2-[3-[amino(cyclopropyl)methyl]pyrrol-1-yl]-N-(2,2,2-trifluoroethyl)acetamide

C12H16F3N3O — CID 79104259

IUPAC2-[3-[amino(cyclopropyl)methyl]pyrrol-1-yl]-N-(2,2,2-trifluoroethyl)acetamide
SMILESNC(c1ccn(CC(=O)NCC(F)(F)F)c1)C1CC1
InChIInChI=1S/C12H16F3N3O/c13-12(14,15)7-17-10(19)6-18-4-3-9(5-18)11(16)8-1-2-8/h3-5,8,11H,1-2,6-7,16H2,(H,17,19)
InChIKeyZJZCLLMPBGXKIF-UHFFFAOYSA-N
MW275.27 g/mol
LogP1.58
Rot. Bonds5

About 2-[3-[amino(cyclopropyl)methyl]pyrrol-1-yl]-N-(2,2,2-trifluoroethyl)acetamide

2-[3-[amino(cyclopropyl)methyl]pyrrol-1-yl]-N-(2,2,2-trifluoroethyl)acetamide (PubChem CID 79104259) has the molecular formula C12H16F3N3O and a molecular weight of 275.27 g/mol. Its IUPAC name is 2-[3-[amino(cyclopropyl)methyl]pyrrol-1-yl]-N-(2,2,2-trifluoroethyl)acetamide.

Molecular Properties

Compound Name2-[3-[amino(cyclopropyl)methyl]pyrrol-1-yl]-N-(2,2,2-trifluoroethyl)acetamide
PubChem CID79104259
Molecular FormulaC12H16F3N3O
Molecular Weight275.27 g/mol
Exact Mass275.12
IUPAC Name2-[3-[amino(cyclopropyl)methyl]pyrrol-1-yl]-N-(2,2,2-trifluoroethyl)acetamide
SMILESNC(c1ccn(CC(=O)NCC(F)(F)F)c1)C1CC1
InChIInChI=1S/C12H16F3N3O/c13-12(14,15)7-17-10(19)6-18-4-3-9(5-18)11(16)8-1-2-8/h3-5,8,11H,1-2,6-7,16H2,(H,17,19)
InChIKeyZJZCLLMPBGXKIF-UHFFFAOYSA-N
XLogP1.58
TPSA60.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.27
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[amino(cyclopropyl)methyl]pyrrol-1-yl]-N-(2,2,2-trifluoroethyl)acetamide?
The IUPAC name of 2-[3-[amino(cyclopropyl)methyl]pyrrol-1-yl]-N-(2,2,2-trifluoroethyl)acetamide (CID 79104259) is 2-[3-[amino(cyclopropyl)methyl]pyrrol-1-yl]-N-(2,2,2-trifluoroethyl)acetamide.
What is the SMILES notation for 2-[3-[amino(cyclopropyl)methyl]pyrrol-1-yl]-N-(2,2,2-trifluoroethyl)acetamide?
The canonical SMILES for 2-[3-[amino(cyclopropyl)methyl]pyrrol-1-yl]-N-(2,2,2-trifluoroethyl)acetamide is NC(c1ccn(CC(=O)NCC(F)(F)F)c1)C1CC1.
What is the InChIKey of 2-[3-[amino(cyclopropyl)methyl]pyrrol-1-yl]-N-(2,2,2-trifluoroethyl)acetamide?
The InChIKey is ZJZCLLMPBGXKIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3N3O/c13-12(14,15)7-17-10(19)6-18-4-3-9(5-18)11(16)8-1-2-8/h3-5,8,11H,1-2,6-7,16H2,(H,17,19).
What are the key properties of 2-[3-[amino(cyclopropyl)methyl]pyrrol-1-yl]-N-(2,2,2-trifluoroethyl)acetamide?
2-[3-[amino(cyclopropyl)methyl]pyrrol-1-yl]-N-(2,2,2-trifluoroethyl)acetamide has a molecular weight of 275.27 g/mol, XLogP of 1.58, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[amino(cyclopropyl)methyl]pyrrol-1-yl]-N-(2,2,2-trifluoroethyl)acetamide is sourced from PubChem (CID 79104259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).