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

C22H18ClF3N6O2 — CID 75074972

IUPAC2-amino-N-[[3-[5-[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]propanamide
SMILESCC(N)C(=O)NCc1cccc(-n2nc(C(F)(F)F)cc2-c2nnc(-c3ccccc3Cl)o2)c1
InChIInChI=1S/C22H18ClF3N6O2/c1-12(27)19(33)28-11-13-5-4-6-14(9-13)32-17(10-18(31-32)22(24,25)26)21-30-29-20(34-21)15-7-2-3-8-16(15)23/h2-10,12H,11,27H2,1H3,(H,28,33)
InChIKeyYJJLUDGRBLUWTF-UHFFFAOYSA-N
MW490.87 g/mol
LogP4.22
Rot. Bonds6

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

2-amino-N-[[3-[5-[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]propanamide (PubChem CID 75074972) has the molecular formula C22H18ClF3N6O2 and a molecular weight of 490.87 g/mol. Its IUPAC name is 2-amino-N-[[3-[5-[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]propanamide.

Molecular Properties

Compound Name2-amino-N-[[3-[5-[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]propanamide
PubChem CID75074972
Molecular FormulaC22H18ClF3N6O2
Molecular Weight490.87 g/mol
Exact Mass490.11
IUPAC Name2-amino-N-[[3-[5-[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]propanamide
SMILESCC(N)C(=O)NCc1cccc(-n2nc(C(F)(F)F)cc2-c2nnc(-c3ccccc3Cl)o2)c1
InChIInChI=1S/C22H18ClF3N6O2/c1-12(27)19(33)28-11-13-5-4-6-14(9-13)32-17(10-18(31-32)22(24,25)26)21-30-29-20(34-21)15-7-2-3-8-16(15)23/h2-10,12H,11,27H2,1H3,(H,28,33)
InChIKeyYJJLUDGRBLUWTF-UHFFFAOYSA-N
XLogP4.22
TPSA111.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.87
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[[3-[5-[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]propanamide?
The IUPAC name of 2-amino-N-[[3-[5-[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]propanamide (CID 75074972) is 2-amino-N-[[3-[5-[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]propanamide.
What is the SMILES notation for 2-amino-N-[[3-[5-[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]propanamide?
The canonical SMILES for 2-amino-N-[[3-[5-[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]propanamide is CC(N)C(=O)NCc1cccc(-n2nc(C(F)(F)F)cc2-c2nnc(-c3ccccc3Cl)o2)c1.
What is the InChIKey of 2-amino-N-[[3-[5-[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]propanamide?
The InChIKey is YJJLUDGRBLUWTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClF3N6O2/c1-12(27)19(33)28-11-13-5-4-6-14(9-13)32-17(10-18(31-32)22(24,25)26)21-30-29-20(34-21)15-7-2-3-8-16(15)23/h2-10,12H,11,27H2,1H3,(H,28,33).
What are the key properties of 2-amino-N-[[3-[5-[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]propanamide?
2-amino-N-[[3-[5-[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]propanamide has a molecular weight of 490.87 g/mol, XLogP of 4.22, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[[3-[5-[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]propanamide is sourced from PubChem (CID 75074972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).