[1-(4-ethylphenyl)-2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl] methyl carbonate;(4-fluorophenyl)-piperidin-4-ylmethanone

C36H42F2N2O5 — CID 160879355

IUPAC[1-(4-ethylphenyl)-2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl] methyl carbonate;(4-fluorophenyl)-piperidin-4-ylmethanone
SMILESCCc1ccc(C(CN2CCC(C(=O)c3ccc(F)cc3)CC2)OC(=O)OC)cc1.O=C(c1ccc(F)cc1)C1CCNCC1
InChIInChI=1S/C24H28FNO4.C12H14FNO/c1-3-17-4-6-18(7-5-17)22(30-24(28)29-2)16-26-14-12-20(13-15-26)23(27)19-8-10-21(25)11-9-19;13-11-3-1-9(2-4-11)12(15)10-5-7-14-8-6-10/h4-11,20,22H,3,12-16H2,1-2H3;1-4,10,14H,5-8H2
InChIKeySMVGJSVLPAAUGS-UHFFFAOYSA-N
MW620.74 g/mol
LogP6.82
Rot. Bonds9

About [1-(4-ethylphenyl)-2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl] methyl carbonate;(4-fluorophenyl)-piperidin-4-ylmethanone

[1-(4-ethylphenyl)-2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl] methyl carbonate;(4-fluorophenyl)-piperidin-4-ylmethanone (PubChem CID 160879355) has the molecular formula C36H42F2N2O5 and a molecular weight of 620.74 g/mol. Its IUPAC name is [1-(4-ethylphenyl)-2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl] methyl carbonate;(4-fluorophenyl)-piperidin-4-ylmethanone.

Molecular Properties

Compound Name[1-(4-ethylphenyl)-2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl] methyl carbonate;(4-fluorophenyl)-piperidin-4-ylmethanone
PubChem CID160879355
Molecular FormulaC36H42F2N2O5
Molecular Weight620.74 g/mol
Exact Mass620.31
IUPAC Name[1-(4-ethylphenyl)-2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl] methyl carbonate;(4-fluorophenyl)-piperidin-4-ylmethanone
SMILESCCc1ccc(C(CN2CCC(C(=O)c3ccc(F)cc3)CC2)OC(=O)OC)cc1.O=C(c1ccc(F)cc1)C1CCNCC1
InChIInChI=1S/C24H28FNO4.C12H14FNO/c1-3-17-4-6-18(7-5-17)22(30-24(28)29-2)16-26-14-12-20(13-15-26)23(27)19-8-10-21(25)11-9-19;13-11-3-1-9(2-4-11)12(15)10-5-7-14-8-6-10/h4-11,20,22H,3,12-16H2,1-2H3;1-4,10,14H,5-8H2
InChIKeySMVGJSVLPAAUGS-UHFFFAOYSA-N
XLogP6.82
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.74
LogP ≤ 56.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [1-(4-ethylphenyl)-2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl] methyl carbonate;(4-fluorophenyl)-piperidin-4-ylmethanone with MolForge

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Related Compounds

(4-fluorophenyl)-[1-[2-methoxy-2-(4-methylphenyl)ethyl]piperidin-4-yl]methanone
CID 23515444
[1-[2-(4-chlorophenyl)-2-methoxyethyl]piperidin-4-yl]-(4-fluorophenyl)methanone
CID 23503572
(3,4-dimethoxyphenyl)-[1-[2-(4-fluorophenyl)-2-hydroxyethyl]piperidin-4-yl]methanone
CID 19811877
(4-fluorophenyl)-[1-(piperidin-4-ylmethyl)piperidin-4-yl]methanone;hydrochloride
CID 120847748
(4-fluorophenyl)-(1-propylpiperidin-4-yl)methanone
CID 21322169
[1-[2-(3,4-dimethoxyphenyl)ethyl]piperidin-4-yl]-(4-fluorophenyl)methanone
CID 14551556
tert-butyl N-[(2R)-1-[4-(4-fluorobenzoyl)piperidin-1-yl]-3-pyridin-3-ylpropan-2-yl]carbamate;(4-fluorophenyl)-piperidin-4-ylmethanone
CID 159713845
[1-(4-chlorophenyl)-2-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]ethyl] undecanoate
CID 15391630
[(2R)-1-[4-(4-fluorobenzoyl)piperidin-1-yl]-3-phenylpropan-2-yl]carbamic acid
CID 139979598
[1-[(2R)-2-hydroxybutyl]piperidin-4-yl]-phenylmethanone
CID 111487256
[1-(4-fluorophenyl)-2-[4-[(4-methoxyphenyl)methylcarbamoyl-methylamino]piperidin-1-yl]ethyl] 2,2,2-trifluoroacetate
CID 175555404
[1-[3-(4-fluorophenoxy)propyl]piperidin-4-yl]-(4-fluorophenyl)methanone
CID 14968317

Frequently Asked Questions

What is the IUPAC name of [1-(4-ethylphenyl)-2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl] methyl carbonate;(4-fluorophenyl)-piperidin-4-ylmethanone?
The IUPAC name of [1-(4-ethylphenyl)-2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl] methyl carbonate;(4-fluorophenyl)-piperidin-4-ylmethanone (CID 160879355) is [1-(4-ethylphenyl)-2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl] methyl carbonate;(4-fluorophenyl)-piperidin-4-ylmethanone.
What is the SMILES notation for [1-(4-ethylphenyl)-2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl] methyl carbonate;(4-fluorophenyl)-piperidin-4-ylmethanone?
The canonical SMILES for [1-(4-ethylphenyl)-2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl] methyl carbonate;(4-fluorophenyl)-piperidin-4-ylmethanone is CCc1ccc(C(CN2CCC(C(=O)c3ccc(F)cc3)CC2)OC(=O)OC)cc1.O=C(c1ccc(F)cc1)C1CCNCC1.
What is the InChIKey of [1-(4-ethylphenyl)-2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl] methyl carbonate;(4-fluorophenyl)-piperidin-4-ylmethanone?
The InChIKey is SMVGJSVLPAAUGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FNO4.C12H14FNO/c1-3-17-4-6-18(7-5-17)22(30-24(28)29-2)16-26-14-12-20(13-15-26)23(27)19-8-10-21(25)11-9-19;13-11-3-1-9(2-4-11)12(15)10-5-7-14-8-6-10/h4-11,20,22H,3,12-16H2,1-2H3;1-4,10,14H,5-8H2.
What are the key properties of [1-(4-ethylphenyl)-2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl] methyl carbonate;(4-fluorophenyl)-piperidin-4-ylmethanone?
[1-(4-ethylphenyl)-2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl] methyl carbonate;(4-fluorophenyl)-piperidin-4-ylmethanone has a molecular weight of 620.74 g/mol, XLogP of 6.82, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-ethylphenyl)-2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl] methyl carbonate;(4-fluorophenyl)-piperidin-4-ylmethanone is sourced from PubChem (CID 160879355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).