1-[3-[5-[(1S)-1-aminoethyl]-1,2,4-oxadiazol-3-yl]phenyl]-N-[(2-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide

C23H21F3N6O3 — CID 46879897

IUPAC1-[3-[5-[(1S)-1-aminoethyl]-1,2,4-oxadiazol-3-yl]phenyl]-N-[(2-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCOc1ccccc1CNC(=O)c1cc(C(F)(F)F)nn1-c1cccc(-c2noc([C@H](C)N)n2)c1
InChIInChI=1S/C23H21F3N6O3/c1-13(27)22-29-20(31-35-22)14-7-5-8-16(10-14)32-17(11-19(30-32)23(24,25)26)21(33)28-12-15-6-3-4-9-18(15)34-2/h3-11,13H,12,27H2,1-2H3,(H,28,33)/t13-/m0/s1
InChIKeyVVKWJYOJWNFLGY-ZDUSSCGKSA-N
MW486.45 g/mol
LogP3.90
Rot. Bonds7

About 1-[3-[5-[(1S)-1-aminoethyl]-1,2,4-oxadiazol-3-yl]phenyl]-N-[(2-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide

1-[3-[5-[(1S)-1-aminoethyl]-1,2,4-oxadiazol-3-yl]phenyl]-N-[(2-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 46879897) has the molecular formula C23H21F3N6O3 and a molecular weight of 486.45 g/mol. Its IUPAC name is 1-[3-[5-[(1S)-1-aminoethyl]-1,2,4-oxadiazol-3-yl]phenyl]-N-[(2-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name1-[3-[5-[(1S)-1-aminoethyl]-1,2,4-oxadiazol-3-yl]phenyl]-N-[(2-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
PubChem CID46879897
Molecular FormulaC23H21F3N6O3
Molecular Weight486.45 g/mol
Exact Mass486.16
IUPAC Name1-[3-[5-[(1S)-1-aminoethyl]-1,2,4-oxadiazol-3-yl]phenyl]-N-[(2-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCOc1ccccc1CNC(=O)c1cc(C(F)(F)F)nn1-c1cccc(-c2noc([C@H](C)N)n2)c1
InChIInChI=1S/C23H21F3N6O3/c1-13(27)22-29-20(31-35-22)14-7-5-8-16(10-14)32-17(11-19(30-32)23(24,25)26)21(33)28-12-15-6-3-4-9-18(15)34-2/h3-11,13H,12,27H2,1-2H3,(H,28,33)/t13-/m0/s1
InChIKeyVVKWJYOJWNFLGY-ZDUSSCGKSA-N
XLogP3.90
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 ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[5-[(1S)-1-aminoethyl]-1,2,4-oxadiazol-3-yl]phenyl]-N-[(2-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The IUPAC name of 1-[3-[5-[(1S)-1-aminoethyl]-1,2,4-oxadiazol-3-yl]phenyl]-N-[(2-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 46879897) is 1-[3-[5-[(1S)-1-aminoethyl]-1,2,4-oxadiazol-3-yl]phenyl]-N-[(2-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.
What is the SMILES notation for 1-[3-[5-[(1S)-1-aminoethyl]-1,2,4-oxadiazol-3-yl]phenyl]-N-[(2-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The canonical SMILES for 1-[3-[5-[(1S)-1-aminoethyl]-1,2,4-oxadiazol-3-yl]phenyl]-N-[(2-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is COc1ccccc1CNC(=O)c1cc(C(F)(F)F)nn1-c1cccc(-c2noc([C@H](C)N)n2)c1.
What is the InChIKey of 1-[3-[5-[(1S)-1-aminoethyl]-1,2,4-oxadiazol-3-yl]phenyl]-N-[(2-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The InChIKey is VVKWJYOJWNFLGY-ZDUSSCGKSA-N. The full InChI is InChI=1S/C23H21F3N6O3/c1-13(27)22-29-20(31-35-22)14-7-5-8-16(10-14)32-17(11-19(30-32)23(24,25)26)21(33)28-12-15-6-3-4-9-18(15)34-2/h3-11,13H,12,27H2,1-2H3,(H,28,33)/t13-/m0/s1.
What are the key properties of 1-[3-[5-[(1S)-1-aminoethyl]-1,2,4-oxadiazol-3-yl]phenyl]-N-[(2-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
1-[3-[5-[(1S)-1-aminoethyl]-1,2,4-oxadiazol-3-yl]phenyl]-N-[(2-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 486.45 g/mol, XLogP of 3.90, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[5-[(1S)-1-aminoethyl]-1,2,4-oxadiazol-3-yl]phenyl]-N-[(2-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 46879897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).