5-(3-cyclopropylphenyl)-N-[(3R,5S)-5-(triazol-1-ylmethyl)pyrrolidin-3-yl]-1,3-oxazole-2-carboxamide;2,2,2-trifluoroacetic acid

C22H23F3N6O4 — CID 175910413

IUPAC5-(3-cyclopropylphenyl)-N-[(3R,5S)-5-(triazol-1-ylmethyl)pyrrolidin-3-yl]-1,3-oxazole-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(N[C@H]1CN[C@H](Cn2ccnn2)C1)c1ncc(-c2cccc(C3CC3)c2)o1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H22N6O2.C2HF3O2/c27-19(24-16-9-17(21-10-16)12-26-7-6-23-25-26)20-22-11-18(28-20)15-3-1-2-14(8-15)13-4-5-13;3-2(4,5)1(6)7/h1-3,6-8,11,13,16-17,21H,4-5,9-10,12H2,(H,24,27);(H,6,7)/t16-,17+;/m1./s1
InChIKeyPBKREWXZFODCOP-PPPUBMIESA-N
MW492.46 g/mol
LogP2.60
Rot. Bonds6

About 5-(3-cyclopropylphenyl)-N-[(3R,5S)-5-(triazol-1-ylmethyl)pyrrolidin-3-yl]-1,3-oxazole-2-carboxamide;2,2,2-trifluoroacetic acid

5-(3-cyclopropylphenyl)-N-[(3R,5S)-5-(triazol-1-ylmethyl)pyrrolidin-3-yl]-1,3-oxazole-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 175910413) has the molecular formula C22H23F3N6O4 and a molecular weight of 492.46 g/mol. Its IUPAC name is 5-(3-cyclopropylphenyl)-N-[(3R,5S)-5-(triazol-1-ylmethyl)pyrrolidin-3-yl]-1,3-oxazole-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-(3-cyclopropylphenyl)-N-[(3R,5S)-5-(triazol-1-ylmethyl)pyrrolidin-3-yl]-1,3-oxazole-2-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID175910413
Molecular FormulaC22H23F3N6O4
Molecular Weight492.46 g/mol
Exact Mass492.17
IUPAC Name5-(3-cyclopropylphenyl)-N-[(3R,5S)-5-(triazol-1-ylmethyl)pyrrolidin-3-yl]-1,3-oxazole-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(N[C@H]1CN[C@H](Cn2ccnn2)C1)c1ncc(-c2cccc(C3CC3)c2)o1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H22N6O2.C2HF3O2/c27-19(24-16-9-17(21-10-16)12-26-7-6-23-25-26)20-22-11-18(28-20)15-3-1-2-14(8-15)13-4-5-13;3-2(4,5)1(6)7/h1-3,6-8,11,13,16-17,21H,4-5,9-10,12H2,(H,24,27);(H,6,7)/t16-,17+;/m1./s1
InChIKeyPBKREWXZFODCOP-PPPUBMIESA-N
XLogP2.60
TPSA135.17 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.46
LogP ≤ 52.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

US20250034122, Example 4
CID 168909120
(2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-N-[1-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]ethyl]-4-hydroxypyrrolidine-2-carboxamide
CID 146151273
(2S,4R)-4-[[5-(3-cyanophenyl)-1,3-oxazole-2-carbonyl]amino]-2-(fluoromethyl)pyrrolidine-1-carboxylic acid
CID 155212212
5-(3-cyanophenyl)-N-[(3R,5R)-5-methylpyrrolidin-3-yl]-1,3-oxazole-2-carboxamide;2,2,2-trifluoroacetic acid
CID 155212231
5-(3-cyano-4-fluorophenyl)-N-[(3R,5R)-5-methylpyrrolidin-3-yl]-1,3-oxazole-2-carboxamide;2,2,2-trifluoroacetic acid
CID 155212235
5-(3-cyanophenyl)-N-[(3R,5S)-5-(methoxymethyl)pyrrolidin-3-yl]-1,3-oxazole-2-carboxamide;2,2,2-trifluoroacetic acid
CID 155212530
5-(3-cyanophenyl)-N-[(3R,5S)-5-(fluoromethyl)pyrrolidin-3-yl]-1,3-oxazole-2-carboxamide;2,2,2-trifluoroacetic acid
CID 155212562
5-(3-cyanophenyl)-N-[(3R,5S)-5-[(dimethylamino)methyl]pyrrolidin-3-yl]-1,3-oxazole-2-carboxamide;2,2,2-trifluoroacetic acid
CID 155212615
(2S,4R)-4-[[5-(3-cyanophenyl)-1,3-oxazole-2-carbonyl]amino]-2-(difluoromethyl)pyrrolidine-1-carboxylic acid
CID 155212635
5-(3-cyanophenyl)-N-[(3R,5S)-5-(difluoromethyl)pyrrolidin-3-yl]-1,3-oxazole-2-carboxamide;2,2,2-trifluoroacetic acid
CID 155212729
tert-butyl (2S,4R)-4-[[5-(3-cyanophenyl)-1,3-oxazole-2-carbonyl]amino]-2-(difluoromethyl)pyrrolidine-1-carboxylate
CID 155711954
tert-butyl (2R,4R)-2-methyl-4-[[5-[3-(trifluoromethyl)phenyl]-1,3-oxazole-2-carbonyl]amino]pyrrolidine-1-carboxylate
CID 162363593

Frequently Asked Questions

What is the IUPAC name of 5-(3-cyclopropylphenyl)-N-[(3R,5S)-5-(triazol-1-ylmethyl)pyrrolidin-3-yl]-1,3-oxazole-2-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-(3-cyclopropylphenyl)-N-[(3R,5S)-5-(triazol-1-ylmethyl)pyrrolidin-3-yl]-1,3-oxazole-2-carboxamide;2,2,2-trifluoroacetic acid (CID 175910413) is 5-(3-cyclopropylphenyl)-N-[(3R,5S)-5-(triazol-1-ylmethyl)pyrrolidin-3-yl]-1,3-oxazole-2-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5-(3-cyclopropylphenyl)-N-[(3R,5S)-5-(triazol-1-ylmethyl)pyrrolidin-3-yl]-1,3-oxazole-2-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-(3-cyclopropylphenyl)-N-[(3R,5S)-5-(triazol-1-ylmethyl)pyrrolidin-3-yl]-1,3-oxazole-2-carboxamide;2,2,2-trifluoroacetic acid is O=C(N[C@H]1CN[C@H](Cn2ccnn2)C1)c1ncc(-c2cccc(C3CC3)c2)o1.O=C(O)C(F)(F)F.
What is the InChIKey of 5-(3-cyclopropylphenyl)-N-[(3R,5S)-5-(triazol-1-ylmethyl)pyrrolidin-3-yl]-1,3-oxazole-2-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is PBKREWXZFODCOP-PPPUBMIESA-N. The full InChI is InChI=1S/C20H22N6O2.C2HF3O2/c27-19(24-16-9-17(21-10-16)12-26-7-6-23-25-26)20-22-11-18(28-20)15-3-1-2-14(8-15)13-4-5-13;3-2(4,5)1(6)7/h1-3,6-8,11,13,16-17,21H,4-5,9-10,12H2,(H,24,27);(H,6,7)/t16-,17+;/m1./s1.
What are the key properties of 5-(3-cyclopropylphenyl)-N-[(3R,5S)-5-(triazol-1-ylmethyl)pyrrolidin-3-yl]-1,3-oxazole-2-carboxamide;2,2,2-trifluoroacetic acid?
5-(3-cyclopropylphenyl)-N-[(3R,5S)-5-(triazol-1-ylmethyl)pyrrolidin-3-yl]-1,3-oxazole-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 492.46 g/mol, XLogP of 2.60, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-cyclopropylphenyl)-N-[(3R,5S)-5-(triazol-1-ylmethyl)pyrrolidin-3-yl]-1,3-oxazole-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175910413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).