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

C23H21F3N6O2 — CID 44574376

IUPAC(2S)-2-amino-N-methyl-N-[[3-[5-(5-phenyl-1,3,4-oxadiazol-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]propanamide
SMILESC[C@H](N)C(=O)N(C)Cc1cccc(-n2nc(C(F)(F)F)cc2-c2nnc(-c3ccccc3)o2)c1
InChIInChI=1S/C23H21F3N6O2/c1-14(27)22(33)31(2)13-15-7-6-10-17(11-15)32-18(12-19(30-32)23(24,25)26)21-29-28-20(34-21)16-8-4-3-5-9-16/h3-12,14H,13,27H2,1-2H3/t14-/m0/s1
InChIKeyHDTUSMUDQRLCHH-AWEZNQCLSA-N
MW470.46 g/mol
LogP3.91
Rot. Bonds6

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

(2S)-2-amino-N-methyl-N-[[3-[5-(5-phenyl-1,3,4-oxadiazol-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]propanamide (PubChem CID 44574376) has the molecular formula C23H21F3N6O2 and a molecular weight of 470.46 g/mol. Its IUPAC name is (2S)-2-amino-N-methyl-N-[[3-[5-(5-phenyl-1,3,4-oxadiazol-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]propanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-methyl-N-[[3-[5-(5-phenyl-1,3,4-oxadiazol-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]propanamide
PubChem CID44574376
Molecular FormulaC23H21F3N6O2
Molecular Weight470.46 g/mol
Exact Mass470.17
IUPAC Name(2S)-2-amino-N-methyl-N-[[3-[5-(5-phenyl-1,3,4-oxadiazol-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]propanamide
SMILESC[C@H](N)C(=O)N(C)Cc1cccc(-n2nc(C(F)(F)F)cc2-c2nnc(-c3ccccc3)o2)c1
InChIInChI=1S/C23H21F3N6O2/c1-14(27)22(33)31(2)13-15-7-6-10-17(11-15)32-18(12-19(30-32)23(24,25)26)21-29-28-20(34-21)16-8-4-3-5-9-16/h3-12,14H,13,27H2,1-2H3/t14-/m0/s1
InChIKeyHDTUSMUDQRLCHH-AWEZNQCLSA-N
XLogP3.91
TPSA103.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.46
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-methyl-N-[[3-[5-(5-phenyl-1,3,4-oxadiazol-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]propanamide?
The IUPAC name of (2S)-2-amino-N-methyl-N-[[3-[5-(5-phenyl-1,3,4-oxadiazol-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]propanamide (CID 44574376) is (2S)-2-amino-N-methyl-N-[[3-[5-(5-phenyl-1,3,4-oxadiazol-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]propanamide.
What is the SMILES notation for (2S)-2-amino-N-methyl-N-[[3-[5-(5-phenyl-1,3,4-oxadiazol-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]propanamide?
The canonical SMILES for (2S)-2-amino-N-methyl-N-[[3-[5-(5-phenyl-1,3,4-oxadiazol-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]propanamide is C[C@H](N)C(=O)N(C)Cc1cccc(-n2nc(C(F)(F)F)cc2-c2nnc(-c3ccccc3)o2)c1.
What is the InChIKey of (2S)-2-amino-N-methyl-N-[[3-[5-(5-phenyl-1,3,4-oxadiazol-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]propanamide?
The InChIKey is HDTUSMUDQRLCHH-AWEZNQCLSA-N. The full InChI is InChI=1S/C23H21F3N6O2/c1-14(27)22(33)31(2)13-15-7-6-10-17(11-15)32-18(12-19(30-32)23(24,25)26)21-29-28-20(34-21)16-8-4-3-5-9-16/h3-12,14H,13,27H2,1-2H3/t14-/m0/s1.
What are the key properties of (2S)-2-amino-N-methyl-N-[[3-[5-(5-phenyl-1,3,4-oxadiazol-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]propanamide?
(2S)-2-amino-N-methyl-N-[[3-[5-(5-phenyl-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 3.91, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-methyl-N-[[3-[5-(5-phenyl-1,3,4-oxadiazol-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]propanamide is sourced from PubChem (CID 44574376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).