3-[[[(3E,4E)-3-[(Z)-but-2-enylidene]-4-butylidene-5-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]amino]methyl]oxolan-3-ol

C24H28F3N3O2 — CID 169259758

IUPAC3-[[[(3E,4E)-3-[(Z)-but-2-enylidene]-4-butylidene-5-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]amino]methyl]oxolan-3-ol
SMILESC/C=C\C=c1\c(NCC2(O)CCOC2)ncc(-c2ccc(C(F)(F)F)nc2)\c1=C/CCC
InChIInChI=1S/C24H28F3N3O2/c1-3-5-7-18-19(8-6-4-2)22(30-15-23(31)11-12-32-16-23)29-14-20(18)17-9-10-21(28-13-17)24(25,26)27/h4,6-10,13-14,31H,3,5,11-12,15-16H2,1-2H3,(H,29,30)/b6-4-,18-7-,19-8+
InChIKeyVUUOZKDFSQGOIX-JYIZRWOGSA-N
MW447.50 g/mol
LogP3.66
Rot. Bonds7

About 3-[[[(3E,4E)-3-[(Z)-but-2-enylidene]-4-butylidene-5-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]amino]methyl]oxolan-3-ol

3-[[[(3E,4E)-3-[(Z)-but-2-enylidene]-4-butylidene-5-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]amino]methyl]oxolan-3-ol (PubChem CID 169259758) has the molecular formula C24H28F3N3O2 and a molecular weight of 447.50 g/mol. Its IUPAC name is 3-[[[(3E,4E)-3-[(Z)-but-2-enylidene]-4-butylidene-5-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]amino]methyl]oxolan-3-ol.

Molecular Properties

Compound Name3-[[[(3E,4E)-3-[(Z)-but-2-enylidene]-4-butylidene-5-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]amino]methyl]oxolan-3-ol
PubChem CID169259758
Molecular FormulaC24H28F3N3O2
Molecular Weight447.50 g/mol
Exact Mass447.21
IUPAC Name3-[[[(3E,4E)-3-[(Z)-but-2-enylidene]-4-butylidene-5-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]amino]methyl]oxolan-3-ol
SMILESC/C=C\C=c1\c(NCC2(O)CCOC2)ncc(-c2ccc(C(F)(F)F)nc2)\c1=C/CCC
InChIInChI=1S/C24H28F3N3O2/c1-3-5-7-18-19(8-6-4-2)22(30-15-23(31)11-12-32-16-23)29-14-20(18)17-9-10-21(28-13-17)24(25,26)27/h4,6-10,13-14,31H,3,5,11-12,15-16H2,1-2H3,(H,29,30)/b6-4-,18-7-,19-8+
InChIKeyVUUOZKDFSQGOIX-JYIZRWOGSA-N
XLogP3.66
TPSA67.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.50
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[[[(3E,4E)-3-[(Z)-but-2-enylidene]-4-butylidene-5-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]amino]methyl]oxolan-3-ol with MolForge

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Related Compounds

3-[[[(3E,4E)-3-[(Z)-but-2-enylidene]-4-butylidene-5-[4-(difluoromethoxy)phenyl]-2-pyridinyl]amino]methyl]oxolan-3-ol
CID 169259827
3-[[(8-bromo-1,6-naphthyridin-5-yl)amino]methyl]oxolan-3-ol;3-[[[8-[4-(1,1-difluoroethyl)phenyl]-1,6-naphthyridin-5-yl]amino]methyl]oxolan-3-ol
CID 170316816
5-[(3-hydroxyoxolan-3-yl)methylamino]-3-methyl-8-[4-(trifluoromethoxy)phenyl]pyrido[4,3-d]pyrimidin-4-one
CID 170312528
3-[[(5-amino-6-ethoxypyrimidin-4-yl)amino]methyl]oxolan-3-ol
CID 106099400
4-[[[5-amino-2-(trifluoromethyl)-4-pyridinyl]amino]methyl]oxan-4-ol
CID 106747935
3-[[(5-methyl-2-pyridinyl)amino]methyl]oxolan-3-ol
CID 103847710
3-[[[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]oxolan-3-ol
CID 106102714
3-[[(2-amino-5-methylpyrimidin-4-yl)amino]methyl]oxolan-3-ol
CID 106103341
3-[[(5-amino-3-bromo-2-pyridinyl)amino]methyl]oxolan-3-ol
CID 106099466
3-[[(5-amino-3-chloro-2-pyridinyl)amino]methyl]oxolan-3-ol
CID 106099483
3-[[[5-methoxy-6-(propylamino)pyrimidin-4-yl]amino]methyl]oxolan-3-ol
CID 106103334
3-[[[2-(ethylamino)-5-fluoropyrimidin-4-yl]amino]methyl]oxolan-3-ol
CID 114143772

Frequently Asked Questions

What is the IUPAC name of 3-[[[(3E,4E)-3-[(Z)-but-2-enylidene]-4-butylidene-5-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]amino]methyl]oxolan-3-ol?
The IUPAC name of 3-[[[(3E,4E)-3-[(Z)-but-2-enylidene]-4-butylidene-5-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]amino]methyl]oxolan-3-ol (CID 169259758) is 3-[[[(3E,4E)-3-[(Z)-but-2-enylidene]-4-butylidene-5-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]amino]methyl]oxolan-3-ol.
What is the SMILES notation for 3-[[[(3E,4E)-3-[(Z)-but-2-enylidene]-4-butylidene-5-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]amino]methyl]oxolan-3-ol?
The canonical SMILES for 3-[[[(3E,4E)-3-[(Z)-but-2-enylidene]-4-butylidene-5-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]amino]methyl]oxolan-3-ol is C/C=C\C=c1\c(NCC2(O)CCOC2)ncc(-c2ccc(C(F)(F)F)nc2)\c1=C/CCC.
What is the InChIKey of 3-[[[(3E,4E)-3-[(Z)-but-2-enylidene]-4-butylidene-5-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]amino]methyl]oxolan-3-ol?
The InChIKey is VUUOZKDFSQGOIX-JYIZRWOGSA-N. The full InChI is InChI=1S/C24H28F3N3O2/c1-3-5-7-18-19(8-6-4-2)22(30-15-23(31)11-12-32-16-23)29-14-20(18)17-9-10-21(28-13-17)24(25,26)27/h4,6-10,13-14,31H,3,5,11-12,15-16H2,1-2H3,(H,29,30)/b6-4-,18-7-,19-8+.
What are the key properties of 3-[[[(3E,4E)-3-[(Z)-but-2-enylidene]-4-butylidene-5-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]amino]methyl]oxolan-3-ol?
3-[[[(3E,4E)-3-[(Z)-but-2-enylidene]-4-butylidene-5-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]amino]methyl]oxolan-3-ol has a molecular weight of 447.50 g/mol, XLogP of 3.66, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[(3E,4E)-3-[(Z)-but-2-enylidene]-4-butylidene-5-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]amino]methyl]oxolan-3-ol is sourced from PubChem (CID 169259758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).