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

C23H21F3N6O2 — CID 44574241

IUPAC(2S)-2-amino-N-[[3-[5-(5-benzyl-1,3,4-oxadiazol-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]propanamide
SMILESC[C@H](N)C(=O)NCc1cccc(-n2nc(C(F)(F)F)cc2-c2nnc(Cc3ccccc3)o2)c1
InChIInChI=1S/C23H21F3N6O2/c1-14(27)21(33)28-13-16-8-5-9-17(10-16)32-18(12-19(31-32)23(24,25)26)22-30-29-20(34-22)11-15-6-3-2-4-7-15/h2-10,12,14H,11,13,27H2,1H3,(H,28,33)/t14-/m0/s1
InChIKeyFWHVTNJWBDQSLT-AWEZNQCLSA-N
MW470.46 g/mol
LogP3.50
Rot. Bonds7

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

(2S)-2-amino-N-[[3-[5-(5-benzyl-1,3,4-oxadiazol-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]propanamide (PubChem CID 44574241) has the molecular formula C23H21F3N6O2 and a molecular weight of 470.46 g/mol. Its IUPAC name is (2S)-2-amino-N-[[3-[5-(5-benzyl-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-benzyl-1,3,4-oxadiazol-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]propanamide
PubChem CID44574241
Molecular FormulaC23H21F3N6O2
Molecular Weight470.46 g/mol
Exact Mass470.17
IUPAC Name(2S)-2-amino-N-[[3-[5-(5-benzyl-1,3,4-oxadiazol-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]propanamide
SMILESC[C@H](N)C(=O)NCc1cccc(-n2nc(C(F)(F)F)cc2-c2nnc(Cc3ccccc3)o2)c1
InChIInChI=1S/C23H21F3N6O2/c1-14(27)21(33)28-13-16-8-5-9-17(10-16)32-18(12-19(31-32)23(24,25)26)22-30-29-20(34-22)11-15-6-3-2-4-7-15/h2-10,12,14H,11,13,27H2,1H3,(H,28,33)/t14-/m0/s1
InChIKeyFWHVTNJWBDQSLT-AWEZNQCLSA-N
XLogP3.50
TPSA111.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.46
LogP ≤ 53.50
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-(5-benzyl-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-benzyl-1,3,4-oxadiazol-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]propanamide (CID 44574241) is (2S)-2-amino-N-[[3-[5-(5-benzyl-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-benzyl-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-benzyl-1,3,4-oxadiazol-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]propanamide is C[C@H](N)C(=O)NCc1cccc(-n2nc(C(F)(F)F)cc2-c2nnc(Cc3ccccc3)o2)c1.
What is the InChIKey of (2S)-2-amino-N-[[3-[5-(5-benzyl-1,3,4-oxadiazol-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]propanamide?
The InChIKey is FWHVTNJWBDQSLT-AWEZNQCLSA-N. The full InChI is InChI=1S/C23H21F3N6O2/c1-14(27)21(33)28-13-16-8-5-9-17(10-16)32-18(12-19(31-32)23(24,25)26)22-30-29-20(34-22)11-15-6-3-2-4-7-15/h2-10,12,14H,11,13,27H2,1H3,(H,28,33)/t14-/m0/s1.
What are the key properties of (2S)-2-amino-N-[[3-[5-(5-benzyl-1,3,4-oxadiazol-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]propanamide?
(2S)-2-amino-N-[[3-[5-(5-benzyl-1,3,4-oxadiazol-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]propanamide has a molecular weight of 470.46 g/mol, XLogP of 3.50, 7 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-(5-benzyl-1,3,4-oxadiazol-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]propanamide is sourced from PubChem (CID 44574241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).