2-[3-[(propan-2-ylamino)methyl]pyrrol-1-yl]-N-(2,2,2-trifluoroethyl)acetamide

C12H18F3N3O — CID 66405959

IUPAC2-[3-[(propan-2-ylamino)methyl]pyrrol-1-yl]-N-(2,2,2-trifluoroethyl)acetamide
SMILESCC(C)NCc1ccn(CC(=O)NCC(F)(F)F)c1
InChIInChI=1S/C12H18F3N3O/c1-9(2)16-5-10-3-4-18(6-10)7-11(19)17-8-12(13,14)15/h3-4,6,9,16H,5,7-8H2,1-2H3,(H,17,19)
InChIKeyUTFIWDPRSLSDKN-UHFFFAOYSA-N
MW277.29 g/mol
LogP1.66
Rot. Bonds6

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

2-[3-[(propan-2-ylamino)methyl]pyrrol-1-yl]-N-(2,2,2-trifluoroethyl)acetamide (PubChem CID 66405959) has the molecular formula C12H18F3N3O and a molecular weight of 277.29 g/mol. Its IUPAC name is 2-[3-[(propan-2-ylamino)methyl]pyrrol-1-yl]-N-(2,2,2-trifluoroethyl)acetamide.

Molecular Properties

Compound Name2-[3-[(propan-2-ylamino)methyl]pyrrol-1-yl]-N-(2,2,2-trifluoroethyl)acetamide
PubChem CID66405959
Molecular FormulaC12H18F3N3O
Molecular Weight277.29 g/mol
Exact Mass277.14
IUPAC Name2-[3-[(propan-2-ylamino)methyl]pyrrol-1-yl]-N-(2,2,2-trifluoroethyl)acetamide
SMILESCC(C)NCc1ccn(CC(=O)NCC(F)(F)F)c1
InChIInChI=1S/C12H18F3N3O/c1-9(2)16-5-10-3-4-18(6-10)7-11(19)17-8-12(13,14)15/h3-4,6,9,16H,5,7-8H2,1-2H3,(H,17,19)
InChIKeyUTFIWDPRSLSDKN-UHFFFAOYSA-N
XLogP1.66
TPSA46.06 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.29
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(propan-2-ylamino)methyl]pyrrol-1-yl]-N-(2,2,2-trifluoroethyl)acetamide?
The IUPAC name of 2-[3-[(propan-2-ylamino)methyl]pyrrol-1-yl]-N-(2,2,2-trifluoroethyl)acetamide (CID 66405959) is 2-[3-[(propan-2-ylamino)methyl]pyrrol-1-yl]-N-(2,2,2-trifluoroethyl)acetamide.
What is the SMILES notation for 2-[3-[(propan-2-ylamino)methyl]pyrrol-1-yl]-N-(2,2,2-trifluoroethyl)acetamide?
The canonical SMILES for 2-[3-[(propan-2-ylamino)methyl]pyrrol-1-yl]-N-(2,2,2-trifluoroethyl)acetamide is CC(C)NCc1ccn(CC(=O)NCC(F)(F)F)c1.
What is the InChIKey of 2-[3-[(propan-2-ylamino)methyl]pyrrol-1-yl]-N-(2,2,2-trifluoroethyl)acetamide?
The InChIKey is UTFIWDPRSLSDKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3N3O/c1-9(2)16-5-10-3-4-18(6-10)7-11(19)17-8-12(13,14)15/h3-4,6,9,16H,5,7-8H2,1-2H3,(H,17,19).
What are the key properties of 2-[3-[(propan-2-ylamino)methyl]pyrrol-1-yl]-N-(2,2,2-trifluoroethyl)acetamide?
2-[3-[(propan-2-ylamino)methyl]pyrrol-1-yl]-N-(2,2,2-trifluoroethyl)acetamide has a molecular weight of 277.29 g/mol, XLogP of 1.66, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(propan-2-ylamino)methyl]pyrrol-1-yl]-N-(2,2,2-trifluoroethyl)acetamide is sourced from PubChem (CID 66405959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).