[4-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]piperidin-1-yl]-(2,5-dimethylpyrimidin-4-yl)methanone

C20H23F3N4O — CID 44591848

IUPAC[4-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]piperidin-1-yl]-(2,5-dimethylpyrimidin-4-yl)methanone
SMILESCc1ncc(C)c(C(=O)N2CCC([C@H](N)Cc3cc(F)c(F)cc3F)CC2)n1
InChIInChI=1S/C20H23F3N4O/c1-11-10-25-12(2)26-19(11)20(28)27-5-3-13(4-6-27)18(24)8-14-7-16(22)17(23)9-15(14)21/h7,9-10,13,18H,3-6,8,24H2,1-2H3/t18-/m1/s1
InChIKeyAOIBZBXINYLQJL-GOSISDBHSA-N
MW392.43 g/mol
LogP2.93
Rot. Bonds4

About [4-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]piperidin-1-yl]-(2,5-dimethylpyrimidin-4-yl)methanone

[4-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]piperidin-1-yl]-(2,5-dimethylpyrimidin-4-yl)methanone (PubChem CID 44591848) has the molecular formula C20H23F3N4O and a molecular weight of 392.43 g/mol. Its IUPAC name is [4-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]piperidin-1-yl]-(2,5-dimethylpyrimidin-4-yl)methanone.

Molecular Properties

Compound Name[4-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]piperidin-1-yl]-(2,5-dimethylpyrimidin-4-yl)methanone
PubChem CID44591848
Molecular FormulaC20H23F3N4O
Molecular Weight392.43 g/mol
Exact Mass392.18
IUPAC Name[4-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]piperidin-1-yl]-(2,5-dimethylpyrimidin-4-yl)methanone
SMILESCc1ncc(C)c(C(=O)N2CCC([C@H](N)Cc3cc(F)c(F)cc3F)CC2)n1
InChIInChI=1S/C20H23F3N4O/c1-11-10-25-12(2)26-19(11)20(28)27-5-3-13(4-6-27)18(24)8-14-7-16(22)17(23)9-15(14)21/h7,9-10,13,18H,3-6,8,24H2,1-2H3/t18-/m1/s1
InChIKeyAOIBZBXINYLQJL-GOSISDBHSA-N
XLogP2.93
TPSA72.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.43
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]piperidin-1-yl]-(2,5-dimethylpyrimidin-4-yl)methanone?
The IUPAC name of [4-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]piperidin-1-yl]-(2,5-dimethylpyrimidin-4-yl)methanone (CID 44591848) is [4-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]piperidin-1-yl]-(2,5-dimethylpyrimidin-4-yl)methanone.
What is the SMILES notation for [4-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]piperidin-1-yl]-(2,5-dimethylpyrimidin-4-yl)methanone?
The canonical SMILES for [4-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]piperidin-1-yl]-(2,5-dimethylpyrimidin-4-yl)methanone is Cc1ncc(C)c(C(=O)N2CCC([C@H](N)Cc3cc(F)c(F)cc3F)CC2)n1.
What is the InChIKey of [4-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]piperidin-1-yl]-(2,5-dimethylpyrimidin-4-yl)methanone?
The InChIKey is AOIBZBXINYLQJL-GOSISDBHSA-N. The full InChI is InChI=1S/C20H23F3N4O/c1-11-10-25-12(2)26-19(11)20(28)27-5-3-13(4-6-27)18(24)8-14-7-16(22)17(23)9-15(14)21/h7,9-10,13,18H,3-6,8,24H2,1-2H3/t18-/m1/s1.
What are the key properties of [4-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]piperidin-1-yl]-(2,5-dimethylpyrimidin-4-yl)methanone?
[4-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]piperidin-1-yl]-(2,5-dimethylpyrimidin-4-yl)methanone has a molecular weight of 392.43 g/mol, XLogP of 2.93, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]piperidin-1-yl]-(2,5-dimethylpyrimidin-4-yl)methanone is sourced from PubChem (CID 44591848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).