[(2S)-1,9-dimethyl-5-[[4-(trifluoromethyl)phenyl]methyl]-2,3,4,6-tetrahydropyrido[2,3-b][1,5]diazocin-2-yl]methanol

C20H24F3N3O — CID 75529267

IUPAC[(2S)-1,9-dimethyl-5-[[4-(trifluoromethyl)phenyl]methyl]-2,3,4,6-tetrahydropyrido[2,3-b][1,5]diazocin-2-yl]methanol
SMILESCc1ccc2c(n1)N(C)[C@H](CO)CCN(Cc1ccc(C(F)(F)F)cc1)C2
InChIInChI=1S/C20H24F3N3O/c1-14-3-6-16-12-26(10-9-18(13-27)25(2)19(16)24-14)11-15-4-7-17(8-5-15)20(21,22)23/h3-8,18,27H,9-13H2,1-2H3/t18-/m0/s1
InChIKeyYYJMZHUGOXHEKG-SFHVURJKSA-N
MW379.43 g/mol
LogP3.61
Rot. Bonds3

About [(2S)-1,9-dimethyl-5-[[4-(trifluoromethyl)phenyl]methyl]-2,3,4,6-tetrahydropyrido[2,3-b][1,5]diazocin-2-yl]methanol

[(2S)-1,9-dimethyl-5-[[4-(trifluoromethyl)phenyl]methyl]-2,3,4,6-tetrahydropyrido[2,3-b][1,5]diazocin-2-yl]methanol (PubChem CID 75529267) has the molecular formula C20H24F3N3O and a molecular weight of 379.43 g/mol. Its IUPAC name is [(2S)-1,9-dimethyl-5-[[4-(trifluoromethyl)phenyl]methyl]-2,3,4,6-tetrahydropyrido[2,3-b][1,5]diazocin-2-yl]methanol.

Molecular Properties

Compound Name[(2S)-1,9-dimethyl-5-[[4-(trifluoromethyl)phenyl]methyl]-2,3,4,6-tetrahydropyrido[2,3-b][1,5]diazocin-2-yl]methanol
PubChem CID75529267
Molecular FormulaC20H24F3N3O
Molecular Weight379.43 g/mol
Exact Mass379.19
IUPAC Name[(2S)-1,9-dimethyl-5-[[4-(trifluoromethyl)phenyl]methyl]-2,3,4,6-tetrahydropyrido[2,3-b][1,5]diazocin-2-yl]methanol
SMILESCc1ccc2c(n1)N(C)[C@H](CO)CCN(Cc1ccc(C(F)(F)F)cc1)C2
InChIInChI=1S/C20H24F3N3O/c1-14-3-6-16-12-26(10-9-18(13-27)25(2)19(16)24-14)11-15-4-7-17(8-5-15)20(21,22)23/h3-8,18,27H,9-13H2,1-2H3/t18-/m0/s1
InChIKeyYYJMZHUGOXHEKG-SFHVURJKSA-N
XLogP3.61
TPSA39.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.43
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1,9-dimethyl-5-[[4-(trifluoromethyl)phenyl]methyl]-2,3,4,6-tetrahydropyrido[2,3-b][1,5]diazocin-2-yl]methanol?
The IUPAC name of [(2S)-1,9-dimethyl-5-[[4-(trifluoromethyl)phenyl]methyl]-2,3,4,6-tetrahydropyrido[2,3-b][1,5]diazocin-2-yl]methanol (CID 75529267) is [(2S)-1,9-dimethyl-5-[[4-(trifluoromethyl)phenyl]methyl]-2,3,4,6-tetrahydropyrido[2,3-b][1,5]diazocin-2-yl]methanol.
What is the SMILES notation for [(2S)-1,9-dimethyl-5-[[4-(trifluoromethyl)phenyl]methyl]-2,3,4,6-tetrahydropyrido[2,3-b][1,5]diazocin-2-yl]methanol?
The canonical SMILES for [(2S)-1,9-dimethyl-5-[[4-(trifluoromethyl)phenyl]methyl]-2,3,4,6-tetrahydropyrido[2,3-b][1,5]diazocin-2-yl]methanol is Cc1ccc2c(n1)N(C)[C@H](CO)CCN(Cc1ccc(C(F)(F)F)cc1)C2.
What is the InChIKey of [(2S)-1,9-dimethyl-5-[[4-(trifluoromethyl)phenyl]methyl]-2,3,4,6-tetrahydropyrido[2,3-b][1,5]diazocin-2-yl]methanol?
The InChIKey is YYJMZHUGOXHEKG-SFHVURJKSA-N. The full InChI is InChI=1S/C20H24F3N3O/c1-14-3-6-16-12-26(10-9-18(13-27)25(2)19(16)24-14)11-15-4-7-17(8-5-15)20(21,22)23/h3-8,18,27H,9-13H2,1-2H3/t18-/m0/s1.
What are the key properties of [(2S)-1,9-dimethyl-5-[[4-(trifluoromethyl)phenyl]methyl]-2,3,4,6-tetrahydropyrido[2,3-b][1,5]diazocin-2-yl]methanol?
[(2S)-1,9-dimethyl-5-[[4-(trifluoromethyl)phenyl]methyl]-2,3,4,6-tetrahydropyrido[2,3-b][1,5]diazocin-2-yl]methanol has a molecular weight of 379.43 g/mol, XLogP of 3.61, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1,9-dimethyl-5-[[4-(trifluoromethyl)phenyl]methyl]-2,3,4,6-tetrahydropyrido[2,3-b][1,5]diazocin-2-yl]methanol is sourced from PubChem (CID 75529267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).