2,2,2-trifluoro-N-[2-[3-[[(9R,10R)-9-hydroxy-2-oxo-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-10-yl]amino]butyl]phenyl]acetamide

C23H25F3N4O3 — CID 59755797

IUPAC2,2,2-trifluoro-N-[2-[3-[[(9R,10R)-9-hydroxy-2-oxo-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-10-yl]amino]butyl]phenyl]acetamide
SMILESCC(CCc1ccccc1NC(=O)C(F)(F)F)N[C@@H]1CCn2c(=O)[nH]c3cccc(c32)[C@H]1O
InChIInChI=1S/C23H25F3N4O3/c1-13(9-10-14-5-2-3-7-16(14)28-21(32)23(24,25)26)27-18-11-12-30-19-15(20(18)31)6-4-8-17(19)29-22(30)33/h2-8,13,18,20,27,31H,9-12H2,1H3,(H,28,32)(H,29,33)/t13?,18-,20-/m1/s1
InChIKeyGQFHJQIFQDGUDN-FXJFYJPLSA-N
MW462.47 g/mol
LogP3.25
Rot. Bonds6

About 2,2,2-trifluoro-N-[2-[3-[[(9R,10R)-9-hydroxy-2-oxo-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-10-yl]amino]butyl]phenyl]acetamide

2,2,2-trifluoro-N-[2-[3-[[(9R,10R)-9-hydroxy-2-oxo-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-10-yl]amino]butyl]phenyl]acetamide (PubChem CID 59755797) has the molecular formula C23H25F3N4O3 and a molecular weight of 462.47 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[2-[3-[[(9R,10R)-9-hydroxy-2-oxo-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-10-yl]amino]butyl]phenyl]acetamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-[2-[3-[[(9R,10R)-9-hydroxy-2-oxo-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-10-yl]amino]butyl]phenyl]acetamide
PubChem CID59755797
Molecular FormulaC23H25F3N4O3
Molecular Weight462.47 g/mol
Exact Mass462.19
IUPAC Name2,2,2-trifluoro-N-[2-[3-[[(9R,10R)-9-hydroxy-2-oxo-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-10-yl]amino]butyl]phenyl]acetamide
SMILESCC(CCc1ccccc1NC(=O)C(F)(F)F)N[C@@H]1CCn2c(=O)[nH]c3cccc(c32)[C@H]1O
InChIInChI=1S/C23H25F3N4O3/c1-13(9-10-14-5-2-3-7-16(14)28-21(32)23(24,25)26)27-18-11-12-30-19-15(20(18)31)6-4-8-17(19)29-22(30)33/h2-8,13,18,20,27,31H,9-12H2,1H3,(H,28,32)(H,29,33)/t13?,18-,20-/m1/s1
InChIKeyGQFHJQIFQDGUDN-FXJFYJPLSA-N
XLogP3.25
TPSA99.15 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.47
LogP ≤ 53.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 2,2,2-trifluoro-N-[2-[3-[[(9R,10R)-9-hydroxy-2-oxo-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-10-yl]amino]butyl]phenyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-[2-[3-[[(9R,10R)-9-hydroxy-2-oxo-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-10-yl]amino]butyl]phenyl]acetamide?
The IUPAC name of 2,2,2-trifluoro-N-[2-[3-[[(9R,10R)-9-hydroxy-2-oxo-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-10-yl]amino]butyl]phenyl]acetamide (CID 59755797) is 2,2,2-trifluoro-N-[2-[3-[[(9R,10R)-9-hydroxy-2-oxo-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-10-yl]amino]butyl]phenyl]acetamide.
What is the SMILES notation for 2,2,2-trifluoro-N-[2-[3-[[(9R,10R)-9-hydroxy-2-oxo-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-10-yl]amino]butyl]phenyl]acetamide?
The canonical SMILES for 2,2,2-trifluoro-N-[2-[3-[[(9R,10R)-9-hydroxy-2-oxo-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-10-yl]amino]butyl]phenyl]acetamide is CC(CCc1ccccc1NC(=O)C(F)(F)F)N[C@@H]1CCn2c(=O)[nH]c3cccc(c32)[C@H]1O.
What is the InChIKey of 2,2,2-trifluoro-N-[2-[3-[[(9R,10R)-9-hydroxy-2-oxo-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-10-yl]amino]butyl]phenyl]acetamide?
The InChIKey is GQFHJQIFQDGUDN-FXJFYJPLSA-N. The full InChI is InChI=1S/C23H25F3N4O3/c1-13(9-10-14-5-2-3-7-16(14)28-21(32)23(24,25)26)27-18-11-12-30-19-15(20(18)31)6-4-8-17(19)29-22(30)33/h2-8,13,18,20,27,31H,9-12H2,1H3,(H,28,32)(H,29,33)/t13?,18-,20-/m1/s1.
What are the key properties of 2,2,2-trifluoro-N-[2-[3-[[(9R,10R)-9-hydroxy-2-oxo-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-10-yl]amino]butyl]phenyl]acetamide?
2,2,2-trifluoro-N-[2-[3-[[(9R,10R)-9-hydroxy-2-oxo-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-10-yl]amino]butyl]phenyl]acetamide has a molecular weight of 462.47 g/mol, XLogP of 3.25, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-[2-[3-[[(9R,10R)-9-hydroxy-2-oxo-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-10-yl]amino]butyl]phenyl]acetamide is sourced from PubChem (CID 59755797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).