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

C22H19F3N4O — CID 46880293

IUPAC(2S)-1-N-(3-isoquinolin-6-yl-1,2-oxazol-5-yl)-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine
SMILESN[C@H](CNc1cc(-c2ccc3cnccc3c2)no1)Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H19F3N4O/c23-22(24,25)18-5-1-14(2-6-18)9-19(26)13-28-21-11-20(29-30-21)16-3-4-17-12-27-8-7-15(17)10-16/h1-8,10-12,19,28H,9,13,26H2/t19-/m0/s1
InChIKeyHVKMMDVZQKUXML-IBGZPJMESA-N
MW412.42 g/mol
LogP4.89
Rot. Bonds6

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

(2S)-1-N-(3-isoquinolin-6-yl-1,2-oxazol-5-yl)-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine (PubChem CID 46880293) has the molecular formula C22H19F3N4O and a molecular weight of 412.42 g/mol. Its IUPAC name is (2S)-1-N-(3-isoquinolin-6-yl-1,2-oxazol-5-yl)-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine.

Molecular Properties

Compound Name(2S)-1-N-(3-isoquinolin-6-yl-1,2-oxazol-5-yl)-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine
PubChem CID46880293
Molecular FormulaC22H19F3N4O
Molecular Weight412.42 g/mol
Exact Mass412.15
IUPAC Name(2S)-1-N-(3-isoquinolin-6-yl-1,2-oxazol-5-yl)-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine
SMILESN[C@H](CNc1cc(-c2ccc3cnccc3c2)no1)Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H19F3N4O/c23-22(24,25)18-5-1-14(2-6-18)9-19(26)13-28-21-11-20(29-30-21)16-3-4-17-12-27-8-7-15(17)10-16/h1-8,10-12,19,28H,9,13,26H2/t19-/m0/s1
InChIKeyHVKMMDVZQKUXML-IBGZPJMESA-N
XLogP4.89
TPSA76.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.42
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(R)-4-(3-(isoquinolin-6-yl)isoxazol-5-yl)-1-(4-(trifluoromethyl)phenyl)butan-2-amine
CID 46880294
N-[3-(4-fluorophenyl)-4-pyridin-4-yl-1,2-oxazol-5-yl]-2-phenylacetamide
CID 118706305
N-[3-(4-fluorophenyl)-4-pyridin-4-yl-1,2-oxazol-5-yl]-3-phenylpropanamide
CID 118706306
N-[3-(4-fluorophenyl)-4-pyridin-4-yl-1,2-oxazol-5-yl]-4-phenylbutanamide
CID 118706307
4-[(5-fluoroisoquinolin-8-yl)methyl]-3-methyl-N-[1-(5-methyl-1,2-oxazol-3-yl)ethyl]-1H-pyrrole-2-carboxamide
CID 164610617
N-[3-(2-pyridyl)-5-isoxazolyl]-2-[3-(trifluoromethyl)phenyl]acetamide
CID 53143076
2-(Naphthalen-1-YL)-N-[3-(pyridin-2-YL)-1,2-oxazol-5-YL]acetamide
CID 53143079
2-(4-Fluorophenyl)-N-[3-(pyridin-2-YL)-1,2-oxazol-5-YL]acetamide
CID 53143098
2-(2-fluorophenyl)-N-[3-(2-pyridyl)-5-isoxazolyl]acetamide
CID 53143128
2-(3-Fluorophenyl)-N-[3-(pyridin-2-YL)-1,2-oxazol-5-YL]acetamide
CID 53143130
N-[3-(Pyridin-2-YL)-1,2-oxazol-5-YL]-3-(trifluoromethyl)benzamide
CID 53143135
2,5-difluoro-N-[3-(2-pyridyl)-5-isoxazolyl]benzamide
CID 53143136

Frequently Asked Questions

What is the IUPAC name of (2S)-1-N-(3-isoquinolin-6-yl-1,2-oxazol-5-yl)-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine?
The IUPAC name of (2S)-1-N-(3-isoquinolin-6-yl-1,2-oxazol-5-yl)-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine (CID 46880293) is (2S)-1-N-(3-isoquinolin-6-yl-1,2-oxazol-5-yl)-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine.
What is the SMILES notation for (2S)-1-N-(3-isoquinolin-6-yl-1,2-oxazol-5-yl)-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine?
The canonical SMILES for (2S)-1-N-(3-isoquinolin-6-yl-1,2-oxazol-5-yl)-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine is N[C@H](CNc1cc(-c2ccc3cnccc3c2)no1)Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of (2S)-1-N-(3-isoquinolin-6-yl-1,2-oxazol-5-yl)-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine?
The InChIKey is HVKMMDVZQKUXML-IBGZPJMESA-N. The full InChI is InChI=1S/C22H19F3N4O/c23-22(24,25)18-5-1-14(2-6-18)9-19(26)13-28-21-11-20(29-30-21)16-3-4-17-12-27-8-7-15(17)10-16/h1-8,10-12,19,28H,9,13,26H2/t19-/m0/s1.
What are the key properties of (2S)-1-N-(3-isoquinolin-6-yl-1,2-oxazol-5-yl)-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine?
(2S)-1-N-(3-isoquinolin-6-yl-1,2-oxazol-5-yl)-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine has a molecular weight of 412.42 g/mol, XLogP of 4.89, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-N-(3-isoquinolin-6-yl-1,2-oxazol-5-yl)-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine is sourced from PubChem (CID 46880293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).