5-[2-cyclopropyl-5-(trifluoromethoxy)phenyl]-N-[(3R,5S)-5-(pyrazol-1-ylmethyl)pyrrolidin-3-yl]-1,3,4-oxadiazole-2-carboxamide

C21H21F3N6O3 — CID 168909090

IUPAC5-[2-cyclopropyl-5-(trifluoromethoxy)phenyl]-N-[(3R,5S)-5-(pyrazol-1-ylmethyl)pyrrolidin-3-yl]-1,3,4-oxadiazole-2-carboxamide
SMILESO=C(N[C@H]1CN[C@H](Cn2cccn2)C1)c1nnc(-c2cc(OC(F)(F)F)ccc2C2CC2)o1
InChIInChI=1S/C21H21F3N6O3/c22-21(23,24)33-15-4-5-16(12-2-3-12)17(9-15)19-28-29-20(32-19)18(31)27-13-8-14(25-10-13)11-30-7-1-6-26-30/h1,4-7,9,12-14,25H,2-3,8,10-11H2,(H,27,31)/t13-,14+/m1/s1
InChIKeyVBXVEYDRIKCYFX-KGLIPLIRSA-N
MW462.43 g/mol
LogP2.87
Rot. Bonds7

About 5-[2-cyclopropyl-5-(trifluoromethoxy)phenyl]-N-[(3R,5S)-5-(pyrazol-1-ylmethyl)pyrrolidin-3-yl]-1,3,4-oxadiazole-2-carboxamide

5-[2-cyclopropyl-5-(trifluoromethoxy)phenyl]-N-[(3R,5S)-5-(pyrazol-1-ylmethyl)pyrrolidin-3-yl]-1,3,4-oxadiazole-2-carboxamide (PubChem CID 168909090) has the molecular formula C21H21F3N6O3 and a molecular weight of 462.43 g/mol. Its IUPAC name is 5-[2-cyclopropyl-5-(trifluoromethoxy)phenyl]-N-[(3R,5S)-5-(pyrazol-1-ylmethyl)pyrrolidin-3-yl]-1,3,4-oxadiazole-2-carboxamide.

Molecular Properties

Compound Name5-[2-cyclopropyl-5-(trifluoromethoxy)phenyl]-N-[(3R,5S)-5-(pyrazol-1-ylmethyl)pyrrolidin-3-yl]-1,3,4-oxadiazole-2-carboxamide
PubChem CID168909090
Molecular FormulaC21H21F3N6O3
Molecular Weight462.43 g/mol
Exact Mass462.16
IUPAC Name5-[2-cyclopropyl-5-(trifluoromethoxy)phenyl]-N-[(3R,5S)-5-(pyrazol-1-ylmethyl)pyrrolidin-3-yl]-1,3,4-oxadiazole-2-carboxamide
SMILESO=C(N[C@H]1CN[C@H](Cn2cccn2)C1)c1nnc(-c2cc(OC(F)(F)F)ccc2C2CC2)o1
InChIInChI=1S/C21H21F3N6O3/c22-21(23,24)33-15-4-5-16(12-2-3-12)17(9-15)19-28-29-20(32-19)18(31)27-13-8-14(25-10-13)11-30-7-1-6-26-30/h1,4-7,9,12-14,25H,2-3,8,10-11H2,(H,27,31)/t13-,14+/m1/s1
InChIKeyVBXVEYDRIKCYFX-KGLIPLIRSA-N
XLogP2.87
TPSA107.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.43
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

US20250034122, Example 44
CID 175680227
5-[2-cyclopropyl-5-(trifluoromethoxy)phenyl]-N-[(3R,5S)-5-(triazol-2-ylmethyl)pyrrolidin-3-yl]-1,3,4-oxadiazole-2-carboxamide
CID 168909043
N-[(3R,5S)-1-cyano-5-(triazol-1-ylmethyl)pyrrolidin-3-yl]-5-[3-(trifluoromethoxy)phenyl]-1,3,4-oxadiazole-2-carboxamide
CID 168909044
N-[(3R,5S)-1-cyano-5-[(3-methylpyrazol-1-yl)methyl]pyrrolidin-3-yl]-5-[3-(trifluoromethoxy)phenyl]-1,3-oxazole-2-carboxamide
CID 168909082
N-[(3R,5S)-5-[(3-methylpyrazol-1-yl)methyl]pyrrolidin-3-yl]-5-[3-(trifluoromethoxy)phenyl]-1,3-oxazole-2-carboxamide
CID 168909094
tert-butyl (2S,4R)-4-[[5-[2-cyclopropyl-5-(trifluoromethoxy)phenyl]-1,3,4-oxadiazole-2-carbonyl]amino]-2-(triazol-1-ylmethyl)pyrrolidine-1-carboxylate
CID 168909099
5-[2-propyl-5-(trifluoromethoxy)phenyl]-N-[(3R,5S)-5-(triazol-1-ylmethyl)pyrrolidin-3-yl]-1,3,4-oxadiazole-2-carboxamide
CID 168909114
tert-butyl (2S,4R)-2-[(3-methylpyrazol-1-yl)methyl]-4-[[5-[3-(trifluoromethoxy)phenyl]-1,3-oxazole-2-carbonyl]amino]pyrrolidine-1-carboxylate
CID 168909144
N-(1-cyanopyrrolidin-3-yl)-5-[2-cyclopropyl-5-(trifluoromethoxy)phenyl]-1,3,4-oxadiazole-2-carboxamide;2-methyltriazole
CID 168909151
N-(1-cyanopyrrolidin-3-yl)-5-[3-(trifluoromethoxy)phenyl]-1,3-oxazole-2-carboxamide;1,5-dimethylpyrazole
CID 168909166
tert-butyl (2S,4R)-4-[[5-[2-cyclopropyl-5-(trifluoromethoxy)phenyl]-1,3,4-oxadiazole-2-carbonyl]amino]-2-(triazol-2-ylmethyl)pyrrolidine-1-carboxylate
CID 168909167
N-[(3R,5S)-5-(triazol-1-ylmethyl)pyrrolidin-3-yl]-5-[3-(trifluoromethoxy)phenyl]-1,3,4-oxadiazole-2-carboxamide
CID 168909173

Frequently Asked Questions

What is the IUPAC name of 5-[2-cyclopropyl-5-(trifluoromethoxy)phenyl]-N-[(3R,5S)-5-(pyrazol-1-ylmethyl)pyrrolidin-3-yl]-1,3,4-oxadiazole-2-carboxamide?
The IUPAC name of 5-[2-cyclopropyl-5-(trifluoromethoxy)phenyl]-N-[(3R,5S)-5-(pyrazol-1-ylmethyl)pyrrolidin-3-yl]-1,3,4-oxadiazole-2-carboxamide (CID 168909090) is 5-[2-cyclopropyl-5-(trifluoromethoxy)phenyl]-N-[(3R,5S)-5-(pyrazol-1-ylmethyl)pyrrolidin-3-yl]-1,3,4-oxadiazole-2-carboxamide.
What is the SMILES notation for 5-[2-cyclopropyl-5-(trifluoromethoxy)phenyl]-N-[(3R,5S)-5-(pyrazol-1-ylmethyl)pyrrolidin-3-yl]-1,3,4-oxadiazole-2-carboxamide?
The canonical SMILES for 5-[2-cyclopropyl-5-(trifluoromethoxy)phenyl]-N-[(3R,5S)-5-(pyrazol-1-ylmethyl)pyrrolidin-3-yl]-1,3,4-oxadiazole-2-carboxamide is O=C(N[C@H]1CN[C@H](Cn2cccn2)C1)c1nnc(-c2cc(OC(F)(F)F)ccc2C2CC2)o1.
What is the InChIKey of 5-[2-cyclopropyl-5-(trifluoromethoxy)phenyl]-N-[(3R,5S)-5-(pyrazol-1-ylmethyl)pyrrolidin-3-yl]-1,3,4-oxadiazole-2-carboxamide?
The InChIKey is VBXVEYDRIKCYFX-KGLIPLIRSA-N. The full InChI is InChI=1S/C21H21F3N6O3/c22-21(23,24)33-15-4-5-16(12-2-3-12)17(9-15)19-28-29-20(32-19)18(31)27-13-8-14(25-10-13)11-30-7-1-6-26-30/h1,4-7,9,12-14,25H,2-3,8,10-11H2,(H,27,31)/t13-,14+/m1/s1.
What are the key properties of 5-[2-cyclopropyl-5-(trifluoromethoxy)phenyl]-N-[(3R,5S)-5-(pyrazol-1-ylmethyl)pyrrolidin-3-yl]-1,3,4-oxadiazole-2-carboxamide?
5-[2-cyclopropyl-5-(trifluoromethoxy)phenyl]-N-[(3R,5S)-5-(pyrazol-1-ylmethyl)pyrrolidin-3-yl]-1,3,4-oxadiazole-2-carboxamide has a molecular weight of 462.43 g/mol, XLogP of 2.87, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-cyclopropyl-5-(trifluoromethoxy)phenyl]-N-[(3R,5S)-5-(pyrazol-1-ylmethyl)pyrrolidin-3-yl]-1,3,4-oxadiazole-2-carboxamide is sourced from PubChem (CID 168909090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).