[3-(aminomethyl)pyrrolidin-1-yl]-[2-chloro-4-methyl-6-(trifluoromethyl)-3-pyridinyl]methanone

C13H15ClF3N3O — CID 168952615

IUPAC[3-(aminomethyl)pyrrolidin-1-yl]-[2-chloro-4-methyl-6-(trifluoromethyl)-3-pyridinyl]methanone
SMILESCc1cc(C(F)(F)F)nc(Cl)c1C(=O)N1CCC(CN)C1
InChIInChI=1S/C13H15ClF3N3O/c1-7-4-9(13(15,16)17)19-11(14)10(7)12(21)20-3-2-8(5-18)6-20/h4,8H,2-3,5-6,18H2,1H3
InChIKeyPPQGOFSXQHZONT-UHFFFAOYSA-N
MW321.73 g/mol
LogP2.48
Rot. Bonds2

About [3-(aminomethyl)pyrrolidin-1-yl]-[2-chloro-4-methyl-6-(trifluoromethyl)-3-pyridinyl]methanone

[3-(aminomethyl)pyrrolidin-1-yl]-[2-chloro-4-methyl-6-(trifluoromethyl)-3-pyridinyl]methanone (PubChem CID 168952615) has the molecular formula C13H15ClF3N3O and a molecular weight of 321.73 g/mol. Its IUPAC name is [3-(aminomethyl)pyrrolidin-1-yl]-[2-chloro-4-methyl-6-(trifluoromethyl)-3-pyridinyl]methanone.

Molecular Properties

Compound Name[3-(aminomethyl)pyrrolidin-1-yl]-[2-chloro-4-methyl-6-(trifluoromethyl)-3-pyridinyl]methanone
PubChem CID168952615
Molecular FormulaC13H15ClF3N3O
Molecular Weight321.73 g/mol
Exact Mass321.09
IUPAC Name[3-(aminomethyl)pyrrolidin-1-yl]-[2-chloro-4-methyl-6-(trifluoromethyl)-3-pyridinyl]methanone
SMILESCc1cc(C(F)(F)F)nc(Cl)c1C(=O)N1CCC(CN)C1
InChIInChI=1S/C13H15ClF3N3O/c1-7-4-9(13(15,16)17)19-11(14)10(7)12(21)20-3-2-8(5-18)6-20/h4,8H,2-3,5-6,18H2,1H3
InChIKeyPPQGOFSXQHZONT-UHFFFAOYSA-N
XLogP2.48
TPSA59.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.73
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-(aminomethyl)pyrrolidin-1-yl]-[2-chloro-4-methyl-6-(trifluoromethyl)-3-pyridinyl]methanone?
The IUPAC name of [3-(aminomethyl)pyrrolidin-1-yl]-[2-chloro-4-methyl-6-(trifluoromethyl)-3-pyridinyl]methanone (CID 168952615) is [3-(aminomethyl)pyrrolidin-1-yl]-[2-chloro-4-methyl-6-(trifluoromethyl)-3-pyridinyl]methanone.
What is the SMILES notation for [3-(aminomethyl)pyrrolidin-1-yl]-[2-chloro-4-methyl-6-(trifluoromethyl)-3-pyridinyl]methanone?
The canonical SMILES for [3-(aminomethyl)pyrrolidin-1-yl]-[2-chloro-4-methyl-6-(trifluoromethyl)-3-pyridinyl]methanone is Cc1cc(C(F)(F)F)nc(Cl)c1C(=O)N1CCC(CN)C1.
What is the InChIKey of [3-(aminomethyl)pyrrolidin-1-yl]-[2-chloro-4-methyl-6-(trifluoromethyl)-3-pyridinyl]methanone?
The InChIKey is PPQGOFSXQHZONT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClF3N3O/c1-7-4-9(13(15,16)17)19-11(14)10(7)12(21)20-3-2-8(5-18)6-20/h4,8H,2-3,5-6,18H2,1H3.
What are the key properties of [3-(aminomethyl)pyrrolidin-1-yl]-[2-chloro-4-methyl-6-(trifluoromethyl)-3-pyridinyl]methanone?
[3-(aminomethyl)pyrrolidin-1-yl]-[2-chloro-4-methyl-6-(trifluoromethyl)-3-pyridinyl]methanone has a molecular weight of 321.73 g/mol, XLogP of 2.48, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(aminomethyl)pyrrolidin-1-yl]-[2-chloro-4-methyl-6-(trifluoromethyl)-3-pyridinyl]methanone is sourced from PubChem (CID 168952615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).