4-[3-(4-chlorophenyl)-3-(2-hydroxyethyl)pyrrolidin-1-yl]-1-(4-fluorophenyl)butan-1-one

C22H25ClFNO2 — CID 11200115

IUPAC4-[3-(4-chlorophenyl)-3-(2-hydroxyethyl)pyrrolidin-1-yl]-1-(4-fluorophenyl)butan-1-one
SMILESO=C(CCCN1CCC(CCO)(c2ccc(Cl)cc2)C1)c1ccc(F)cc1
InChIInChI=1S/C22H25ClFNO2/c23-19-7-5-18(6-8-19)22(12-15-26)11-14-25(16-22)13-1-2-21(27)17-3-9-20(24)10-4-17/h3-10,26H,1-2,11-16H2
InChIKeyYEHRQVUHEWQQQF-UHFFFAOYSA-N
MW389.90 g/mol
LogP4.47
Rot. Bonds8

About 4-[3-(4-chlorophenyl)-3-(2-hydroxyethyl)pyrrolidin-1-yl]-1-(4-fluorophenyl)butan-1-one

4-[3-(4-chlorophenyl)-3-(2-hydroxyethyl)pyrrolidin-1-yl]-1-(4-fluorophenyl)butan-1-one (PubChem CID 11200115) has the molecular formula C22H25ClFNO2 and a molecular weight of 389.90 g/mol. Its IUPAC name is 4-[3-(4-chlorophenyl)-3-(2-hydroxyethyl)pyrrolidin-1-yl]-1-(4-fluorophenyl)butan-1-one.

Molecular Properties

Compound Name4-[3-(4-chlorophenyl)-3-(2-hydroxyethyl)pyrrolidin-1-yl]-1-(4-fluorophenyl)butan-1-one
PubChem CID11200115
Molecular FormulaC22H25ClFNO2
Molecular Weight389.90 g/mol
Exact Mass389.16
IUPAC Name4-[3-(4-chlorophenyl)-3-(2-hydroxyethyl)pyrrolidin-1-yl]-1-(4-fluorophenyl)butan-1-one
SMILESO=C(CCCN1CCC(CCO)(c2ccc(Cl)cc2)C1)c1ccc(F)cc1
InChIInChI=1S/C22H25ClFNO2/c23-19-7-5-18(6-8-19)22(12-15-26)11-14-25(16-22)13-1-2-21(27)17-3-9-20(24)10-4-17/h3-10,26H,1-2,11-16H2
InChIKeyYEHRQVUHEWQQQF-UHFFFAOYSA-N
XLogP4.47
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.90
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

bis[4-(4-chlorophenyl)-1-[4-(4-fluorophenyl)-4-oxobutyl]piperidin-4-yl] butanedioate
CID 118709159
1,1'-biphenyl;4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-1-(4-fluorophenyl)butan-1-one
CID 86750049
bis[4-(4-chlorophenyl)-1-[4-(4-fluorophenyl)-4-oxobutyl]piperidin-4-yl] heptanedioate
CID 118709162
4-[4-(4-chlorophenyl)-4-trimethylsilyloxypiperidin-1-yl]-1-(4-fluorophenyl)butan-1-one
CID 626648
4-[4-(3,5-dichlorophenyl)-4-hydroxypiperidin-1-yl]-1-(4-fluorophenyl)butan-1-one
CID 155511820
[4-(4-chlorophenyl)-1-[4-(4-fluorophenyl)-4-oxobutyl]piperidin-4-yl] N-(2-aminoethyl)carbamate
CID 132530361
4-[4-(2,5-dichlorophenyl)-4-hydroxypiperidin-1-yl]-1-(4-fluorophenyl)butan-1-one
CID 155545179
[4-(4-chlorophenyl)-1-[4-(4-fluorophenyl)-4-oxobutyl]piperidin-4-yl] undecanoate;hydrochloride
CID 171380006
4-[4-(4-bromophenyl)-4-hydroxypiperidin-1-yl]-1-(4-fluorophenyl)butan-1-one
CID 2448
1-(4-fluorophenyl)-4-(4-hydroxy-4-phenylpiperidin-1-yl)butan-1-one;hydrochloride
CID 13277351
[4-(4-chlorophenyl)-1-[4-(4-fluorophenyl)-4-oxobutyl]piperidin-4-yl] decanoate;4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-1-(4-fluorophenyl)butan-1-one
CID 87246802
4-[3-(4-chlorophenyl)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-1-(4-fluorophenyl)butan-1-one
CID 13091268

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-chlorophenyl)-3-(2-hydroxyethyl)pyrrolidin-1-yl]-1-(4-fluorophenyl)butan-1-one?
The IUPAC name of 4-[3-(4-chlorophenyl)-3-(2-hydroxyethyl)pyrrolidin-1-yl]-1-(4-fluorophenyl)butan-1-one (CID 11200115) is 4-[3-(4-chlorophenyl)-3-(2-hydroxyethyl)pyrrolidin-1-yl]-1-(4-fluorophenyl)butan-1-one.
What is the SMILES notation for 4-[3-(4-chlorophenyl)-3-(2-hydroxyethyl)pyrrolidin-1-yl]-1-(4-fluorophenyl)butan-1-one?
The canonical SMILES for 4-[3-(4-chlorophenyl)-3-(2-hydroxyethyl)pyrrolidin-1-yl]-1-(4-fluorophenyl)butan-1-one is O=C(CCCN1CCC(CCO)(c2ccc(Cl)cc2)C1)c1ccc(F)cc1.
What is the InChIKey of 4-[3-(4-chlorophenyl)-3-(2-hydroxyethyl)pyrrolidin-1-yl]-1-(4-fluorophenyl)butan-1-one?
The InChIKey is YEHRQVUHEWQQQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClFNO2/c23-19-7-5-18(6-8-19)22(12-15-26)11-14-25(16-22)13-1-2-21(27)17-3-9-20(24)10-4-17/h3-10,26H,1-2,11-16H2.
What are the key properties of 4-[3-(4-chlorophenyl)-3-(2-hydroxyethyl)pyrrolidin-1-yl]-1-(4-fluorophenyl)butan-1-one?
4-[3-(4-chlorophenyl)-3-(2-hydroxyethyl)pyrrolidin-1-yl]-1-(4-fluorophenyl)butan-1-one has a molecular weight of 389.90 g/mol, XLogP of 4.47, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-chlorophenyl)-3-(2-hydroxyethyl)pyrrolidin-1-yl]-1-(4-fluorophenyl)butan-1-one is sourced from PubChem (CID 11200115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).