(2S)-1,1,1-trifluoro-2-[1-[[4-(4-fluorophenyl)-2-morpholin-4-ylquinolin-7-yl]methyl]triazol-4-yl]butan-2-ol

C26H25F4N5O2 — CID 66790353

IUPAC(2S)-1,1,1-trifluoro-2-[1-[[4-(4-fluorophenyl)-2-morpholin-4-ylquinolin-7-yl]methyl]triazol-4-yl]butan-2-ol
SMILESCC[C@](O)(c1cn(Cc2ccc3c(-c4ccc(F)cc4)cc(N4CCOCC4)nc3c2)nn1)C(F)(F)F
InChIInChI=1S/C26H25F4N5O2/c1-2-25(36,26(28,29)30)23-16-35(33-32-23)15-17-3-8-20-21(18-4-6-19(27)7-5-18)14-24(31-22(20)13-17)34-9-11-37-12-10-34/h3-8,13-14,16,36H,2,9-12,15H2,1H3/t25-/m0/s1
InChIKeyJSHWDQKALAXBJJ-VWLOTQADSA-N
MW515.51 g/mol
LogP4.68
Rot. Bonds6

About (2S)-1,1,1-trifluoro-2-[1-[[4-(4-fluorophenyl)-2-morpholin-4-ylquinolin-7-yl]methyl]triazol-4-yl]butan-2-ol

(2S)-1,1,1-trifluoro-2-[1-[[4-(4-fluorophenyl)-2-morpholin-4-ylquinolin-7-yl]methyl]triazol-4-yl]butan-2-ol (PubChem CID 66790353) has the molecular formula C26H25F4N5O2 and a molecular weight of 515.51 g/mol. Its IUPAC name is (2S)-1,1,1-trifluoro-2-[1-[[4-(4-fluorophenyl)-2-morpholin-4-ylquinolin-7-yl]methyl]triazol-4-yl]butan-2-ol.

Molecular Properties

Compound Name(2S)-1,1,1-trifluoro-2-[1-[[4-(4-fluorophenyl)-2-morpholin-4-ylquinolin-7-yl]methyl]triazol-4-yl]butan-2-ol
PubChem CID66790353
Molecular FormulaC26H25F4N5O2
Molecular Weight515.51 g/mol
Exact Mass515.19
IUPAC Name(2S)-1,1,1-trifluoro-2-[1-[[4-(4-fluorophenyl)-2-morpholin-4-ylquinolin-7-yl]methyl]triazol-4-yl]butan-2-ol
SMILESCC[C@](O)(c1cn(Cc2ccc3c(-c4ccc(F)cc4)cc(N4CCOCC4)nc3c2)nn1)C(F)(F)F
InChIInChI=1S/C26H25F4N5O2/c1-2-25(36,26(28,29)30)23-16-35(33-32-23)15-17-3-8-20-21(18-4-6-19(27)7-5-18)14-24(31-22(20)13-17)34-9-11-37-12-10-34/h3-8,13-14,16,36H,2,9-12,15H2,1H3/t25-/m0/s1
InChIKeyJSHWDQKALAXBJJ-VWLOTQADSA-N
XLogP4.68
TPSA76.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.51
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S)-1,1,1-trifluoro-2-[1-[[4-(4-fluorophenyl)-2-morpholin-4-ylquinolin-7-yl]methyl]triazol-4-yl]butan-2-ol?
The IUPAC name of (2S)-1,1,1-trifluoro-2-[1-[[4-(4-fluorophenyl)-2-morpholin-4-ylquinolin-7-yl]methyl]triazol-4-yl]butan-2-ol (CID 66790353) is (2S)-1,1,1-trifluoro-2-[1-[[4-(4-fluorophenyl)-2-morpholin-4-ylquinolin-7-yl]methyl]triazol-4-yl]butan-2-ol.
What is the SMILES notation for (2S)-1,1,1-trifluoro-2-[1-[[4-(4-fluorophenyl)-2-morpholin-4-ylquinolin-7-yl]methyl]triazol-4-yl]butan-2-ol?
The canonical SMILES for (2S)-1,1,1-trifluoro-2-[1-[[4-(4-fluorophenyl)-2-morpholin-4-ylquinolin-7-yl]methyl]triazol-4-yl]butan-2-ol is CC[C@](O)(c1cn(Cc2ccc3c(-c4ccc(F)cc4)cc(N4CCOCC4)nc3c2)nn1)C(F)(F)F.
What is the InChIKey of (2S)-1,1,1-trifluoro-2-[1-[[4-(4-fluorophenyl)-2-morpholin-4-ylquinolin-7-yl]methyl]triazol-4-yl]butan-2-ol?
The InChIKey is JSHWDQKALAXBJJ-VWLOTQADSA-N. The full InChI is InChI=1S/C26H25F4N5O2/c1-2-25(36,26(28,29)30)23-16-35(33-32-23)15-17-3-8-20-21(18-4-6-19(27)7-5-18)14-24(31-22(20)13-17)34-9-11-37-12-10-34/h3-8,13-14,16,36H,2,9-12,15H2,1H3/t25-/m0/s1.
What are the key properties of (2S)-1,1,1-trifluoro-2-[1-[[4-(4-fluorophenyl)-2-morpholin-4-ylquinolin-7-yl]methyl]triazol-4-yl]butan-2-ol?
(2S)-1,1,1-trifluoro-2-[1-[[4-(4-fluorophenyl)-2-morpholin-4-ylquinolin-7-yl]methyl]triazol-4-yl]butan-2-ol has a molecular weight of 515.51 g/mol, XLogP of 4.68, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1,1,1-trifluoro-2-[1-[[4-(4-fluorophenyl)-2-morpholin-4-ylquinolin-7-yl]methyl]triazol-4-yl]butan-2-ol is sourced from PubChem (CID 66790353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).