1-[2-(1,2-benzoxazol-3-yl)acetyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide

C16H16F3N3O3 — CID 55600515

IUPAC1-[2-(1,2-benzoxazol-3-yl)acetyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
SMILESO=C(NCC(F)(F)F)C1CCCN1C(=O)Cc1noc2ccccc12
InChIInChI=1S/C16H16F3N3O3/c17-16(18,19)9-20-15(24)12-5-3-7-22(12)14(23)8-11-10-4-1-2-6-13(10)25-21-11/h1-2,4,6,12H,3,5,7-9H2,(H,20,24)
InChIKeyBDJKMBUPNGCKEK-UHFFFAOYSA-N
MW355.32 g/mol
LogP2.04
Rot. Bonds4

About 1-[2-(1,2-benzoxazol-3-yl)acetyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide

1-[2-(1,2-benzoxazol-3-yl)acetyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide (PubChem CID 55600515) has the molecular formula C16H16F3N3O3 and a molecular weight of 355.32 g/mol. Its IUPAC name is 1-[2-(1,2-benzoxazol-3-yl)acetyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-[2-(1,2-benzoxazol-3-yl)acetyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
PubChem CID55600515
Molecular FormulaC16H16F3N3O3
Molecular Weight355.32 g/mol
Exact Mass355.11
IUPAC Name1-[2-(1,2-benzoxazol-3-yl)acetyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
SMILESO=C(NCC(F)(F)F)C1CCCN1C(=O)Cc1noc2ccccc12
InChIInChI=1S/C16H16F3N3O3/c17-16(18,19)9-20-15(24)12-5-3-7-22(12)14(23)8-11-10-4-1-2-6-13(10)25-21-11/h1-2,4,6,12H,3,5,7-9H2,(H,20,24)
InChIKeyBDJKMBUPNGCKEK-UHFFFAOYSA-N
XLogP2.04
TPSA75.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.32
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(1,2-benzoxazol-3-yl)acetyl]piperidine-2-carboxylic acid
CID 16789710
2-(1,2-benzoxazol-3-yl)-1-[2-(hydroxymethyl)pyrrolidin-1-yl]ethanone
CID 61410913
2-(1,2-benzoxazol-3-yl)-1-[2-(hydroxymethyl)piperidin-1-yl]ethanone
CID 43421293
1-[2-(aminomethyl)piperidin-1-yl]-2-(1,2-benzoxazol-3-yl)ethanone;hydrochloride
CID 119469596
2-(1,2-benzoxazol-3-yl)-1-(3-bromopiperidin-1-yl)ethanone
CID 80659996
2-(1,2-benzoxazol-3-yl)-1-[(3S)-3-hydroxypiperidin-1-yl]ethanone
CID 107224813
2-(1,2-benzoxazol-3-yl)-1-[3-(methylamino)piperidin-1-yl]ethanone
CID 62534270
1-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(1,2-benzoxazol-3-yl)ethanone
CID 41105399
1-(4-phenoxybutanoyl)-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
CID 55600518
1-[2-(2-ethylphenoxy)acetyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
CID 55669359
1-(2-benzhydryloxyacetyl)-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
CID 55669330
2-(1,2-benzoxazol-3-yl)-1-[2-(chloromethyl)-3-methylpyrrolidin-1-yl]ethanone
CID 102786626

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,2-benzoxazol-3-yl)acetyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide?
The IUPAC name of 1-[2-(1,2-benzoxazol-3-yl)acetyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide (CID 55600515) is 1-[2-(1,2-benzoxazol-3-yl)acetyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-[2-(1,2-benzoxazol-3-yl)acetyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide?
The canonical SMILES for 1-[2-(1,2-benzoxazol-3-yl)acetyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide is O=C(NCC(F)(F)F)C1CCCN1C(=O)Cc1noc2ccccc12.
What is the InChIKey of 1-[2-(1,2-benzoxazol-3-yl)acetyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide?
The InChIKey is BDJKMBUPNGCKEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3N3O3/c17-16(18,19)9-20-15(24)12-5-3-7-22(12)14(23)8-11-10-4-1-2-6-13(10)25-21-11/h1-2,4,6,12H,3,5,7-9H2,(H,20,24).
What are the key properties of 1-[2-(1,2-benzoxazol-3-yl)acetyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide?
1-[2-(1,2-benzoxazol-3-yl)acetyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide has a molecular weight of 355.32 g/mol, XLogP of 2.04, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1,2-benzoxazol-3-yl)acetyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 55600515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).