(2S,4R)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]-1-[2-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)acetyl]pyrrolidine-2-carboxamide

C28H33FN4O3 — CID 165139185

IUPAC(2S,4R)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]-1-[2-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)acetyl]pyrrolidine-2-carboxamide
SMILESCC(C)c1ccc([C@@H](NC(=O)[C@@H]2C[C@@H](F)CN2C(=O)Cc2noc(C(C)C)n2)c2ccccc2)cc1
InChIInChI=1S/C28H33FN4O3/c1-17(2)19-10-12-21(13-11-19)26(20-8-6-5-7-9-20)31-27(35)23-14-22(29)16-33(23)25(34)15-24-30-28(18(3)4)36-32-24/h5-13,17-18,22-23,26H,14-16H2,1-4H3,(H,31,35)/t22-,23+,26+/m1/s1
InChIKeyLTFPEQSVNCXCKA-UMFSSWHCSA-N
MW492.60 g/mol
LogP4.70
Rot. Bonds8

About (2S,4R)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]-1-[2-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)acetyl]pyrrolidine-2-carboxamide

(2S,4R)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]-1-[2-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)acetyl]pyrrolidine-2-carboxamide (PubChem CID 165139185) has the molecular formula C28H33FN4O3 and a molecular weight of 492.60 g/mol. Its IUPAC name is (2S,4R)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]-1-[2-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)acetyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]-1-[2-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)acetyl]pyrrolidine-2-carboxamide
PubChem CID165139185
Molecular FormulaC28H33FN4O3
Molecular Weight492.60 g/mol
Exact Mass492.25
IUPAC Name(2S,4R)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]-1-[2-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)acetyl]pyrrolidine-2-carboxamide
SMILESCC(C)c1ccc([C@@H](NC(=O)[C@@H]2C[C@@H](F)CN2C(=O)Cc2noc(C(C)C)n2)c2ccccc2)cc1
InChIInChI=1S/C28H33FN4O3/c1-17(2)19-10-12-21(13-11-19)26(20-8-6-5-7-9-20)31-27(35)23-14-22(29)16-33(23)25(34)15-24-30-28(18(3)4)36-32-24/h5-13,17-18,22-23,26H,14-16H2,1-4H3,(H,31,35)/t22-,23+,26+/m1/s1
InChIKeyLTFPEQSVNCXCKA-UMFSSWHCSA-N
XLogP4.70
TPSA88.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.60
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S,3S)-2-amino-3-{3-[2-(difluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}-1-(pyrrolidin-1-yl)butan-1-one
CID 23645687
(2S,3S)-3-{4-[3-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)phenyl]phenyl}-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-aminium; 2,2,2-trifluoroacetate
CID 91895845
(R)-3-amino-1-((S)-2-(5-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-3-yl)pyrrolidin-1-yl)-4-(2,4,5-trifluorophenyl)butan-1-one
CID 45102670
N-(1-benzylpyrrolidin-3-yl)-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
CID 164626703
(2S,3S)-2-amino-3-(3-phenyl-1,2,4-oxadiazol-5-yl)-1-(pyrrolidin-1-yl)butan-1-one
CID 23645686
(2S,3S)-2-amino-3-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]-1-(pyrrolidin-1-yl)butan-1-one
CID 23645689
(2S,3S)-2-amino-1-(pyrrolidin-1-yl)-3-{3-[2-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}butan-1-one
CID 23645690
(2S,3S)-2-amino-1-(pyrrolidin-1-yl)-3-{3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}butan-1-one
CID 23645695
(2S,3S)-2-amino-3-[3-(2,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-1-(pyrrolidin-1-yl)butan-1-one
CID 23645700
3-((3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydro-1H-isoindol-2(3H)-yl)-N-((3-phenyl-1,2,4-oxadiazol-5-yl)methyl)propanamide
CID 8816676
2-(4-{[3-(diphenylmethyl)-1,2,4-oxadiazol-5-yl]methyl}-1-piperazinyl)-N-isopropylacetamide
CID 16189966
1-({3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}methyl)-L-prolinamide
CID 16191898

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]-1-[2-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)acetyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]-1-[2-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)acetyl]pyrrolidine-2-carboxamide (CID 165139185) is (2S,4R)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]-1-[2-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)acetyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]-1-[2-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)acetyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]-1-[2-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)acetyl]pyrrolidine-2-carboxamide is CC(C)c1ccc([C@@H](NC(=O)[C@@H]2C[C@@H](F)CN2C(=O)Cc2noc(C(C)C)n2)c2ccccc2)cc1.
What is the InChIKey of (2S,4R)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]-1-[2-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)acetyl]pyrrolidine-2-carboxamide?
The InChIKey is LTFPEQSVNCXCKA-UMFSSWHCSA-N. The full InChI is InChI=1S/C28H33FN4O3/c1-17(2)19-10-12-21(13-11-19)26(20-8-6-5-7-9-20)31-27(35)23-14-22(29)16-33(23)25(34)15-24-30-28(18(3)4)36-32-24/h5-13,17-18,22-23,26H,14-16H2,1-4H3,(H,31,35)/t22-,23+,26+/m1/s1.
What are the key properties of (2S,4R)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]-1-[2-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)acetyl]pyrrolidine-2-carboxamide?
(2S,4R)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]-1-[2-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)acetyl]pyrrolidine-2-carboxamide has a molecular weight of 492.60 g/mol, XLogP of 4.70, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]-1-[2-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)acetyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 165139185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).