2-(dimethylamino)-2-(3-fluorophenyl)-1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]ethanone

C20H28FN3O2 — CID 70716186

IUPAC2-(dimethylamino)-2-(3-fluorophenyl)-1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]ethanone
SMILESCN(C)C(C(=O)N1CCC(C(=O)N2CCCC2)CC1)c1cccc(F)c1
InChIInChI=1S/C20H28FN3O2/c1-22(2)18(16-6-5-7-17(21)14-16)20(26)24-12-8-15(9-13-24)19(25)23-10-3-4-11-23/h5-7,14-15,18H,3-4,8-13H2,1-2H3
InChIKeyNTTDUYCMDRFGLC-UHFFFAOYSA-N
MW361.46 g/mol
LogP2.29
Rot. Bonds4

About 2-(dimethylamino)-2-(3-fluorophenyl)-1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]ethanone

2-(dimethylamino)-2-(3-fluorophenyl)-1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]ethanone (PubChem CID 70716186) has the molecular formula C20H28FN3O2 and a molecular weight of 361.46 g/mol. Its IUPAC name is 2-(dimethylamino)-2-(3-fluorophenyl)-1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(dimethylamino)-2-(3-fluorophenyl)-1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]ethanone
PubChem CID70716186
Molecular FormulaC20H28FN3O2
Molecular Weight361.46 g/mol
Exact Mass361.22
IUPAC Name2-(dimethylamino)-2-(3-fluorophenyl)-1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]ethanone
SMILESCN(C)C(C(=O)N1CCC(C(=O)N2CCCC2)CC1)c1cccc(F)c1
InChIInChI=1S/C20H28FN3O2/c1-22(2)18(16-6-5-7-17(21)14-16)20(26)24-12-8-15(9-13-24)19(25)23-10-3-4-11-23/h5-7,14-15,18H,3-4,8-13H2,1-2H3
InChIKeyNTTDUYCMDRFGLC-UHFFFAOYSA-N
XLogP2.29
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.46
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)-2-(3-fluorophenyl)-1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]ethanone?
The IUPAC name of 2-(dimethylamino)-2-(3-fluorophenyl)-1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]ethanone (CID 70716186) is 2-(dimethylamino)-2-(3-fluorophenyl)-1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]ethanone.
What is the SMILES notation for 2-(dimethylamino)-2-(3-fluorophenyl)-1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]ethanone?
The canonical SMILES for 2-(dimethylamino)-2-(3-fluorophenyl)-1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]ethanone is CN(C)C(C(=O)N1CCC(C(=O)N2CCCC2)CC1)c1cccc(F)c1.
What is the InChIKey of 2-(dimethylamino)-2-(3-fluorophenyl)-1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]ethanone?
The InChIKey is NTTDUYCMDRFGLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28FN3O2/c1-22(2)18(16-6-5-7-17(21)14-16)20(26)24-12-8-15(9-13-24)19(25)23-10-3-4-11-23/h5-7,14-15,18H,3-4,8-13H2,1-2H3.
What are the key properties of 2-(dimethylamino)-2-(3-fluorophenyl)-1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]ethanone?
2-(dimethylamino)-2-(3-fluorophenyl)-1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]ethanone has a molecular weight of 361.46 g/mol, XLogP of 2.29, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)-2-(3-fluorophenyl)-1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]ethanone is sourced from PubChem (CID 70716186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).