4-[4-[(4-chlorophenyl)methyl]-4-hydroxypiperidin-1-yl]-1-(4-fluoro-2-nitrophenyl)butan-1-one

C22H24ClFN2O4 — CID 70620740

IUPAC4-[4-[(4-chlorophenyl)methyl]-4-hydroxypiperidin-1-yl]-1-(4-fluoro-2-nitrophenyl)butan-1-one
SMILESO=C(CCCN1CCC(O)(Cc2ccc(Cl)cc2)CC1)c1ccc(F)cc1[N+](=O)[O-]
InChIInChI=1S/C22H24ClFN2O4/c23-17-5-3-16(4-6-17)15-22(28)9-12-25(13-10-22)11-1-2-21(27)19-8-7-18(24)14-20(19)26(29)30/h3-8,14,28H,1-2,9-13,15H2
InChIKeyYUCIDEQSMHWEQM-UHFFFAOYSA-N
MW434.90 g/mol
LogP4.42
Rot. Bonds8

About 4-[4-[(4-chlorophenyl)methyl]-4-hydroxypiperidin-1-yl]-1-(4-fluoro-2-nitrophenyl)butan-1-one

4-[4-[(4-chlorophenyl)methyl]-4-hydroxypiperidin-1-yl]-1-(4-fluoro-2-nitrophenyl)butan-1-one (PubChem CID 70620740) has the molecular formula C22H24ClFN2O4 and a molecular weight of 434.90 g/mol. Its IUPAC name is 4-[4-[(4-chlorophenyl)methyl]-4-hydroxypiperidin-1-yl]-1-(4-fluoro-2-nitrophenyl)butan-1-one.

Molecular Properties

Compound Name4-[4-[(4-chlorophenyl)methyl]-4-hydroxypiperidin-1-yl]-1-(4-fluoro-2-nitrophenyl)butan-1-one
PubChem CID70620740
Molecular FormulaC22H24ClFN2O4
Molecular Weight434.90 g/mol
Exact Mass434.14
IUPAC Name4-[4-[(4-chlorophenyl)methyl]-4-hydroxypiperidin-1-yl]-1-(4-fluoro-2-nitrophenyl)butan-1-one
SMILESO=C(CCCN1CCC(O)(Cc2ccc(Cl)cc2)CC1)c1ccc(F)cc1[N+](=O)[O-]
InChIInChI=1S/C22H24ClFN2O4/c23-17-5-3-16(4-6-17)15-22(28)9-12-25(13-10-22)11-1-2-21(27)19-8-7-18(24)14-20(19)26(29)30/h3-8,14,28H,1-2,9-13,15H2
InChIKeyYUCIDEQSMHWEQM-UHFFFAOYSA-N
XLogP4.42
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.90
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

4-bromo-1-(4-fluoro-2-nitrophenyl)butan-1-one
CID 70620551
2-[4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]butanoyl]-5-fluorobenzenediazonium chloride
CID 10252564
N-[2-[4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]butanoyl]-5-fluorophenyl]acetamide
CID 21390741
5-[4-[4-[(4-fluorophenyl)methyl]-4-hydroxypiperidin-1-yl]butanoyl]-1H-pyridin-2-one
CID 15985454
4-(4-chlorophenyl)-1-[3-[4-(4-fluoro-2-nitrophenyl)-4-methyl-1,3-dioxetan-2-yl]propyl]piperidin-4-ol
CID 54292524
4-[4-(3,5-dichlorophenyl)-4-hydroxypiperidin-1-yl]-1-(4-fluorophenyl)butan-1-one
CID 155511820
4-[4-(2,5-dichlorophenyl)-4-hydroxypiperidin-1-yl]-1-(4-fluorophenyl)butan-1-one
CID 155545179
4-fluoro-N-(3-morpholin-4-ylpropyl)-2-nitrobenzamide
CID 21240823
1,1'-biphenyl;4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-1-(4-fluorophenyl)butan-1-one
CID 86750049
4-[(2-chloro-4-fluorophenyl)methyl]-1-propylpiperidin-4-ol
CID 65146803
4-[3-(4-chlorophenyl)-3-(2-hydroxyethyl)pyrrolidin-1-yl]-1-(4-fluorophenyl)butan-1-one
CID 11200115
4-chloro-2-nitro-N-(3-piperidin-1-ylpropyl)benzamide
CID 43020133

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(4-chlorophenyl)methyl]-4-hydroxypiperidin-1-yl]-1-(4-fluoro-2-nitrophenyl)butan-1-one?
The IUPAC name of 4-[4-[(4-chlorophenyl)methyl]-4-hydroxypiperidin-1-yl]-1-(4-fluoro-2-nitrophenyl)butan-1-one (CID 70620740) is 4-[4-[(4-chlorophenyl)methyl]-4-hydroxypiperidin-1-yl]-1-(4-fluoro-2-nitrophenyl)butan-1-one.
What is the SMILES notation for 4-[4-[(4-chlorophenyl)methyl]-4-hydroxypiperidin-1-yl]-1-(4-fluoro-2-nitrophenyl)butan-1-one?
The canonical SMILES for 4-[4-[(4-chlorophenyl)methyl]-4-hydroxypiperidin-1-yl]-1-(4-fluoro-2-nitrophenyl)butan-1-one is O=C(CCCN1CCC(O)(Cc2ccc(Cl)cc2)CC1)c1ccc(F)cc1[N+](=O)[O-].
What is the InChIKey of 4-[4-[(4-chlorophenyl)methyl]-4-hydroxypiperidin-1-yl]-1-(4-fluoro-2-nitrophenyl)butan-1-one?
The InChIKey is YUCIDEQSMHWEQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClFN2O4/c23-17-5-3-16(4-6-17)15-22(28)9-12-25(13-10-22)11-1-2-21(27)19-8-7-18(24)14-20(19)26(29)30/h3-8,14,28H,1-2,9-13,15H2.
What are the key properties of 4-[4-[(4-chlorophenyl)methyl]-4-hydroxypiperidin-1-yl]-1-(4-fluoro-2-nitrophenyl)butan-1-one?
4-[4-[(4-chlorophenyl)methyl]-4-hydroxypiperidin-1-yl]-1-(4-fluoro-2-nitrophenyl)butan-1-one has a molecular weight of 434.90 g/mol, XLogP of 4.42, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(4-chlorophenyl)methyl]-4-hydroxypiperidin-1-yl]-1-(4-fluoro-2-nitrophenyl)butan-1-one is sourced from PubChem (CID 70620740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).