3-[(3S)-2-[2-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]-1,2-oxazolidin-3-yl]benzonitrile

C24H21F3N6O — CID 164533694

IUPAC3-[(3S)-2-[2-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]-1,2-oxazolidin-3-yl]benzonitrile
SMILESN#Cc1cccc([C@@H]2CCON2c2nc(Nc3ccc4c(c3)CNCC4)ncc2C(F)(F)F)c1
InChIInChI=1S/C24H21F3N6O/c25-24(26,27)20-14-30-23(31-19-5-4-16-6-8-29-13-18(16)11-19)32-22(20)33-21(7-9-34-33)17-3-1-2-15(10-17)12-28/h1-5,10-11,14,21,29H,6-9,13H2,(H,30,31,32)/t21-/m0/s1
InChIKeyZVBXIOFUYLALFF-NRFANRHFSA-N
MW466.47 g/mol
LogP4.64
Rot. Bonds4

About 3-[(3S)-2-[2-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]-1,2-oxazolidin-3-yl]benzonitrile

3-[(3S)-2-[2-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]-1,2-oxazolidin-3-yl]benzonitrile (PubChem CID 164533694) has the molecular formula C24H21F3N6O and a molecular weight of 466.47 g/mol. Its IUPAC name is 3-[(3S)-2-[2-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]-1,2-oxazolidin-3-yl]benzonitrile.

Molecular Properties

Compound Name3-[(3S)-2-[2-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]-1,2-oxazolidin-3-yl]benzonitrile
PubChem CID164533694
Molecular FormulaC24H21F3N6O
Molecular Weight466.47 g/mol
Exact Mass466.17
IUPAC Name3-[(3S)-2-[2-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]-1,2-oxazolidin-3-yl]benzonitrile
SMILESN#Cc1cccc([C@@H]2CCON2c2nc(Nc3ccc4c(c3)CNCC4)ncc2C(F)(F)F)c1
InChIInChI=1S/C24H21F3N6O/c25-24(26,27)20-14-30-23(31-19-5-4-16-6-8-29-13-18(16)11-19)32-22(20)33-21(7-9-34-33)17-3-1-2-15(10-17)12-28/h1-5,10-11,14,21,29H,6-9,13H2,(H,30,31,32)/t21-/m0/s1
InChIKeyZVBXIOFUYLALFF-NRFANRHFSA-N
XLogP4.64
TPSA86.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.47
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-2-[2-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]-1,2-oxazolidin-3-yl]benzonitrile?
The IUPAC name of 3-[(3S)-2-[2-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]-1,2-oxazolidin-3-yl]benzonitrile (CID 164533694) is 3-[(3S)-2-[2-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]-1,2-oxazolidin-3-yl]benzonitrile.
What is the SMILES notation for 3-[(3S)-2-[2-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]-1,2-oxazolidin-3-yl]benzonitrile?
The canonical SMILES for 3-[(3S)-2-[2-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]-1,2-oxazolidin-3-yl]benzonitrile is N#Cc1cccc([C@@H]2CCON2c2nc(Nc3ccc4c(c3)CNCC4)ncc2C(F)(F)F)c1.
What is the InChIKey of 3-[(3S)-2-[2-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]-1,2-oxazolidin-3-yl]benzonitrile?
The InChIKey is ZVBXIOFUYLALFF-NRFANRHFSA-N. The full InChI is InChI=1S/C24H21F3N6O/c25-24(26,27)20-14-30-23(31-19-5-4-16-6-8-29-13-18(16)11-19)32-22(20)33-21(7-9-34-33)17-3-1-2-15(10-17)12-28/h1-5,10-11,14,21,29H,6-9,13H2,(H,30,31,32)/t21-/m0/s1.
What are the key properties of 3-[(3S)-2-[2-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]-1,2-oxazolidin-3-yl]benzonitrile?
3-[(3S)-2-[2-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]-1,2-oxazolidin-3-yl]benzonitrile has a molecular weight of 466.47 g/mol, XLogP of 4.64, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S)-2-[2-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]-1,2-oxazolidin-3-yl]benzonitrile is sourced from PubChem (CID 164533694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).