(3-chloro-4-fluorophenyl)-[4-fluoro-4-[[2-(3-fluorophenoxy)ethylamino]methyl]piperidin-1-yl]methanone

C21H22ClF3N2O2 — CID 138692460

IUPAC(3-chloro-4-fluorophenyl)-[4-fluoro-4-[[2-(3-fluorophenoxy)ethylamino]methyl]piperidin-1-yl]methanone
SMILESO=C(c1ccc(F)c(Cl)c1)N1CCC(F)(CNCCOc2cccc(F)c2)CC1
InChIInChI=1S/C21H22ClF3N2O2/c22-18-12-15(4-5-19(18)24)20(28)27-9-6-21(25,7-10-27)14-26-8-11-29-17-3-1-2-16(23)13-17/h1-5,12-13,26H,6-11,14H2
InChIKeyNFYQCOMGMFYPLZ-UHFFFAOYSA-N
MW426.87 g/mol
LogP4.23
Rot. Bonds7

About (3-chloro-4-fluorophenyl)-[4-fluoro-4-[[2-(3-fluorophenoxy)ethylamino]methyl]piperidin-1-yl]methanone

(3-chloro-4-fluorophenyl)-[4-fluoro-4-[[2-(3-fluorophenoxy)ethylamino]methyl]piperidin-1-yl]methanone (PubChem CID 138692460) has the molecular formula C21H22ClF3N2O2 and a molecular weight of 426.87 g/mol. Its IUPAC name is (3-chloro-4-fluorophenyl)-[4-fluoro-4-[[2-(3-fluorophenoxy)ethylamino]methyl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(3-chloro-4-fluorophenyl)-[4-fluoro-4-[[2-(3-fluorophenoxy)ethylamino]methyl]piperidin-1-yl]methanone
PubChem CID138692460
Molecular FormulaC21H22ClF3N2O2
Molecular Weight426.87 g/mol
Exact Mass426.13
IUPAC Name(3-chloro-4-fluorophenyl)-[4-fluoro-4-[[2-(3-fluorophenoxy)ethylamino]methyl]piperidin-1-yl]methanone
SMILESO=C(c1ccc(F)c(Cl)c1)N1CCC(F)(CNCCOc2cccc(F)c2)CC1
InChIInChI=1S/C21H22ClF3N2O2/c22-18-12-15(4-5-19(18)24)20(28)27-9-6-21(25,7-10-27)14-26-8-11-29-17-3-1-2-16(23)13-17/h1-5,12-13,26H,6-11,14H2
InChIKeyNFYQCOMGMFYPLZ-UHFFFAOYSA-N
XLogP4.23
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.87
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(2R)-3-[4-(4-chloro-2-methylphenoxy)piperidin-1-yl]-2-hydroxypropyl]-8-fluoro-1-oxo-2H-isoquinoline-4-carboxamide
CID 59295968
(3,4-Dichlorophenyl)-[4-fluoro-4-[[2-(3-fluorophenoxy)ethylamino]methyl]piperidin-1-yl]methanone
CID 132247302
2-[2-[[1-(3-Chloro-4-fluorobenzoyl)-4-fluoropiperidin-4-yl]methylamino]ethoxy]benzamide
CID 132247303
(3,4-Dichlorophenyl)-[4-fluoro-4-[(2-phenoxyethylamino)methyl]piperidin-1-yl]methanone
CID 132247305
3-[2-[[1-(3-Chloro-4-fluorobenzoyl)-4-fluoropiperidin-4-yl]methylamino]ethoxy]benzamide
CID 132247308
(3-Chloro-4-fluorophenyl)-[4-fluoro-4-[[2-[3-(trifluoromethyl)phenoxy]ethylamino]methyl]piperidin-1-yl]methanone
CID 132247309
[4-[[2-(3-Chlorophenoxy)ethylamino]methyl]-4-fluoropiperidin-1-yl]-(3,4-dichlorophenyl)methanone
CID 132247310
(3-Chloro-4-fluorophenyl)-[4-[[2-[3-(dimethylamino)phenoxy]ethylamino]methyl]-4-fluoropiperidin-1-yl]methanone
CID 132247311
N-[3-[2-[[1-(3-chloro-4-fluorobenzoyl)-4-fluoropiperidin-4-yl]methylamino]ethoxy]phenyl]acetamide
CID 132247312
(3-Chloro-4-fluorophenyl)-[4-fluoro-4-[[2-(2-methoxyphenoxy)ethylamino]methyl]piperidin-1-yl]methanone
CID 132256714
(3-Chloro-4-fluorophenyl)-[4-[[2-(3-chlorophenoxy)ethylamino]methyl]-4-fluoropiperidin-1-yl]methanone
CID 132256730
(3-Chloro-4-fluorophenyl)-[4-fluoro-4-[(2-phenoxyethylamino)methyl]piperidin-1-yl]methanone
CID 132256734

Frequently Asked Questions

What is the IUPAC name of (3-chloro-4-fluorophenyl)-[4-fluoro-4-[[2-(3-fluorophenoxy)ethylamino]methyl]piperidin-1-yl]methanone?
The IUPAC name of (3-chloro-4-fluorophenyl)-[4-fluoro-4-[[2-(3-fluorophenoxy)ethylamino]methyl]piperidin-1-yl]methanone (CID 138692460) is (3-chloro-4-fluorophenyl)-[4-fluoro-4-[[2-(3-fluorophenoxy)ethylamino]methyl]piperidin-1-yl]methanone.
What is the SMILES notation for (3-chloro-4-fluorophenyl)-[4-fluoro-4-[[2-(3-fluorophenoxy)ethylamino]methyl]piperidin-1-yl]methanone?
The canonical SMILES for (3-chloro-4-fluorophenyl)-[4-fluoro-4-[[2-(3-fluorophenoxy)ethylamino]methyl]piperidin-1-yl]methanone is O=C(c1ccc(F)c(Cl)c1)N1CCC(F)(CNCCOc2cccc(F)c2)CC1.
What is the InChIKey of (3-chloro-4-fluorophenyl)-[4-fluoro-4-[[2-(3-fluorophenoxy)ethylamino]methyl]piperidin-1-yl]methanone?
The InChIKey is NFYQCOMGMFYPLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClF3N2O2/c22-18-12-15(4-5-19(18)24)20(28)27-9-6-21(25,7-10-27)14-26-8-11-29-17-3-1-2-16(23)13-17/h1-5,12-13,26H,6-11,14H2.
What are the key properties of (3-chloro-4-fluorophenyl)-[4-fluoro-4-[[2-(3-fluorophenoxy)ethylamino]methyl]piperidin-1-yl]methanone?
(3-chloro-4-fluorophenyl)-[4-fluoro-4-[[2-(3-fluorophenoxy)ethylamino]methyl]piperidin-1-yl]methanone has a molecular weight of 426.87 g/mol, XLogP of 4.23, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-4-fluorophenyl)-[4-fluoro-4-[[2-(3-fluorophenoxy)ethylamino]methyl]piperidin-1-yl]methanone is sourced from PubChem (CID 138692460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).