(4-chloro-2-fluorophenyl)-[4-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methanone

C18H24ClFN2O2 — CID 91776249

IUPAC(4-chloro-2-fluorophenyl)-[4-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methanone
SMILESO=C(c1ccc(Cl)cc1F)N1CCC(CO)(CN2CCCC2)CC1
InChIInChI=1S/C18H24ClFN2O2/c19-14-3-4-15(16(20)11-14)17(24)22-9-5-18(13-23,6-10-22)12-21-7-1-2-8-21/h3-4,11,23H,1-2,5-10,12-13H2
InChIKeyPWLWRSHYRSLZFL-UHFFFAOYSA-N
MW354.85 g/mol
LogP2.79
Rot. Bonds4

About (4-chloro-2-fluorophenyl)-[4-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methanone

(4-chloro-2-fluorophenyl)-[4-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methanone (PubChem CID 91776249) has the molecular formula C18H24ClFN2O2 and a molecular weight of 354.85 g/mol. Its IUPAC name is (4-chloro-2-fluorophenyl)-[4-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name(4-chloro-2-fluorophenyl)-[4-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methanone
PubChem CID91776249
Molecular FormulaC18H24ClFN2O2
Molecular Weight354.85 g/mol
Exact Mass354.15
IUPAC Name(4-chloro-2-fluorophenyl)-[4-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methanone
SMILESO=C(c1ccc(Cl)cc1F)N1CCC(CO)(CN2CCCC2)CC1
InChIInChI=1S/C18H24ClFN2O2/c19-14-3-4-15(16(20)11-14)17(24)22-9-5-18(13-23,6-10-22)12-21-7-1-2-8-21/h3-4,11,23H,1-2,5-10,12-13H2
InChIKeyPWLWRSHYRSLZFL-UHFFFAOYSA-N
XLogP2.79
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.85
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4-chloro-2-methylphenyl)-[4-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methanone
CID 91790736
2-[4-(4-chloro-2-fluorobenzoyl)-1,4-diazepan-1-yl]acetic acid
CID 62823558
[1-[(4-chloro-2-fluorophenyl)methyl]-4-(pyrrolidin-1-ylmethyl)piperidin-4-yl]methanol
CID 91767002
(3-fluoro-4-hydroxyphenyl)-[4-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methanone
CID 91769031
6-(4-chloro-2-fluorobenzoyl)-6-azaspiro[2.5]octane-2-carboxylic acid
CID 131963262
1-(4-chloro-2-fluorobenzoyl)-3-methylpyrrolidine-3-carboxylic acid
CID 63146558
azepan-1-yl-(5-chloro-2-fluorophenyl)methanone
CID 60675642
2-[4-(4-chloro-2-fluorobenzoyl)piperazin-1-yl]acetonitrile
CID 62647514
[4-(5-chloro-2-fluorobenzoyl)-1,4-diazepan-1-yl]-(2-fluorophenyl)methanone
CID 78850151
(4-chloro-2-fluorophenyl)-[4-(pyrrolidin-1-ylmethyl)phenyl]methanone
CID 24724364
4-chloro-2-fluoro-N-[[1-(hydroxymethyl)cyclopentyl]methyl]benzamide
CID 115362566
3-[1-(4-chloro-2-fluorobenzoyl)piperidin-4-yl]propanoic acid
CID 62218001

Frequently Asked Questions

What is the IUPAC name of (4-chloro-2-fluorophenyl)-[4-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methanone?
The IUPAC name of (4-chloro-2-fluorophenyl)-[4-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methanone (CID 91776249) is (4-chloro-2-fluorophenyl)-[4-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methanone.
What is the SMILES notation for (4-chloro-2-fluorophenyl)-[4-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methanone?
The canonical SMILES for (4-chloro-2-fluorophenyl)-[4-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methanone is O=C(c1ccc(Cl)cc1F)N1CCC(CO)(CN2CCCC2)CC1.
What is the InChIKey of (4-chloro-2-fluorophenyl)-[4-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methanone?
The InChIKey is PWLWRSHYRSLZFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24ClFN2O2/c19-14-3-4-15(16(20)11-14)17(24)22-9-5-18(13-23,6-10-22)12-21-7-1-2-8-21/h3-4,11,23H,1-2,5-10,12-13H2.
What are the key properties of (4-chloro-2-fluorophenyl)-[4-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methanone?
(4-chloro-2-fluorophenyl)-[4-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methanone has a molecular weight of 354.85 g/mol, XLogP of 2.79, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-2-fluorophenyl)-[4-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methanone is sourced from PubChem (CID 91776249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).