4-[4-[(2S)-3-hydroxy-2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]propyl]phenoxy]-N-(trifluoromethylsulfonyl)quinoline-7-carboxamide

C29H28F3N3O7S — CID 70162714

IUPAC4-[4-[(2S)-3-hydroxy-2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]propyl]phenoxy]-N-(trifluoromethylsulfonyl)quinoline-7-carboxamide
SMILESO=C(NS(=O)(=O)C(F)(F)F)c1ccc2c(Oc3ccc(C[C@@H](CO)NC[C@H](O)COc4ccccc4)cc3)ccnc2c1
InChIInChI=1S/C29H28F3N3O7S/c30-29(31,32)43(39,40)35-28(38)20-8-11-25-26(15-20)33-13-12-27(25)42-24-9-6-19(7-10-24)14-21(17-36)34-16-22(37)18-41-23-4-2-1-3-5-23/h1-13,15,21-22,34,36-37H,14,16-18H2,(H,35,38)/t21-,22-/m0/s1
InChIKeyXBBQEJHESPDGDU-VXKWHMMOSA-N
MW619.62 g/mol
LogP3.54
Rot. Bonds13

About 4-[4-[(2S)-3-hydroxy-2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]propyl]phenoxy]-N-(trifluoromethylsulfonyl)quinoline-7-carboxamide

4-[4-[(2S)-3-hydroxy-2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]propyl]phenoxy]-N-(trifluoromethylsulfonyl)quinoline-7-carboxamide (PubChem CID 70162714) has the molecular formula C29H28F3N3O7S and a molecular weight of 619.62 g/mol. Its IUPAC name is 4-[4-[(2S)-3-hydroxy-2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]propyl]phenoxy]-N-(trifluoromethylsulfonyl)quinoline-7-carboxamide.

Molecular Properties

Compound Name4-[4-[(2S)-3-hydroxy-2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]propyl]phenoxy]-N-(trifluoromethylsulfonyl)quinoline-7-carboxamide
PubChem CID70162714
Molecular FormulaC29H28F3N3O7S
Molecular Weight619.62 g/mol
Exact Mass619.16
IUPAC Name4-[4-[(2S)-3-hydroxy-2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]propyl]phenoxy]-N-(trifluoromethylsulfonyl)quinoline-7-carboxamide
SMILESO=C(NS(=O)(=O)C(F)(F)F)c1ccc2c(Oc3ccc(C[C@@H](CO)NC[C@H](O)COc4ccccc4)cc3)ccnc2c1
InChIInChI=1S/C29H28F3N3O7S/c30-29(31,32)43(39,40)35-28(38)20-8-11-25-26(15-20)33-13-12-27(25)42-24-9-6-19(7-10-24)14-21(17-36)34-16-22(37)18-41-23-4-2-1-3-5-23/h1-13,15,21-22,34,36-37H,14,16-18H2,(H,35,38)/t21-,22-/m0/s1
InChIKeyXBBQEJHESPDGDU-VXKWHMMOSA-N
XLogP3.54
TPSA147.08 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500619.62
LogP ≤ 53.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(2S)-3-hydroxy-2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]propyl]phenoxy]-N-(trifluoromethylsulfonyl)quinoline-7-carboxamide?
The IUPAC name of 4-[4-[(2S)-3-hydroxy-2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]propyl]phenoxy]-N-(trifluoromethylsulfonyl)quinoline-7-carboxamide (CID 70162714) is 4-[4-[(2S)-3-hydroxy-2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]propyl]phenoxy]-N-(trifluoromethylsulfonyl)quinoline-7-carboxamide.
What is the SMILES notation for 4-[4-[(2S)-3-hydroxy-2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]propyl]phenoxy]-N-(trifluoromethylsulfonyl)quinoline-7-carboxamide?
The canonical SMILES for 4-[4-[(2S)-3-hydroxy-2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]propyl]phenoxy]-N-(trifluoromethylsulfonyl)quinoline-7-carboxamide is O=C(NS(=O)(=O)C(F)(F)F)c1ccc2c(Oc3ccc(C[C@@H](CO)NC[C@H](O)COc4ccccc4)cc3)ccnc2c1.
What is the InChIKey of 4-[4-[(2S)-3-hydroxy-2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]propyl]phenoxy]-N-(trifluoromethylsulfonyl)quinoline-7-carboxamide?
The InChIKey is XBBQEJHESPDGDU-VXKWHMMOSA-N. The full InChI is InChI=1S/C29H28F3N3O7S/c30-29(31,32)43(39,40)35-28(38)20-8-11-25-26(15-20)33-13-12-27(25)42-24-9-6-19(7-10-24)14-21(17-36)34-16-22(37)18-41-23-4-2-1-3-5-23/h1-13,15,21-22,34,36-37H,14,16-18H2,(H,35,38)/t21-,22-/m0/s1.
What are the key properties of 4-[4-[(2S)-3-hydroxy-2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]propyl]phenoxy]-N-(trifluoromethylsulfonyl)quinoline-7-carboxamide?
4-[4-[(2S)-3-hydroxy-2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]propyl]phenoxy]-N-(trifluoromethylsulfonyl)quinoline-7-carboxamide has a molecular weight of 619.62 g/mol, XLogP of 3.54, 13 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(2S)-3-hydroxy-2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]propyl]phenoxy]-N-(trifluoromethylsulfonyl)quinoline-7-carboxamide is sourced from PubChem (CID 70162714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).