6-[2-amino-5-[4-[4-(2,2,2-trifluoroethyl)morpholin-2-yl]phenyl]-3-pyridinyl]-1,2,3,4-tetrahydroisoquinolin-1-ol

C26H27F3N4O2 — CID 166093428

IUPAC6-[2-amino-5-[4-[4-(2,2,2-trifluoroethyl)morpholin-2-yl]phenyl]-3-pyridinyl]-1,2,3,4-tetrahydroisoquinolin-1-ol
SMILESNc1ncc(-c2ccc(C3CN(CC(F)(F)F)CCO3)cc2)cc1-c1ccc2c(c1)CCNC2O
InChIInChI=1S/C26H27F3N4O2/c27-26(28,29)15-33-9-10-35-23(14-33)17-3-1-16(2-4-17)20-12-22(24(30)32-13-20)18-5-6-21-19(11-18)7-8-31-25(21)34/h1-6,11-13,23,25,31,34H,7-10,14-15H2,(H2,30,32)
InChIKeyXGXHRBYTUQNAJK-UHFFFAOYSA-N
MW484.52 g/mol
LogP4.07
Rot. Bonds4

About 6-[2-amino-5-[4-[4-(2,2,2-trifluoroethyl)morpholin-2-yl]phenyl]-3-pyridinyl]-1,2,3,4-tetrahydroisoquinolin-1-ol

6-[2-amino-5-[4-[4-(2,2,2-trifluoroethyl)morpholin-2-yl]phenyl]-3-pyridinyl]-1,2,3,4-tetrahydroisoquinolin-1-ol (PubChem CID 166093428) has the molecular formula C26H27F3N4O2 and a molecular weight of 484.52 g/mol. Its IUPAC name is 6-[2-amino-5-[4-[4-(2,2,2-trifluoroethyl)morpholin-2-yl]phenyl]-3-pyridinyl]-1,2,3,4-tetrahydroisoquinolin-1-ol.

Molecular Properties

Compound Name6-[2-amino-5-[4-[4-(2,2,2-trifluoroethyl)morpholin-2-yl]phenyl]-3-pyridinyl]-1,2,3,4-tetrahydroisoquinolin-1-ol
PubChem CID166093428
Molecular FormulaC26H27F3N4O2
Molecular Weight484.52 g/mol
Exact Mass484.21
IUPAC Name6-[2-amino-5-[4-[4-(2,2,2-trifluoroethyl)morpholin-2-yl]phenyl]-3-pyridinyl]-1,2,3,4-tetrahydroisoquinolin-1-ol
SMILESNc1ncc(-c2ccc(C3CN(CC(F)(F)F)CCO3)cc2)cc1-c1ccc2c(c1)CCNC2O
InChIInChI=1S/C26H27F3N4O2/c27-26(28,29)15-33-9-10-35-23(14-33)17-3-1-16(2-4-17)20-12-22(24(30)32-13-20)18-5-6-21-19(11-18)7-8-31-25(21)34/h1-6,11-13,23,25,31,34H,7-10,14-15H2,(H2,30,32)
InChIKeyXGXHRBYTUQNAJK-UHFFFAOYSA-N
XLogP4.07
TPSA83.64 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.52
LogP ≤ 54.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[2-amino-5-[4-[4-(2,2,2-trifluoroethyl)morpholin-2-yl]phenyl]-3-pyridinyl]-1,2,3,4-tetrahydroisoquinolin-1-ol?
The IUPAC name of 6-[2-amino-5-[4-[4-(2,2,2-trifluoroethyl)morpholin-2-yl]phenyl]-3-pyridinyl]-1,2,3,4-tetrahydroisoquinolin-1-ol (CID 166093428) is 6-[2-amino-5-[4-[4-(2,2,2-trifluoroethyl)morpholin-2-yl]phenyl]-3-pyridinyl]-1,2,3,4-tetrahydroisoquinolin-1-ol.
What is the SMILES notation for 6-[2-amino-5-[4-[4-(2,2,2-trifluoroethyl)morpholin-2-yl]phenyl]-3-pyridinyl]-1,2,3,4-tetrahydroisoquinolin-1-ol?
The canonical SMILES for 6-[2-amino-5-[4-[4-(2,2,2-trifluoroethyl)morpholin-2-yl]phenyl]-3-pyridinyl]-1,2,3,4-tetrahydroisoquinolin-1-ol is Nc1ncc(-c2ccc(C3CN(CC(F)(F)F)CCO3)cc2)cc1-c1ccc2c(c1)CCNC2O.
What is the InChIKey of 6-[2-amino-5-[4-[4-(2,2,2-trifluoroethyl)morpholin-2-yl]phenyl]-3-pyridinyl]-1,2,3,4-tetrahydroisoquinolin-1-ol?
The InChIKey is XGXHRBYTUQNAJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F3N4O2/c27-26(28,29)15-33-9-10-35-23(14-33)17-3-1-16(2-4-17)20-12-22(24(30)32-13-20)18-5-6-21-19(11-18)7-8-31-25(21)34/h1-6,11-13,23,25,31,34H,7-10,14-15H2,(H2,30,32).
What are the key properties of 6-[2-amino-5-[4-[4-(2,2,2-trifluoroethyl)morpholin-2-yl]phenyl]-3-pyridinyl]-1,2,3,4-tetrahydroisoquinolin-1-ol?
6-[2-amino-5-[4-[4-(2,2,2-trifluoroethyl)morpholin-2-yl]phenyl]-3-pyridinyl]-1,2,3,4-tetrahydroisoquinolin-1-ol has a molecular weight of 484.52 g/mol, XLogP of 4.07, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-amino-5-[4-[4-(2,2,2-trifluoroethyl)morpholin-2-yl]phenyl]-3-pyridinyl]-1,2,3,4-tetrahydroisoquinolin-1-ol is sourced from PubChem (CID 166093428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).