(3-chloro-4-fluorophenyl)-[3-methyl-3-[(2-pyridin-2-yloxyethylamino)methyl]pyrrolidin-1-yl]methanone

C20H23ClFN3O2 — CID 169105633

IUPAC(3-chloro-4-fluorophenyl)-[3-methyl-3-[(2-pyridin-2-yloxyethylamino)methyl]pyrrolidin-1-yl]methanone
SMILESCC1(CNCCOc2ccccn2)CCN(C(=O)c2ccc(F)c(Cl)c2)C1
InChIInChI=1S/C20H23ClFN3O2/c1-20(13-23-9-11-27-18-4-2-3-8-24-18)7-10-25(14-20)19(26)15-5-6-17(22)16(21)12-15/h2-6,8,12,23H,7,9-11,13-14H2,1H3
InChIKeyKNAXGYQXDOGIAV-UHFFFAOYSA-N
MW391.87 g/mol
LogP3.39
Rot. Bonds7

About (3-chloro-4-fluorophenyl)-[3-methyl-3-[(2-pyridin-2-yloxyethylamino)methyl]pyrrolidin-1-yl]methanone

(3-chloro-4-fluorophenyl)-[3-methyl-3-[(2-pyridin-2-yloxyethylamino)methyl]pyrrolidin-1-yl]methanone (PubChem CID 169105633) has the molecular formula C20H23ClFN3O2 and a molecular weight of 391.87 g/mol. Its IUPAC name is (3-chloro-4-fluorophenyl)-[3-methyl-3-[(2-pyridin-2-yloxyethylamino)methyl]pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(3-chloro-4-fluorophenyl)-[3-methyl-3-[(2-pyridin-2-yloxyethylamino)methyl]pyrrolidin-1-yl]methanone
PubChem CID169105633
Molecular FormulaC20H23ClFN3O2
Molecular Weight391.87 g/mol
Exact Mass391.15
IUPAC Name(3-chloro-4-fluorophenyl)-[3-methyl-3-[(2-pyridin-2-yloxyethylamino)methyl]pyrrolidin-1-yl]methanone
SMILESCC1(CNCCOc2ccccn2)CCN(C(=O)c2ccc(F)c(Cl)c2)C1
InChIInChI=1S/C20H23ClFN3O2/c1-20(13-23-9-11-27-18-4-2-3-8-24-18)7-10-25(14-20)19(26)15-5-6-17(22)16(21)12-15/h2-6,8,12,23H,7,9-11,13-14H2,1H3
InChIKeyKNAXGYQXDOGIAV-UHFFFAOYSA-N
XLogP3.39
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.87
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3-chloro-4-fluorophenyl)-[3-methyl-3-[(2-pyridin-2-yloxyethylamino)methyl]pyrrolidin-1-yl]methanone?
The IUPAC name of (3-chloro-4-fluorophenyl)-[3-methyl-3-[(2-pyridin-2-yloxyethylamino)methyl]pyrrolidin-1-yl]methanone (CID 169105633) is (3-chloro-4-fluorophenyl)-[3-methyl-3-[(2-pyridin-2-yloxyethylamino)methyl]pyrrolidin-1-yl]methanone.
What is the SMILES notation for (3-chloro-4-fluorophenyl)-[3-methyl-3-[(2-pyridin-2-yloxyethylamino)methyl]pyrrolidin-1-yl]methanone?
The canonical SMILES for (3-chloro-4-fluorophenyl)-[3-methyl-3-[(2-pyridin-2-yloxyethylamino)methyl]pyrrolidin-1-yl]methanone is CC1(CNCCOc2ccccn2)CCN(C(=O)c2ccc(F)c(Cl)c2)C1.
What is the InChIKey of (3-chloro-4-fluorophenyl)-[3-methyl-3-[(2-pyridin-2-yloxyethylamino)methyl]pyrrolidin-1-yl]methanone?
The InChIKey is KNAXGYQXDOGIAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClFN3O2/c1-20(13-23-9-11-27-18-4-2-3-8-24-18)7-10-25(14-20)19(26)15-5-6-17(22)16(21)12-15/h2-6,8,12,23H,7,9-11,13-14H2,1H3.
What are the key properties of (3-chloro-4-fluorophenyl)-[3-methyl-3-[(2-pyridin-2-yloxyethylamino)methyl]pyrrolidin-1-yl]methanone?
(3-chloro-4-fluorophenyl)-[3-methyl-3-[(2-pyridin-2-yloxyethylamino)methyl]pyrrolidin-1-yl]methanone has a molecular weight of 391.87 g/mol, XLogP of 3.39, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-4-fluorophenyl)-[3-methyl-3-[(2-pyridin-2-yloxyethylamino)methyl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 169105633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).