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

C23H21F3N6O3 — CID 44574265

IUPAC(2S)-2-amino-N-[[3-[5-[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]propanamide
SMILESCOc1cccc(-c2nnc(-c3cc(C(F)(F)F)nn3-c3cccc(CNC(=O)[C@H](C)N)c3)o2)c1
InChIInChI=1S/C23H21F3N6O3/c1-13(27)20(33)28-12-14-5-3-7-16(9-14)32-18(11-19(31-32)23(24,25)26)22-30-29-21(35-22)15-6-4-8-17(10-15)34-2/h3-11,13H,12,27H2,1-2H3,(H,28,33)/t13-/m0/s1
InChIKeyWPRIRISKDLZIEU-ZDUSSCGKSA-N
MW486.45 g/mol
LogP3.58
Rot. Bonds7

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

(2S)-2-amino-N-[[3-[5-[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]propanamide (PubChem CID 44574265) has the molecular formula C23H21F3N6O3 and a molecular weight of 486.45 g/mol. Its IUPAC name is (2S)-2-amino-N-[[3-[5-[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]propanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[[3-[5-[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]propanamide
PubChem CID44574265
Molecular FormulaC23H21F3N6O3
Molecular Weight486.45 g/mol
Exact Mass486.16
IUPAC Name(2S)-2-amino-N-[[3-[5-[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]propanamide
SMILESCOc1cccc(-c2nnc(-c3cc(C(F)(F)F)nn3-c3cccc(CNC(=O)[C@H](C)N)c3)o2)c1
InChIInChI=1S/C23H21F3N6O3/c1-13(27)20(33)28-12-14-5-3-7-16(9-14)32-18(11-19(31-32)23(24,25)26)22-30-29-21(35-22)15-6-4-8-17(10-15)34-2/h3-11,13H,12,27H2,1-2H3,(H,28,33)/t13-/m0/s1
InChIKeyWPRIRISKDLZIEU-ZDUSSCGKSA-N
XLogP3.58
TPSA121.09 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.45
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[[3-[5-[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]propanamide?
The IUPAC name of (2S)-2-amino-N-[[3-[5-[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]propanamide (CID 44574265) is (2S)-2-amino-N-[[3-[5-[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]propanamide.
What is the SMILES notation for (2S)-2-amino-N-[[3-[5-[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]propanamide?
The canonical SMILES for (2S)-2-amino-N-[[3-[5-[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]propanamide is COc1cccc(-c2nnc(-c3cc(C(F)(F)F)nn3-c3cccc(CNC(=O)[C@H](C)N)c3)o2)c1.
What is the InChIKey of (2S)-2-amino-N-[[3-[5-[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]propanamide?
The InChIKey is WPRIRISKDLZIEU-ZDUSSCGKSA-N. The full InChI is InChI=1S/C23H21F3N6O3/c1-13(27)20(33)28-12-14-5-3-7-16(9-14)32-18(11-19(31-32)23(24,25)26)22-30-29-21(35-22)15-6-4-8-17(10-15)34-2/h3-11,13H,12,27H2,1-2H3,(H,28,33)/t13-/m0/s1.
What are the key properties of (2S)-2-amino-N-[[3-[5-[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]propanamide?
(2S)-2-amino-N-[[3-[5-[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]propanamide has a molecular weight of 486.45 g/mol, XLogP of 3.58, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[[3-[5-[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]propanamide is sourced from PubChem (CID 44574265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).