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

C25H25F3N4O2S — CID 59324148

IUPACN-propyl-N-[3,3,3-trifluoro-2-hydroxy-2-[[(1-phenylindazol-4-yl)amino]methyl]propyl]thiophene-3-carboxamide
SMILESCCCN(CC(O)(CNc1cccc2c1cnn2-c1ccccc1)C(F)(F)F)C(=O)c1ccsc1
InChIInChI=1S/C25H25F3N4O2S/c1-2-12-31(23(33)18-11-13-35-15-18)17-24(34,25(26,27)28)16-29-21-9-6-10-22-20(21)14-30-32(22)19-7-4-3-5-8-19/h3-11,13-15,29,34H,2,12,16-17H2,1H3
InChIKeyPBOUYLATIGNELQ-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-3-carboxamide

N-propyl-N-[3,3,3-trifluoro-2-hydroxy-2-[[(1-phenylindazol-4-yl)amino]methyl]propyl]thiophene-3-carboxamide (PubChem CID 59324148) 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-3-carboxamide.

Molecular Properties

Compound NameN-propyl-N-[3,3,3-trifluoro-2-hydroxy-2-[[(1-phenylindazol-4-yl)amino]methyl]propyl]thiophene-3-carboxamide
PubChem CID59324148
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-3-carboxamide
SMILESCCCN(CC(O)(CNc1cccc2c1cnn2-c1ccccc1)C(F)(F)F)C(=O)c1ccsc1
InChIInChI=1S/C25H25F3N4O2S/c1-2-12-31(23(33)18-11-13-35-15-18)17-24(34,25(26,27)28)16-29-21-9-6-10-22-20(21)14-30-32(22)19-7-4-3-5-8-19/h3-11,13-15,29,34H,2,12,16-17H2,1H3
InChIKeyPBOUYLATIGNELQ-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-3-carboxamide?
The IUPAC name of N-propyl-N-[3,3,3-trifluoro-2-hydroxy-2-[[(1-phenylindazol-4-yl)amino]methyl]propyl]thiophene-3-carboxamide (CID 59324148) is N-propyl-N-[3,3,3-trifluoro-2-hydroxy-2-[[(1-phenylindazol-4-yl)amino]methyl]propyl]thiophene-3-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-3-carboxamide?
The canonical SMILES for N-propyl-N-[3,3,3-trifluoro-2-hydroxy-2-[[(1-phenylindazol-4-yl)amino]methyl]propyl]thiophene-3-carboxamide is CCCN(CC(O)(CNc1cccc2c1cnn2-c1ccccc1)C(F)(F)F)C(=O)c1ccsc1.
What is the InChIKey of N-propyl-N-[3,3,3-trifluoro-2-hydroxy-2-[[(1-phenylindazol-4-yl)amino]methyl]propyl]thiophene-3-carboxamide?
The InChIKey is PBOUYLATIGNELQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F3N4O2S/c1-2-12-31(23(33)18-11-13-35-15-18)17-24(34,25(26,27)28)16-29-21-9-6-10-22-20(21)14-30-32(22)19-7-4-3-5-8-19/h3-11,13-15,29,34H,2,12,16-17H2,1H3.
What are the key properties of N-propyl-N-[3,3,3-trifluoro-2-hydroxy-2-[[(1-phenylindazol-4-yl)amino]methyl]propyl]thiophene-3-carboxamide?
N-propyl-N-[3,3,3-trifluoro-2-hydroxy-2-[[(1-phenylindazol-4-yl)amino]methyl]propyl]thiophene-3-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-3-carboxamide is sourced from PubChem (CID 59324148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).