(2S)-1-N-(5-isoquinolin-6-yl-1,3,4-oxadiazol-2-yl)-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine

C21H18F3N5O — CID 25175218

IUPAC(2S)-1-N-(5-isoquinolin-6-yl-1,3,4-oxadiazol-2-yl)-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine
SMILESN[C@H](CNc1nnc(-c2ccc3cnccc3c2)o1)Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H18F3N5O/c22-21(23,24)17-5-1-13(2-6-17)9-18(25)12-27-20-29-28-19(30-20)15-3-4-16-11-26-8-7-14(16)10-15/h1-8,10-11,18H,9,12,25H2,(H,27,29)/t18-/m0/s1
InChIKeyOWLZQWZFSLKVIT-SFHVURJKSA-N
MW413.40 g/mol
LogP4.29
Rot. Bonds6

About (2S)-1-N-(5-isoquinolin-6-yl-1,3,4-oxadiazol-2-yl)-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine

(2S)-1-N-(5-isoquinolin-6-yl-1,3,4-oxadiazol-2-yl)-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine (PubChem CID 25175218) has the molecular formula C21H18F3N5O and a molecular weight of 413.40 g/mol. Its IUPAC name is (2S)-1-N-(5-isoquinolin-6-yl-1,3,4-oxadiazol-2-yl)-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine.

Molecular Properties

Compound Name(2S)-1-N-(5-isoquinolin-6-yl-1,3,4-oxadiazol-2-yl)-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine
PubChem CID25175218
Molecular FormulaC21H18F3N5O
Molecular Weight413.40 g/mol
Exact Mass413.15
IUPAC Name(2S)-1-N-(5-isoquinolin-6-yl-1,3,4-oxadiazol-2-yl)-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine
SMILESN[C@H](CNc1nnc(-c2ccc3cnccc3c2)o1)Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H18F3N5O/c22-21(23,24)17-5-1-13(2-6-17)9-18(25)12-27-20-29-28-19(30-20)15-3-4-16-11-26-8-7-14(16)10-15/h1-8,10-11,18H,9,12,25H2,(H,27,29)/t18-/m0/s1
InChIKeyOWLZQWZFSLKVIT-SFHVURJKSA-N
XLogP4.29
TPSA89.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.40
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S)-1-N-(5-isoquinolin-6-yl-1,3,4-oxadiazol-2-yl)-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-1-N-(5-isoquinolin-6-yl-1,3,4-oxadiazol-2-yl)-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine?
The IUPAC name of (2S)-1-N-(5-isoquinolin-6-yl-1,3,4-oxadiazol-2-yl)-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine (CID 25175218) is (2S)-1-N-(5-isoquinolin-6-yl-1,3,4-oxadiazol-2-yl)-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine.
What is the SMILES notation for (2S)-1-N-(5-isoquinolin-6-yl-1,3,4-oxadiazol-2-yl)-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine?
The canonical SMILES for (2S)-1-N-(5-isoquinolin-6-yl-1,3,4-oxadiazol-2-yl)-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine is N[C@H](CNc1nnc(-c2ccc3cnccc3c2)o1)Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of (2S)-1-N-(5-isoquinolin-6-yl-1,3,4-oxadiazol-2-yl)-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine?
The InChIKey is OWLZQWZFSLKVIT-SFHVURJKSA-N. The full InChI is InChI=1S/C21H18F3N5O/c22-21(23,24)17-5-1-13(2-6-17)9-18(25)12-27-20-29-28-19(30-20)15-3-4-16-11-26-8-7-14(16)10-15/h1-8,10-11,18H,9,12,25H2,(H,27,29)/t18-/m0/s1.
What are the key properties of (2S)-1-N-(5-isoquinolin-6-yl-1,3,4-oxadiazol-2-yl)-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine?
(2S)-1-N-(5-isoquinolin-6-yl-1,3,4-oxadiazol-2-yl)-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine has a molecular weight of 413.40 g/mol, XLogP of 4.29, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-N-(5-isoquinolin-6-yl-1,3,4-oxadiazol-2-yl)-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine is sourced from PubChem (CID 25175218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).