZTUQG-UHFFFAOYSA-N
XLogP5.34
TPSA70.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.56
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-propyl-N-[3,3,3-trifluoro-2-hydroxy-2-[[(1-phenylindazol-4-yl)amino]methyl]propyl]thiophene-2-carboxamide?
The IUPAC name of N-propyl-N-[3,3,3-trifluoro-2-hydroxy-2-[[(1-phenylindazol-4-yl)amino]methyl]propyl]thiophene-2-carboxamide (CID 59324150) is N-propyl-N-[3,3,3-trifluoro-2-hydroxy-2-[[(1-phenylindazol-4-yl)amino]methyl]propyl]thiophene-2-carboxamide.
What is the SMILES notation for N-propyl-N-[3,3,3-trifluoro-2-hydroxy-2-[[(1-phenylindazol-4-yl)amino]methyl]propyl]thiophene-2-carboxamide?
The canonical SMILES for N-propyl-N-[3,3,3-trifluoro-2-hydroxy-2-[[(1-phenylindazol-4-yl)amino]methyl]propyl]thiophene-2-carboxamide is CCCN(CC(O)(CNc1cccc2c1cnn2-c1ccccc1)C(F)(F)F)C(=O)c1cccs1.
What is the InChIKey of N-propyl-N-[3,3,3-trifluoro-2-hydroxy-2-[[(1-phenylindazol-4-yl)amino]methyl]propyl]thiophene-2-carboxamide?
The InChIKey is XUTCHAHJIZTUQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F3N4O2S/c1-2-13-31(23(33)22-12-7-14-35-22)17-24(34,25(26,27)28)16-29-20-10-6-11-21-19(20)15-30-32(21)18-8-4-3-5-9-18/h3-12,14-15,29,34H,2,13,16-17H2,1H3.
What are the key properties of N-propyl-N-[3,3,3-trifluoro-2-hydroxy-2-[[(1-phenylindazol-4-yl)amino]methyl]propyl]thiophene-2-carboxamide?
N-propyl-N-[3,3,3-trifluoro-2-hydroxy-2-[[(1-phenylindazol-4-yl)amino]methyl]propyl]thiophene-2-carboxamide has a molecular weight of 502.56 g/mol, XLogP of 5.34, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-propyl-N-[3,3,3-trifluoro-2-hydroxy-2-[[(1-phenylindazol-4-yl)amino]methyl]propyl]thiophene-2-carboxamide is sourced from PubChem (CID 59324150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).