(E)-1-[(3S,4S)-1-[3-chloro-7-(1,3-oxazol-2-yl)quinolin-4-yl]-3-methylpiperidin-4-yl]-N-[3-(trifluoromethyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]methanimine

C26H24ClF3N6O2 — CID 166813262

IUPAC(E)-1-[(3S,4S)-1-[3-chloro-7-(1,3-oxazol-2-yl)quinolin-4-yl]-3-methylpiperidin-4-yl]-N-[3-(trifluoromethyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]methanimine
SMILESC[C@@H]1CN(c2c(Cl)cnc3cc(-c4ncco4)ccc23)CC[C@@H]1/C=N/N1CCc2c(noc2C(F)(F)F)C1
InChIInChI=1S/C26H24ClF3N6O2/c1-15-13-35(23-18-3-2-16(25-31-6-9-37-25)10-21(18)32-12-20(23)27)7-4-17(15)11-33-36-8-5-19-22(14-36)34-38-24(19)26(28,29)30/h2-3,6,9-12,15,17H,4-5,7-8,13-14H2,1H3/b33-11+/t15-,17-/m1/s1
InChIKeyZQWRQKWCUCZSJV-KWDFXLTHSA-N
MW544.97 g/mol
LogP6.06
Rot. Bonds4

About (E)-1-[(3S,4S)-1-[3-chloro-7-(1,3-oxazol-2-yl)quinolin-4-yl]-3-methylpiperidin-4-yl]-N-[3-(trifluoromethyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]methanimine

(E)-1-[(3S,4S)-1-[3-chloro-7-(1,3-oxazol-2-yl)quinolin-4-yl]-3-methylpiperidin-4-yl]-N-[3-(trifluoromethyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]methanimine (PubChem CID 166813262) has the molecular formula C26H24ClF3N6O2 and a molecular weight of 544.97 g/mol. Its IUPAC name is (E)-1-[(3S,4S)-1-[3-chloro-7-(1,3-oxazol-2-yl)quinolin-4-yl]-3-methylpiperidin-4-yl]-N-[3-(trifluoromethyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]methanimine.

Molecular Properties

Compound Name(E)-1-[(3S,4S)-1-[3-chloro-7-(1,3-oxazol-2-yl)quinolin-4-yl]-3-methylpiperidin-4-yl]-N-[3-(trifluoromethyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]methanimine
PubChem CID166813262
Molecular FormulaC26H24ClF3N6O2
Molecular Weight544.97 g/mol
Exact Mass544.16
IUPAC Name(E)-1-[(3S,4S)-1-[3-chloro-7-(1,3-oxazol-2-yl)quinolin-4-yl]-3-methylpiperidin-4-yl]-N-[3-(trifluoromethyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]methanimine
SMILESC[C@@H]1CN(c2c(Cl)cnc3cc(-c4ncco4)ccc23)CC[C@@H]1/C=N/N1CCc2c(noc2C(F)(F)F)C1
InChIInChI=1S/C26H24ClF3N6O2/c1-15-13-35(23-18-3-2-16(25-31-6-9-37-25)10-21(18)32-12-20(23)27)7-4-17(15)11-33-36-8-5-19-22(14-36)34-38-24(19)26(28,29)30/h2-3,6,9-12,15,17H,4-5,7-8,13-14H2,1H3/b33-11+/t15-,17-/m1/s1
InChIKeyZQWRQKWCUCZSJV-KWDFXLTHSA-N
XLogP6.06
TPSA83.79 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.97
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze (E)-1-[(3S,4S)-1-[3-chloro-7-(1,3-oxazol-2-yl)quinolin-4-yl]-3-methylpiperidin-4-yl]-N-[3-(trifluoromethyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]methanimine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-1-[(3S,4S)-1-[3-chloro-7-(1,3-oxazol-2-yl)quinolin-4-yl]-3-methylpiperidin-4-yl]-N-[3-(trifluoromethyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]methanimine?
The IUPAC name of (E)-1-[(3S,4S)-1-[3-chloro-7-(1,3-oxazol-2-yl)quinolin-4-yl]-3-methylpiperidin-4-yl]-N-[3-(trifluoromethyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]methanimine (CID 166813262) is (E)-1-[(3S,4S)-1-[3-chloro-7-(1,3-oxazol-2-yl)quinolin-4-yl]-3-methylpiperidin-4-yl]-N-[3-(trifluoromethyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]methanimine.
What is the SMILES notation for (E)-1-[(3S,4S)-1-[3-chloro-7-(1,3-oxazol-2-yl)quinolin-4-yl]-3-methylpiperidin-4-yl]-N-[3-(trifluoromethyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]methanimine?
The canonical SMILES for (E)-1-[(3S,4S)-1-[3-chloro-7-(1,3-oxazol-2-yl)quinolin-4-yl]-3-methylpiperidin-4-yl]-N-[3-(trifluoromethyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]methanimine is C[C@@H]1CN(c2c(Cl)cnc3cc(-c4ncco4)ccc23)CC[C@@H]1/C=N/N1CCc2c(noc2C(F)(F)F)C1.
What is the InChIKey of (E)-1-[(3S,4S)-1-[3-chloro-7-(1,3-oxazol-2-yl)quinolin-4-yl]-3-methylpiperidin-4-yl]-N-[3-(trifluoromethyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]methanimine?
The InChIKey is ZQWRQKWCUCZSJV-KWDFXLTHSA-N. The full InChI is InChI=1S/C26H24ClF3N6O2/c1-15-13-35(23-18-3-2-16(25-31-6-9-37-25)10-21(18)32-12-20(23)27)7-4-17(15)11-33-36-8-5-19-22(14-36)34-38-24(19)26(28,29)30/h2-3,6,9-12,15,17H,4-5,7-8,13-14H2,1H3/b33-11+/t15-,17-/m1/s1.
What are the key properties of (E)-1-[(3S,4S)-1-[3-chloro-7-(1,3-oxazol-2-yl)quinolin-4-yl]-3-methylpiperidin-4-yl]-N-[3-(trifluoromethyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]methanimine?
(E)-1-[(3S,4S)-1-[3-chloro-7-(1,3-oxazol-2-yl)quinolin-4-yl]-3-methylpiperidin-4-yl]-N-[3-(trifluoromethyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]methanimine has a molecular weight of 544.97 g/mol, XLogP of 6.06, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[(3S,4S)-1-[3-chloro-7-(1,3-oxazol-2-yl)quinolin-4-yl]-3-methylpiperidin-4-yl]-N-[3-(trifluoromethyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]methanimine is sourced from PubChem (CID 166813262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).