[3-(2-fluoroethoxy)-2-methoxyphenyl]-[1-[2-(4-nitrophenyl)ethyl]piperidin-4-yl]methanol

C23H29FN2O5 — CID 44582677

IUPAC[3-(2-fluoroethoxy)-2-methoxyphenyl]-[1-[2-(4-nitrophenyl)ethyl]piperidin-4-yl]methanol
SMILESCOc1c(OCCF)cccc1C(O)C1CCN(CCc2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C23H29FN2O5/c1-30-23-20(3-2-4-21(23)31-16-12-24)22(27)18-10-14-25(15-11-18)13-9-17-5-7-19(8-6-17)26(28)29/h2-8,18,22,27H,9-16H2,1H3
InChIKeyCFYAUZPZSBAQNA-UHFFFAOYSA-N
MW432.49 g/mol
LogP3.94
Rot. Bonds10

About [3-(2-fluoroethoxy)-2-methoxyphenyl]-[1-[2-(4-nitrophenyl)ethyl]piperidin-4-yl]methanol

[3-(2-fluoroethoxy)-2-methoxyphenyl]-[1-[2-(4-nitrophenyl)ethyl]piperidin-4-yl]methanol (PubChem CID 44582677) has the molecular formula C23H29FN2O5 and a molecular weight of 432.49 g/mol. Its IUPAC name is [3-(2-fluoroethoxy)-2-methoxyphenyl]-[1-[2-(4-nitrophenyl)ethyl]piperidin-4-yl]methanol.

Molecular Properties

Compound Name[3-(2-fluoroethoxy)-2-methoxyphenyl]-[1-[2-(4-nitrophenyl)ethyl]piperidin-4-yl]methanol
PubChem CID44582677
Molecular FormulaC23H29FN2O5
Molecular Weight432.49 g/mol
Exact Mass432.21
IUPAC Name[3-(2-fluoroethoxy)-2-methoxyphenyl]-[1-[2-(4-nitrophenyl)ethyl]piperidin-4-yl]methanol
SMILESCOc1c(OCCF)cccc1C(O)C1CCN(CCc2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C23H29FN2O5/c1-30-23-20(3-2-4-21(23)31-16-12-24)22(27)18-10-14-25(15-11-18)13-9-17-5-7-19(8-6-17)26(28)29/h2-8,18,22,27H,9-16H2,1H3
InChIKeyCFYAUZPZSBAQNA-UHFFFAOYSA-N
XLogP3.94
TPSA85.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.49
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[3-(2-fluoroethoxy)-2-methoxyphenyl]-[1-[2-(4-nitrophenyl)ethyl]piperidin-4-yl]methanone
CID 44582707
(R)-(2,3-dimethoxyphenyl)-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]methanol
CID 25242563
[3-(2-(18F)fluoroethoxy)-2-methoxyphenyl]-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]methanone
CID 42629841
2-[[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]-hydroxymethyl]-6-methoxybenzaldehyde
CID 59915472
[(S)-(2,3-dimethoxyphenyl)-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]methyl] butanoate
CID 11080742
1-[2-(4-nitrophenyl)ethyl]piperidine-4-carbonitrile
CID 48939342
N-methyl-1-[2-(4-nitrophenyl)ethyl]piperidin-4-amine
CID 119923248
1-[4-[(2,3-dimethoxyphenyl)-hydroxymethyl]piperidin-1-yl]-2-(4-fluorophenyl)(111C)ethanone
CID 11760841
1-[2-(4-nitrophenyl)ethoxy]-2-propan-2-ylbenzene
CID 64764022
1-[2-(4-nitrophenyl)ethyl]piperidin-4-amine;hydrochloride
CID 119907439
(R)-(2,3-dimethoxyphenyl)-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]methanol;N-methyl-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine
CID 11534868
1-[2-(4-nitrophenyl)ethyl]pyrrolidine
CID 10536901

Frequently Asked Questions

What is the IUPAC name of [3-(2-fluoroethoxy)-2-methoxyphenyl]-[1-[2-(4-nitrophenyl)ethyl]piperidin-4-yl]methanol?
The IUPAC name of [3-(2-fluoroethoxy)-2-methoxyphenyl]-[1-[2-(4-nitrophenyl)ethyl]piperidin-4-yl]methanol (CID 44582677) is [3-(2-fluoroethoxy)-2-methoxyphenyl]-[1-[2-(4-nitrophenyl)ethyl]piperidin-4-yl]methanol.
What is the SMILES notation for [3-(2-fluoroethoxy)-2-methoxyphenyl]-[1-[2-(4-nitrophenyl)ethyl]piperidin-4-yl]methanol?
The canonical SMILES for [3-(2-fluoroethoxy)-2-methoxyphenyl]-[1-[2-(4-nitrophenyl)ethyl]piperidin-4-yl]methanol is COc1c(OCCF)cccc1C(O)C1CCN(CCc2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of [3-(2-fluoroethoxy)-2-methoxyphenyl]-[1-[2-(4-nitrophenyl)ethyl]piperidin-4-yl]methanol?
The InChIKey is CFYAUZPZSBAQNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29FN2O5/c1-30-23-20(3-2-4-21(23)31-16-12-24)22(27)18-10-14-25(15-11-18)13-9-17-5-7-19(8-6-17)26(28)29/h2-8,18,22,27H,9-16H2,1H3.
What are the key properties of [3-(2-fluoroethoxy)-2-methoxyphenyl]-[1-[2-(4-nitrophenyl)ethyl]piperidin-4-yl]methanol?
[3-(2-fluoroethoxy)-2-methoxyphenyl]-[1-[2-(4-nitrophenyl)ethyl]piperidin-4-yl]methanol has a molecular weight of 432.49 g/mol, XLogP of 3.94, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-fluoroethoxy)-2-methoxyphenyl]-[1-[2-(4-nitrophenyl)ethyl]piperidin-4-yl]methanol is sourced from PubChem (CID 44582677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).