2-[3-[2-[[(2R)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]propyl]phenyl]-N-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]acetamide

C26H28F4N4O2 — CID 11225878

IUPAC2-[3-[2-[[(2R)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]propyl]phenyl]-N-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]acetamide
SMILESCC(Cc1cccc(CC(=O)NCc2cc(F)ccc2C(F)(F)F)c1)NC[C@H](O)c1ccc(N)nc1
InChIInChI=1S/C26H28F4N4O2/c1-16(32-15-23(35)19-5-8-24(31)33-13-19)9-17-3-2-4-18(10-17)11-25(36)34-14-20-12-21(27)6-7-22(20)26(28,29)30/h2-8,10,12-13,16,23,32,35H,9,11,14-15H2,1H3,(H2,31,33)(H,34,36)/t16?,23-/m0/s1
InChIKeyJJLYDVAFDJCGFS-KESSSICBSA-N
MW504.53 g/mol
LogP3.93
Rot. Bonds10

About 2-[3-[2-[[(2R)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]propyl]phenyl]-N-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]acetamide

2-[3-[2-[[(2R)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]propyl]phenyl]-N-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]acetamide (PubChem CID 11225878) has the molecular formula C26H28F4N4O2 and a molecular weight of 504.53 g/mol. Its IUPAC name is 2-[3-[2-[[(2R)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]propyl]phenyl]-N-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]acetamide.

Molecular Properties

Compound Name2-[3-[2-[[(2R)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]propyl]phenyl]-N-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]acetamide
PubChem CID11225878
Molecular FormulaC26H28F4N4O2
Molecular Weight504.53 g/mol
Exact Mass504.21
IUPAC Name2-[3-[2-[[(2R)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]propyl]phenyl]-N-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]acetamide
SMILESCC(Cc1cccc(CC(=O)NCc2cc(F)ccc2C(F)(F)F)c1)NC[C@H](O)c1ccc(N)nc1
InChIInChI=1S/C26H28F4N4O2/c1-16(32-15-23(35)19-5-8-24(31)33-13-19)9-17-3-2-4-18(10-17)11-25(36)34-14-20-12-21(27)6-7-22(20)26(28,29)30/h2-8,10,12-13,16,23,32,35H,9,11,14-15H2,1H3,(H2,31,33)(H,34,36)/t16?,23-/m0/s1
InChIKeyJJLYDVAFDJCGFS-KESSSICBSA-N
XLogP3.93
TPSA100.27 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.53
LogP ≤ 53.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[[(2R)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]propyl]phenyl]-N-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]acetamide?
The IUPAC name of 2-[3-[2-[[(2R)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]propyl]phenyl]-N-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]acetamide (CID 11225878) is 2-[3-[2-[[(2R)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]propyl]phenyl]-N-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]acetamide.
What is the SMILES notation for 2-[3-[2-[[(2R)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]propyl]phenyl]-N-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]acetamide?
The canonical SMILES for 2-[3-[2-[[(2R)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]propyl]phenyl]-N-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]acetamide is CC(Cc1cccc(CC(=O)NCc2cc(F)ccc2C(F)(F)F)c1)NC[C@H](O)c1ccc(N)nc1.
What is the InChIKey of 2-[3-[2-[[(2R)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]propyl]phenyl]-N-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]acetamide?
The InChIKey is JJLYDVAFDJCGFS-KESSSICBSA-N. The full InChI is InChI=1S/C26H28F4N4O2/c1-16(32-15-23(35)19-5-8-24(31)33-13-19)9-17-3-2-4-18(10-17)11-25(36)34-14-20-12-21(27)6-7-22(20)26(28,29)30/h2-8,10,12-13,16,23,32,35H,9,11,14-15H2,1H3,(H2,31,33)(H,34,36)/t16?,23-/m0/s1.
What are the key properties of 2-[3-[2-[[(2R)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]propyl]phenyl]-N-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]acetamide?
2-[3-[2-[[(2R)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]propyl]phenyl]-N-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]acetamide has a molecular weight of 504.53 g/mol, XLogP of 3.93, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-[[(2R)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]propyl]phenyl]-N-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]acetamide is sourced from PubChem (CID 11225878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).