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

C27H27F3N4O2 — CID 45273665

IUPACN-propyl-N-[3,3,3-trifluoro-2-hydroxy-2-[[(1-phenylindazol-4-yl)amino]methyl]propyl]benzamide
SMILESCCCN(CC(O)(CNc1cccc2c1cnn2-c1ccccc1)C(F)(F)F)C(=O)c1ccccc1
InChIInChI=1S/C27H27F3N4O2/c1-2-16-33(25(35)20-10-5-3-6-11-20)19-26(36,27(28,29)30)18-31-23-14-9-15-24-22(23)17-32-34(24)21-12-7-4-8-13-21/h3-15,17,31,36H,2,16,18-19H2,1H3
InChIKeyADVQHWADXWMWRV-UHFFFAOYSA-N
MW496.53 g/mol
LogP5.28
Rot. Bonds9

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

N-propyl-N-[3,3,3-trifluoro-2-hydroxy-2-[[(1-phenylindazol-4-yl)amino]methyl]propyl]benzamide (PubChem CID 45273665) has the molecular formula C27H27F3N4O2 and a molecular weight of 496.53 g/mol. Its IUPAC name is N-propyl-N-[3,3,3-trifluoro-2-hydroxy-2-[[(1-phenylindazol-4-yl)amino]methyl]propyl]benzamide.

Molecular Properties

Compound NameN-propyl-N-[3,3,3-trifluoro-2-hydroxy-2-[[(1-phenylindazol-4-yl)amino]methyl]propyl]benzamide
PubChem CID45273665
Molecular FormulaC27H27F3N4O2
Molecular Weight496.53 g/mol
Exact Mass496.21
IUPAC NameN-propyl-N-[3,3,3-trifluoro-2-hydroxy-2-[[(1-phenylindazol-4-yl)amino]methyl]propyl]benzamide
SMILESCCCN(CC(O)(CNc1cccc2c1cnn2-c1ccccc1)C(F)(F)F)C(=O)c1ccccc1
InChIInChI=1S/C27H27F3N4O2/c1-2-16-33(25(35)20-10-5-3-6-11-20)19-26(36,27(28,29)30)18-31-23-14-9-15-24-22(23)17-32-34(24)21-12-7-4-8-13-21/h3-15,17,31,36H,2,16,18-19H2,1H3
InChIKeyADVQHWADXWMWRV-UHFFFAOYSA-N
XLogP5.28
TPSA70.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.53
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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]benzamide?
The IUPAC name of N-propyl-N-[3,3,3-trifluoro-2-hydroxy-2-[[(1-phenylindazol-4-yl)amino]methyl]propyl]benzamide (CID 45273665) is N-propyl-N-[3,3,3-trifluoro-2-hydroxy-2-[[(1-phenylindazol-4-yl)amino]methyl]propyl]benzamide.
What is the SMILES notation for N-propyl-N-[3,3,3-trifluoro-2-hydroxy-2-[[(1-phenylindazol-4-yl)amino]methyl]propyl]benzamide?
The canonical SMILES for N-propyl-N-[3,3,3-trifluoro-2-hydroxy-2-[[(1-phenylindazol-4-yl)amino]methyl]propyl]benzamide is CCCN(CC(O)(CNc1cccc2c1cnn2-c1ccccc1)C(F)(F)F)C(=O)c1ccccc1.
What is the InChIKey of N-propyl-N-[3,3,3-trifluoro-2-hydroxy-2-[[(1-phenylindazol-4-yl)amino]methyl]propyl]benzamide?
The InChIKey is ADVQHWADXWMWRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F3N4O2/c1-2-16-33(25(35)20-10-5-3-6-11-20)19-26(36,27(28,29)30)18-31-23-14-9-15-24-22(23)17-32-34(24)21-12-7-4-8-13-21/h3-15,17,31,36H,2,16,18-19H2,1H3.
What are the key properties of N-propyl-N-[3,3,3-trifluoro-2-hydroxy-2-[[(1-phenylindazol-4-yl)amino]methyl]propyl]benzamide?
N-propyl-N-[3,3,3-trifluoro-2-hydroxy-2-[[(1-phenylindazol-4-yl)amino]methyl]propyl]benzamide has a molecular weight of 496.53 g/mol, XLogP of 5.28, 9 rotatable bonds, 2 hydrogen bond donors, and 5 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]benzamide is sourced from PubChem (CID 45273665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).