(4-amino-2-methylpiperidin-1-yl)-(4,5-dichloro-1H-pyrrol-2-yl)methanone;2,2,2-trifluoroacetic acid

C13H16Cl2F3N3O3 — CID 166434810

IUPAC(4-amino-2-methylpiperidin-1-yl)-(4,5-dichloro-1H-pyrrol-2-yl)methanone;2,2,2-trifluoroacetic acid
SMILESCC1CC(N)CCN1C(=O)c1cc(Cl)c(Cl)[nH]1.O=C(O)C(F)(F)F
InChIInChI=1S/C11H15Cl2N3O.C2HF3O2/c1-6-4-7(14)2-3-16(6)11(17)9-5-8(12)10(13)15-9;3-2(4,5)1(6)7/h5-7,15H,2-4,14H2,1H3;(H,6,7)
InChIKeyFRHZFGXLPWOHKV-UHFFFAOYSA-N
MW390.19 g/mol
LogP2.91
Rot. Bonds1

About (4-amino-2-methylpiperidin-1-yl)-(4,5-dichloro-1H-pyrrol-2-yl)methanone;2,2,2-trifluoroacetic acid

(4-amino-2-methylpiperidin-1-yl)-(4,5-dichloro-1H-pyrrol-2-yl)methanone;2,2,2-trifluoroacetic acid (PubChem CID 166434810) has the molecular formula C13H16Cl2F3N3O3 and a molecular weight of 390.19 g/mol. Its IUPAC name is (4-amino-2-methylpiperidin-1-yl)-(4,5-dichloro-1H-pyrrol-2-yl)methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(4-amino-2-methylpiperidin-1-yl)-(4,5-dichloro-1H-pyrrol-2-yl)methanone;2,2,2-trifluoroacetic acid
PubChem CID166434810
Molecular FormulaC13H16Cl2F3N3O3
Molecular Weight390.19 g/mol
Exact Mass389.05
IUPAC Name(4-amino-2-methylpiperidin-1-yl)-(4,5-dichloro-1H-pyrrol-2-yl)methanone;2,2,2-trifluoroacetic acid
SMILESCC1CC(N)CCN1C(=O)c1cc(Cl)c(Cl)[nH]1.O=C(O)C(F)(F)F
InChIInChI=1S/C11H15Cl2N3O.C2HF3O2/c1-6-4-7(14)2-3-16(6)11(17)9-5-8(12)10(13)15-9;3-2(4,5)1(6)7/h5-7,15H,2-4,14H2,1H3;(H,6,7)
InChIKeyFRHZFGXLPWOHKV-UHFFFAOYSA-N
XLogP2.91
TPSA99.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.19
LogP ≤ 52.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4-amino-2-methylpiperidin-1-yl)-(4,5-dichloro-1H-pyrrol-2-yl)methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of (4-amino-2-methylpiperidin-1-yl)-(4,5-dichloro-1H-pyrrol-2-yl)methanone;2,2,2-trifluoroacetic acid (CID 166434810) is (4-amino-2-methylpiperidin-1-yl)-(4,5-dichloro-1H-pyrrol-2-yl)methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (4-amino-2-methylpiperidin-1-yl)-(4,5-dichloro-1H-pyrrol-2-yl)methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for (4-amino-2-methylpiperidin-1-yl)-(4,5-dichloro-1H-pyrrol-2-yl)methanone;2,2,2-trifluoroacetic acid is CC1CC(N)CCN1C(=O)c1cc(Cl)c(Cl)[nH]1.O=C(O)C(F)(F)F.
What is the InChIKey of (4-amino-2-methylpiperidin-1-yl)-(4,5-dichloro-1H-pyrrol-2-yl)methanone;2,2,2-trifluoroacetic acid?
The InChIKey is FRHZFGXLPWOHKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15Cl2N3O.C2HF3O2/c1-6-4-7(14)2-3-16(6)11(17)9-5-8(12)10(13)15-9;3-2(4,5)1(6)7/h5-7,15H,2-4,14H2,1H3;(H,6,7).
What are the key properties of (4-amino-2-methylpiperidin-1-yl)-(4,5-dichloro-1H-pyrrol-2-yl)methanone;2,2,2-trifluoroacetic acid?
(4-amino-2-methylpiperidin-1-yl)-(4,5-dichloro-1H-pyrrol-2-yl)methanone;2,2,2-trifluoroacetic acid has a molecular weight of 390.19 g/mol, XLogP of 2.91, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-2-methylpiperidin-1-yl)-(4,5-dichloro-1H-pyrrol-2-yl)methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 166434810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).