1-[1-[3-(4-chloro-3-fluorophenoxy)-2-oxopropyl]piperidin-4-yl]-4-(4-chloro-3-fluorophenyl)butan-1-one

C24H25Cl2F2NO3 — CID 161385005

IUPAC1-[1-[3-(4-chloro-3-fluorophenoxy)-2-oxopropyl]piperidin-4-yl]-4-(4-chloro-3-fluorophenyl)butan-1-one
SMILESO=C(COc1ccc(Cl)c(F)c1)CN1CCC(C(=O)CCCc2ccc(Cl)c(F)c2)CC1
InChIInChI=1S/C24H25Cl2F2NO3/c25-20-6-4-16(12-22(20)27)2-1-3-24(31)17-8-10-29(11-9-17)14-18(30)15-32-19-5-7-21(26)23(28)13-19/h4-7,12-13,17H,1-3,8-11,14-15H2
InChIKeyVSFJPOQYXZFFPE-UHFFFAOYSA-N
MW484.37 g/mol
LogP5.52
Rot. Bonds10

About 1-[1-[3-(4-chloro-3-fluorophenoxy)-2-oxopropyl]piperidin-4-yl]-4-(4-chloro-3-fluorophenyl)butan-1-one

1-[1-[3-(4-chloro-3-fluorophenoxy)-2-oxopropyl]piperidin-4-yl]-4-(4-chloro-3-fluorophenyl)butan-1-one (PubChem CID 161385005) has the molecular formula C24H25Cl2F2NO3 and a molecular weight of 484.37 g/mol. Its IUPAC name is 1-[1-[3-(4-chloro-3-fluorophenoxy)-2-oxopropyl]piperidin-4-yl]-4-(4-chloro-3-fluorophenyl)butan-1-one.

Molecular Properties

Compound Name1-[1-[3-(4-chloro-3-fluorophenoxy)-2-oxopropyl]piperidin-4-yl]-4-(4-chloro-3-fluorophenyl)butan-1-one
PubChem CID161385005
Molecular FormulaC24H25Cl2F2NO3
Molecular Weight484.37 g/mol
Exact Mass483.12
IUPAC Name1-[1-[3-(4-chloro-3-fluorophenoxy)-2-oxopropyl]piperidin-4-yl]-4-(4-chloro-3-fluorophenyl)butan-1-one
SMILESO=C(COc1ccc(Cl)c(F)c1)CN1CCC(C(=O)CCCc2ccc(Cl)c(F)c2)CC1
InChIInChI=1S/C24H25Cl2F2NO3/c25-20-6-4-16(12-22(20)27)2-1-3-24(31)17-8-10-29(11-9-17)14-18(30)15-32-19-5-7-21(26)23(28)13-19/h4-7,12-13,17H,1-3,8-11,14-15H2
InChIKeyVSFJPOQYXZFFPE-UHFFFAOYSA-N
XLogP5.52
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.37
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

6-chloro-N-[1-[3-(4-chloro-3-fluorophenoxy)-2-oxopropyl]piperidin-4-yl]quinoline-2-carboxamide
CID 158469591
3-(4-chloro-3-fluorophenyl)-1-cyclopentylpropan-1-one
CID 107882824
1-(4-chloro-3-fluorophenyl)-3-(4-chlorophenoxy)propan-2-one
CID 107890837
2-(4-chloro-3-fluorophenyl)-1-cyclopropylethanone
CID 107883911
1-(4-chloro-3-fluorophenoxy)-3-phenylpropan-2-one
CID 82716660
5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(4-chloro-3-fluorophenyl)methyl]-N-(2-hydroxyethyl)pentanamide
CID 166896201
2-[1-[(4-chloro-3-fluorophenyl)methyl]piperidin-4-yl]oxyacetic acid
CID 65065469
4-(4-chloro-2-fluorophenyl)-1-cyclopropylbutan-1-one
CID 114859961
N-(4-aminopiperidin-1-yl)-2-(4-chloro-3-fluorophenoxy)acetamide
CID 146457725
2-(4-chloro-3-fluorophenoxy)-N-ethenylacetamide
CID 155716981
ethyl 4-(4-chloro-3-fluorophenyl)butanoate
CID 159928363
5-[(4-chloro-3-fluorophenoxy)methyl]-2-(cyclopropanecarbonylamino)benzoic acid
CID 24992129

Frequently Asked Questions

What is the IUPAC name of 1-[1-[3-(4-chloro-3-fluorophenoxy)-2-oxopropyl]piperidin-4-yl]-4-(4-chloro-3-fluorophenyl)butan-1-one?
The IUPAC name of 1-[1-[3-(4-chloro-3-fluorophenoxy)-2-oxopropyl]piperidin-4-yl]-4-(4-chloro-3-fluorophenyl)butan-1-one (CID 161385005) is 1-[1-[3-(4-chloro-3-fluorophenoxy)-2-oxopropyl]piperidin-4-yl]-4-(4-chloro-3-fluorophenyl)butan-1-one.
What is the SMILES notation for 1-[1-[3-(4-chloro-3-fluorophenoxy)-2-oxopropyl]piperidin-4-yl]-4-(4-chloro-3-fluorophenyl)butan-1-one?
The canonical SMILES for 1-[1-[3-(4-chloro-3-fluorophenoxy)-2-oxopropyl]piperidin-4-yl]-4-(4-chloro-3-fluorophenyl)butan-1-one is O=C(COc1ccc(Cl)c(F)c1)CN1CCC(C(=O)CCCc2ccc(Cl)c(F)c2)CC1.
What is the InChIKey of 1-[1-[3-(4-chloro-3-fluorophenoxy)-2-oxopropyl]piperidin-4-yl]-4-(4-chloro-3-fluorophenyl)butan-1-one?
The InChIKey is VSFJPOQYXZFFPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25Cl2F2NO3/c25-20-6-4-16(12-22(20)27)2-1-3-24(31)17-8-10-29(11-9-17)14-18(30)15-32-19-5-7-21(26)23(28)13-19/h4-7,12-13,17H,1-3,8-11,14-15H2.
What are the key properties of 1-[1-[3-(4-chloro-3-fluorophenoxy)-2-oxopropyl]piperidin-4-yl]-4-(4-chloro-3-fluorophenyl)butan-1-one?
1-[1-[3-(4-chloro-3-fluorophenoxy)-2-oxopropyl]piperidin-4-yl]-4-(4-chloro-3-fluorophenyl)butan-1-one has a molecular weight of 484.37 g/mol, XLogP of 5.52, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[3-(4-chloro-3-fluorophenoxy)-2-oxopropyl]piperidin-4-yl]-4-(4-chloro-3-fluorophenyl)butan-1-one is sourced from PubChem (CID 161385005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).