(2R)-2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]amino]-1-[(2S,4R)-2-methyl-4-(trifluoromethoxy)pyrrolidin-1-yl]propan-1-one

C17H18ClF3N4O3 — CID 178127782

IUPAC(2R)-2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]amino]-1-[(2S,4R)-2-methyl-4-(trifluoromethoxy)pyrrolidin-1-yl]propan-1-one
SMILESC[C@@H](Nc1nnc(-c2ccc(Cl)cc2)o1)C(=O)N1C[C@H](OC(F)(F)F)C[C@@H]1C
InChIInChI=1S/C17H18ClF3N4O3/c1-9-7-13(28-17(19,20)21)8-25(9)15(26)10(2)22-16-24-23-14(27-16)11-3-5-12(18)6-4-11/h3-6,9-10,13H,7-8H2,1-2H3,(H,22,24)/t9-,10+,13+/m0/s1
InChIKeySZFVJBZQKBFCEU-OPQQBVKSSA-N
MW418.80 g/mol
LogP3.72
Rot. Bonds5

About (2R)-2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]amino]-1-[(2S,4R)-2-methyl-4-(trifluoromethoxy)pyrrolidin-1-yl]propan-1-one

(2R)-2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]amino]-1-[(2S,4R)-2-methyl-4-(trifluoromethoxy)pyrrolidin-1-yl]propan-1-one (PubChem CID 178127782) has the molecular formula C17H18ClF3N4O3 and a molecular weight of 418.80 g/mol. Its IUPAC name is (2R)-2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]amino]-1-[(2S,4R)-2-methyl-4-(trifluoromethoxy)pyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name(2R)-2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]amino]-1-[(2S,4R)-2-methyl-4-(trifluoromethoxy)pyrrolidin-1-yl]propan-1-one
PubChem CID178127782
Molecular FormulaC17H18ClF3N4O3
Molecular Weight418.80 g/mol
Exact Mass418.10
IUPAC Name(2R)-2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]amino]-1-[(2S,4R)-2-methyl-4-(trifluoromethoxy)pyrrolidin-1-yl]propan-1-one
SMILESC[C@@H](Nc1nnc(-c2ccc(Cl)cc2)o1)C(=O)N1C[C@H](OC(F)(F)F)C[C@@H]1C
InChIInChI=1S/C17H18ClF3N4O3/c1-9-7-13(28-17(19,20)21)8-25(9)15(26)10(2)22-16-24-23-14(27-16)11-3-5-12(18)6-4-11/h3-6,9-10,13H,7-8H2,1-2H3,(H,22,24)/t9-,10+,13+/m0/s1
InChIKeySZFVJBZQKBFCEU-OPQQBVKSSA-N
XLogP3.72
TPSA80.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.80
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]amino]propanoic acid
CID 178127977
(2R)-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]amino]-1-[(2S,3S)-2-methyl-3-propan-2-yloxyazetidin-1-yl]propan-1-one
CID 178127816
(2R)-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]amino]-1-[(6S)-6-methyl-5-azaspiro[2.4]heptan-5-yl]propan-1-one
CID 178127938
(2R)-1-[(7R)-7-fluoro-5-azaspiro[2.4]heptan-5-yl]-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]amino]propan-1-one
CID 178127837
(2R)-1-[(7S)-7-fluoro-5-azaspiro[2.4]heptan-5-yl]-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]amino]propan-1-one
CID 178127862
(2R)-2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]amino]propanal
CID 178127775
5-(4-chlorophenyl)-N-propan-2-yl-1,3,4-oxadiazol-2-amine;7-fluoro-5-azaspiro[2.4]heptane-5-carbaldehyde
CID 178127715
4-chloro-N-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]benzamide
CID 43972349
(2R,3S)-1-(5-azaspiro[2.4]heptan-5-yl)-2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]amino]-3-hydroxybutan-1-one
CID 178127846
1-[3-(2,2-difluoroethyl)pyrrolidin-1-yl]-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)amino]propan-1-one
CID 171632402
(2S)-1-(6-azaspiro[2.5]octan-6-yl)-2-[[5-[4-(difluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]amino]propan-1-one
CID 171632389
(2S)-1-(2-azaspiro[3.4]octan-2-yl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)amino]propan-1-one
CID 171632334

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]amino]-1-[(2S,4R)-2-methyl-4-(trifluoromethoxy)pyrrolidin-1-yl]propan-1-one?
The IUPAC name of (2R)-2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]amino]-1-[(2S,4R)-2-methyl-4-(trifluoromethoxy)pyrrolidin-1-yl]propan-1-one (CID 178127782) is (2R)-2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]amino]-1-[(2S,4R)-2-methyl-4-(trifluoromethoxy)pyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for (2R)-2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]amino]-1-[(2S,4R)-2-methyl-4-(trifluoromethoxy)pyrrolidin-1-yl]propan-1-one?
The canonical SMILES for (2R)-2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]amino]-1-[(2S,4R)-2-methyl-4-(trifluoromethoxy)pyrrolidin-1-yl]propan-1-one is C[C@@H](Nc1nnc(-c2ccc(Cl)cc2)o1)C(=O)N1C[C@H](OC(F)(F)F)C[C@@H]1C.
What is the InChIKey of (2R)-2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]amino]-1-[(2S,4R)-2-methyl-4-(trifluoromethoxy)pyrrolidin-1-yl]propan-1-one?
The InChIKey is SZFVJBZQKBFCEU-OPQQBVKSSA-N. The full InChI is InChI=1S/C17H18ClF3N4O3/c1-9-7-13(28-17(19,20)21)8-25(9)15(26)10(2)22-16-24-23-14(27-16)11-3-5-12(18)6-4-11/h3-6,9-10,13H,7-8H2,1-2H3,(H,22,24)/t9-,10+,13+/m0/s1.
What are the key properties of (2R)-2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]amino]-1-[(2S,4R)-2-methyl-4-(trifluoromethoxy)pyrrolidin-1-yl]propan-1-one?
(2R)-2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]amino]-1-[(2S,4R)-2-methyl-4-(trifluoromethoxy)pyrrolidin-1-yl]propan-1-one has a molecular weight of 418.80 g/mol, XLogP of 3.72, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]amino]-1-[(2S,4R)-2-methyl-4-(trifluoromethoxy)pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 178127782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).