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

C22H19F3N6O2 — CID 44574240

IUPAC(2S)-2-amino-N-[[3-[5-(3-phenyl-1,2,4-oxadiazol-5-yl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]propanamide
SMILESC[C@H](N)C(=O)NCc1cccc(-n2nc(C(F)(F)F)cc2-c2nc(-c3ccccc3)no2)c1
InChIInChI=1S/C22H19F3N6O2/c1-13(26)20(32)27-12-14-6-5-9-16(10-14)31-17(11-18(29-31)22(23,24)25)21-28-19(30-33-21)15-7-3-2-4-8-15/h2-11,13H,12,26H2,1H3,(H,27,32)/t13-/m0/s1
InChIKeyQUNLUZWDNSOFBR-ZDUSSCGKSA-N
MW456.43 g/mol
LogP3.57
Rot. Bonds6

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

(2S)-2-amino-N-[[3-[5-(3-phenyl-1,2,4-oxadiazol-5-yl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]propanamide (PubChem CID 44574240) has the molecular formula C22H19F3N6O2 and a molecular weight of 456.43 g/mol. Its IUPAC name is (2S)-2-amino-N-[[3-[5-(3-phenyl-1,2,4-oxadiazol-5-yl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]propanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[[3-[5-(3-phenyl-1,2,4-oxadiazol-5-yl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]propanamide
PubChem CID44574240
Molecular FormulaC22H19F3N6O2
Molecular Weight456.43 g/mol
Exact Mass456.15
IUPAC Name(2S)-2-amino-N-[[3-[5-(3-phenyl-1,2,4-oxadiazol-5-yl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]propanamide
SMILESC[C@H](N)C(=O)NCc1cccc(-n2nc(C(F)(F)F)cc2-c2nc(-c3ccccc3)no2)c1
InChIInChI=1S/C22H19F3N6O2/c1-13(26)20(32)27-12-14-6-5-9-16(10-14)31-17(11-18(29-31)22(23,24)25)21-28-19(30-33-21)15-7-3-2-4-8-15/h2-11,13H,12,26H2,1H3,(H,27,32)/t13-/m0/s1
InChIKeyQUNLUZWDNSOFBR-ZDUSSCGKSA-N
XLogP3.57
TPSA111.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.43
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[[3-[5-(3-phenyl-1,2,4-oxadiazol-5-yl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]propanamide?
The IUPAC name of (2S)-2-amino-N-[[3-[5-(3-phenyl-1,2,4-oxadiazol-5-yl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]propanamide (CID 44574240) is (2S)-2-amino-N-[[3-[5-(3-phenyl-1,2,4-oxadiazol-5-yl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]propanamide.
What is the SMILES notation for (2S)-2-amino-N-[[3-[5-(3-phenyl-1,2,4-oxadiazol-5-yl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]propanamide?
The canonical SMILES for (2S)-2-amino-N-[[3-[5-(3-phenyl-1,2,4-oxadiazol-5-yl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]propanamide is C[C@H](N)C(=O)NCc1cccc(-n2nc(C(F)(F)F)cc2-c2nc(-c3ccccc3)no2)c1.
What is the InChIKey of (2S)-2-amino-N-[[3-[5-(3-phenyl-1,2,4-oxadiazol-5-yl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]propanamide?
The InChIKey is QUNLUZWDNSOFBR-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H19F3N6O2/c1-13(26)20(32)27-12-14-6-5-9-16(10-14)31-17(11-18(29-31)22(23,24)25)21-28-19(30-33-21)15-7-3-2-4-8-15/h2-11,13H,12,26H2,1H3,(H,27,32)/t13-/m0/s1.
What are the key properties of (2S)-2-amino-N-[[3-[5-(3-phenyl-1,2,4-oxadiazol-5-yl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]propanamide?
(2S)-2-amino-N-[[3-[5-(3-phenyl-1,2,4-oxadiazol-5-yl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]propanamide has a molecular weight of 456.43 g/mol, XLogP of 3.57, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[[3-[5-(3-phenyl-1,2,4-oxadiazol-5-yl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]propanamide is sourced from PubChem (CID 44574240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).