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

C22H21F3N6O — CID 44574377

IUPAC(2S)-1-N-[[3-[5-(5-phenyl-1,3,4-oxadiazol-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]propane-1,2-diamine
SMILESC[C@H](N)CNCc1cccc(-n2nc(C(F)(F)F)cc2-c2nnc(-c3ccccc3)o2)c1
InChIInChI=1S/C22H21F3N6O/c1-14(26)12-27-13-15-6-5-9-17(10-15)31-18(11-19(30-31)22(23,24)25)21-29-28-20(32-21)16-7-3-2-4-8-16/h2-11,14,27H,12-13,26H2,1H3/t14-/m0/s1
InChIKeyAGXSWWXHZRAXTP-AWEZNQCLSA-N
MW442.45 g/mol
LogP4.04
Rot. Bonds7

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

(2S)-1-N-[[3-[5-(5-phenyl-1,3,4-oxadiazol-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]propane-1,2-diamine (PubChem CID 44574377) has the molecular formula C22H21F3N6O and a molecular weight of 442.45 g/mol. Its IUPAC name is (2S)-1-N-[[3-[5-(5-phenyl-1,3,4-oxadiazol-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]propane-1,2-diamine.

Molecular Properties

Compound Name(2S)-1-N-[[3-[5-(5-phenyl-1,3,4-oxadiazol-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]propane-1,2-diamine
PubChem CID44574377
Molecular FormulaC22H21F3N6O
Molecular Weight442.45 g/mol
Exact Mass442.17
IUPAC Name(2S)-1-N-[[3-[5-(5-phenyl-1,3,4-oxadiazol-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]propane-1,2-diamine
SMILESC[C@H](N)CNCc1cccc(-n2nc(C(F)(F)F)cc2-c2nnc(-c3ccccc3)o2)c1
InChIInChI=1S/C22H21F3N6O/c1-14(26)12-27-13-15-6-5-9-17(10-15)31-18(11-19(30-31)22(23,24)25)21-29-28-20(32-21)16-7-3-2-4-8-16/h2-11,14,27H,12-13,26H2,1H3/t14-/m0/s1
InChIKeyAGXSWWXHZRAXTP-AWEZNQCLSA-N
XLogP4.04
TPSA94.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.45
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-N-[[3-[5-(5-phenyl-1,3,4-oxadiazol-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]propane-1,2-diamine?
The IUPAC name of (2S)-1-N-[[3-[5-(5-phenyl-1,3,4-oxadiazol-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]propane-1,2-diamine (CID 44574377) is (2S)-1-N-[[3-[5-(5-phenyl-1,3,4-oxadiazol-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]propane-1,2-diamine.
What is the SMILES notation for (2S)-1-N-[[3-[5-(5-phenyl-1,3,4-oxadiazol-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]propane-1,2-diamine?
The canonical SMILES for (2S)-1-N-[[3-[5-(5-phenyl-1,3,4-oxadiazol-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]propane-1,2-diamine is C[C@H](N)CNCc1cccc(-n2nc(C(F)(F)F)cc2-c2nnc(-c3ccccc3)o2)c1.
What is the InChIKey of (2S)-1-N-[[3-[5-(5-phenyl-1,3,4-oxadiazol-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]propane-1,2-diamine?
The InChIKey is AGXSWWXHZRAXTP-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H21F3N6O/c1-14(26)12-27-13-15-6-5-9-17(10-15)31-18(11-19(30-31)22(23,24)25)21-29-28-20(32-21)16-7-3-2-4-8-16/h2-11,14,27H,12-13,26H2,1H3/t14-/m0/s1.
What are the key properties of (2S)-1-N-[[3-[5-(5-phenyl-1,3,4-oxadiazol-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]propane-1,2-diamine?
(2S)-1-N-[[3-[5-(5-phenyl-1,3,4-oxadiazol-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]propane-1,2-diamine has a molecular weight of 442.45 g/mol, XLogP of 4.04, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-N-[[3-[5-(5-phenyl-1,3,4-oxadiazol-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]propane-1,2-diamine is sourced from PubChem (CID 44574377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).