[5-(aminomethyl)-2-methylpiperidin-1-yl]-[1-(2,2,2-trifluoroethyl)pyrrol-2-yl]methanone

C14H20F3N3O — CID 114610349

IUPAC[5-(aminomethyl)-2-methylpiperidin-1-yl]-[1-(2,2,2-trifluoroethyl)pyrrol-2-yl]methanone
SMILESCC1CCC(CN)CN1C(=O)c1cccn1CC(F)(F)F
InChIInChI=1S/C14H20F3N3O/c1-10-4-5-11(7-18)8-20(10)13(21)12-3-2-6-19(12)9-14(15,16)17/h2-3,6,10-11H,4-5,7-9,18H2,1H3
InChIKeyMMJWAWHKLYMBIR-UHFFFAOYSA-N
MW303.33 g/mol
LogP2.25
Rot. Bonds3

About [5-(aminomethyl)-2-methylpiperidin-1-yl]-[1-(2,2,2-trifluoroethyl)pyrrol-2-yl]methanone

[5-(aminomethyl)-2-methylpiperidin-1-yl]-[1-(2,2,2-trifluoroethyl)pyrrol-2-yl]methanone (PubChem CID 114610349) has the molecular formula C14H20F3N3O and a molecular weight of 303.33 g/mol. Its IUPAC name is [5-(aminomethyl)-2-methylpiperidin-1-yl]-[1-(2,2,2-trifluoroethyl)pyrrol-2-yl]methanone.

Molecular Properties

Compound Name[5-(aminomethyl)-2-methylpiperidin-1-yl]-[1-(2,2,2-trifluoroethyl)pyrrol-2-yl]methanone
PubChem CID114610349
Molecular FormulaC14H20F3N3O
Molecular Weight303.33 g/mol
Exact Mass303.16
IUPAC Name[5-(aminomethyl)-2-methylpiperidin-1-yl]-[1-(2,2,2-trifluoroethyl)pyrrol-2-yl]methanone
SMILESCC1CCC(CN)CN1C(=O)c1cccn1CC(F)(F)F
InChIInChI=1S/C14H20F3N3O/c1-10-4-5-11(7-18)8-20(10)13(21)12-3-2-6-19(12)9-14(15,16)17/h2-3,6,10-11H,4-5,7-9,18H2,1H3
InChIKeyMMJWAWHKLYMBIR-UHFFFAOYSA-N
XLogP2.25
TPSA51.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.33
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [5-(aminomethyl)-2-methylpiperidin-1-yl]-[1-(2,2,2-trifluoroethyl)pyrrol-2-yl]methanone?
The IUPAC name of [5-(aminomethyl)-2-methylpiperidin-1-yl]-[1-(2,2,2-trifluoroethyl)pyrrol-2-yl]methanone (CID 114610349) is [5-(aminomethyl)-2-methylpiperidin-1-yl]-[1-(2,2,2-trifluoroethyl)pyrrol-2-yl]methanone.
What is the SMILES notation for [5-(aminomethyl)-2-methylpiperidin-1-yl]-[1-(2,2,2-trifluoroethyl)pyrrol-2-yl]methanone?
The canonical SMILES for [5-(aminomethyl)-2-methylpiperidin-1-yl]-[1-(2,2,2-trifluoroethyl)pyrrol-2-yl]methanone is CC1CCC(CN)CN1C(=O)c1cccn1CC(F)(F)F.
What is the InChIKey of [5-(aminomethyl)-2-methylpiperidin-1-yl]-[1-(2,2,2-trifluoroethyl)pyrrol-2-yl]methanone?
The InChIKey is MMJWAWHKLYMBIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F3N3O/c1-10-4-5-11(7-18)8-20(10)13(21)12-3-2-6-19(12)9-14(15,16)17/h2-3,6,10-11H,4-5,7-9,18H2,1H3.
What are the key properties of [5-(aminomethyl)-2-methylpiperidin-1-yl]-[1-(2,2,2-trifluoroethyl)pyrrol-2-yl]methanone?
[5-(aminomethyl)-2-methylpiperidin-1-yl]-[1-(2,2,2-trifluoroethyl)pyrrol-2-yl]methanone has a molecular weight of 303.33 g/mol, XLogP of 2.25, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(aminomethyl)-2-methylpiperidin-1-yl]-[1-(2,2,2-trifluoroethyl)pyrrol-2-yl]methanone is sourced from PubChem (CID 114610349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).