4-[(2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propyl]-3-isoquinolin-6-yl-1,2-oxazol-5-amine

C22H19F3N4O — CID 140542224

IUPAC4-[(2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propyl]-3-isoquinolin-6-yl-1,2-oxazol-5-amine
SMILESNc1onc(-c2ccc3cnccc3c2)c1C[C@@H](N)Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H19F3N4O/c23-22(24,25)17-5-1-13(2-6-17)9-18(26)11-19-20(29-30-21(19)27)15-3-4-16-12-28-8-7-14(16)10-15/h1-8,10,12,18H,9,11,26-27H2/t18-/m0/s1
InChIKeySDIQSPZCHLTIOC-SFHVURJKSA-N
MW412.42 g/mol
LogP4.60
Rot. Bonds5

About 4-[(2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propyl]-3-isoquinolin-6-yl-1,2-oxazol-5-amine

4-[(2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propyl]-3-isoquinolin-6-yl-1,2-oxazol-5-amine (PubChem CID 140542224) has the molecular formula C22H19F3N4O and a molecular weight of 412.42 g/mol. Its IUPAC name is 4-[(2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propyl]-3-isoquinolin-6-yl-1,2-oxazol-5-amine.

Molecular Properties

Compound Name4-[(2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propyl]-3-isoquinolin-6-yl-1,2-oxazol-5-amine
PubChem CID140542224
Molecular FormulaC22H19F3N4O
Molecular Weight412.42 g/mol
Exact Mass412.15
IUPAC Name4-[(2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propyl]-3-isoquinolin-6-yl-1,2-oxazol-5-amine
SMILESNc1onc(-c2ccc3cnccc3c2)c1C[C@@H](N)Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H19F3N4O/c23-22(24,25)17-5-1-13(2-6-17)9-18(26)11-19-20(29-30-21(19)27)15-3-4-16-12-28-8-7-14(16)10-15/h1-8,10,12,18H,9,11,26-27H2/t18-/m0/s1
InChIKeySDIQSPZCHLTIOC-SFHVURJKSA-N
XLogP4.60
TPSA90.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.42
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[(2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propyl]-3-isoquinolin-6-yl-1,2-oxazol-5-amine with MolForge

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Related Compounds

4-[(2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propyl]-5-isoquinolin-6-yl-1,3-thiazol-2-amine
CID 140541796
3-isoquinolin-6-yl-5-[3-[4-(trifluoromethyl)phenyl]propyl]-1,2,4-oxadiazole
CID 143747588
(2R)-1-N-[4-(4-fluorophenyl)-5-isoquinolin-6-yl-1,3-thiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine
CID 87647849
1-[2-[2-[[2-amino-3-[4-(trifluoromethyl)phenyl]propyl]amino]-5-isoquinolin-6-yl-1,3-thiazol-4-yl]ethynyl]cyclopentan-1-ol
CID 76571227
3-(6-bromonaphthalen-2-yl)-4-(2-methylpropyl)-1,2-oxazol-5-amine
CID 115354111
1-[(5-isoquinolin-6-yl-3-pyridinyl)oxy]-3-pyridin-4-ylpropan-2-amine
CID 20744862
(2S)-1-[(5-isoquinolin-6-yl-3-pyridinyl)oxy]-3-pyridin-4-ylpropan-2-amine
CID 10247683
(2S)-1-N-[4-(2-cyclopent-2-en-1-ylethynyl)-5-isoquinolin-6-yl-1,3-thiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine
CID 87647671
4-[4-[6-[4-(trifluoromethyl)phenyl]naphthalen-2-yl]phenyl]pyridine
CID 169293640
(3S)-4-[3-fluoro-4-(trifluoromethyl)phenyl]-1-N-(5-isoquinolin-6-yl-1,3-thiazol-2-yl)butane-1,3-diamine
CID 163482565
3-[3-isoquinolin-6-yl-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propanoic acid
CID 22559021
[(4R)-4-(3-isoquinolin-6-yl-1,2,4-oxadiazol-5-yl)-4-[4-(trifluoromethyl)phenyl]butan-2-yl]carbamic acid
CID 67524016

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propyl]-3-isoquinolin-6-yl-1,2-oxazol-5-amine?
The IUPAC name of 4-[(2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propyl]-3-isoquinolin-6-yl-1,2-oxazol-5-amine (CID 140542224) is 4-[(2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propyl]-3-isoquinolin-6-yl-1,2-oxazol-5-amine.
What is the SMILES notation for 4-[(2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propyl]-3-isoquinolin-6-yl-1,2-oxazol-5-amine?
The canonical SMILES for 4-[(2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propyl]-3-isoquinolin-6-yl-1,2-oxazol-5-amine is Nc1onc(-c2ccc3cnccc3c2)c1C[C@@H](N)Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 4-[(2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propyl]-3-isoquinolin-6-yl-1,2-oxazol-5-amine?
The InChIKey is SDIQSPZCHLTIOC-SFHVURJKSA-N. The full InChI is InChI=1S/C22H19F3N4O/c23-22(24,25)17-5-1-13(2-6-17)9-18(26)11-19-20(29-30-21(19)27)15-3-4-16-12-28-8-7-14(16)10-15/h1-8,10,12,18H,9,11,26-27H2/t18-/m0/s1.
What are the key properties of 4-[(2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propyl]-3-isoquinolin-6-yl-1,2-oxazol-5-amine?
4-[(2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propyl]-3-isoquinolin-6-yl-1,2-oxazol-5-amine has a molecular weight of 412.42 g/mol, XLogP of 4.60, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propyl]-3-isoquinolin-6-yl-1,2-oxazol-5-amine is sourced from PubChem (CID 140542224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).