2-(2-chloro-4-fluorophenyl)-1-[4-(cyclopropylmethyl)-3-(2-hydroxyethyl)piperazin-1-yl]ethanone

C18H24ClFN2O2 — CID 91790650

IUPAC2-(2-chloro-4-fluorophenyl)-1-[4-(cyclopropylmethyl)-3-(2-hydroxyethyl)piperazin-1-yl]ethanone
SMILESO=C(Cc1ccc(F)cc1Cl)N1CCN(CC2CC2)C(CCO)C1
InChIInChI=1S/C18H24ClFN2O2/c19-17-10-15(20)4-3-14(17)9-18(24)22-7-6-21(11-13-1-2-13)16(12-22)5-8-23/h3-4,10,13,16,23H,1-2,5-9,11-12H2
InChIKeyNYIJSICZIAVWFG-UHFFFAOYSA-N
MW354.85 g/mol
LogP2.33
Rot. Bonds6

About 2-(2-chloro-4-fluorophenyl)-1-[4-(cyclopropylmethyl)-3-(2-hydroxyethyl)piperazin-1-yl]ethanone

2-(2-chloro-4-fluorophenyl)-1-[4-(cyclopropylmethyl)-3-(2-hydroxyethyl)piperazin-1-yl]ethanone (PubChem CID 91790650) has the molecular formula C18H24ClFN2O2 and a molecular weight of 354.85 g/mol. Its IUPAC name is 2-(2-chloro-4-fluorophenyl)-1-[4-(cyclopropylmethyl)-3-(2-hydroxyethyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(2-chloro-4-fluorophenyl)-1-[4-(cyclopropylmethyl)-3-(2-hydroxyethyl)piperazin-1-yl]ethanone
PubChem CID91790650
Molecular FormulaC18H24ClFN2O2
Molecular Weight354.85 g/mol
Exact Mass354.15
IUPAC Name2-(2-chloro-4-fluorophenyl)-1-[4-(cyclopropylmethyl)-3-(2-hydroxyethyl)piperazin-1-yl]ethanone
SMILESO=C(Cc1ccc(F)cc1Cl)N1CCN(CC2CC2)C(CCO)C1
InChIInChI=1S/C18H24ClFN2O2/c19-17-10-15(20)4-3-14(17)9-18(24)22-7-6-21(11-13-1-2-13)16(12-22)5-8-23/h3-4,10,13,16,23H,1-2,5-9,11-12H2
InChIKeyNYIJSICZIAVWFG-UHFFFAOYSA-N
XLogP2.33
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.85
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-4-(cyclopropylmethyl)-N-[(5-fluoro-2-methylphenyl)methyl]-3-(2-hydroxyethyl)piperazine-1-carboxamide
CID 126432194
1-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-(2-chloro-4-fluorophenyl)ethanone
CID 99819047
1-(3-azabicyclo[3.1.0]hexan-3-yl)-2-(2-chloro-4-fluorophenyl)ethanone
CID 136555273
[4-(cyclopropylmethyl)-3-(2-hydroxyethyl)piperazin-1-yl]-[3-(4-fluorophenyl)phenyl]methanone
CID 118779614
1-[(3R)-4-[(4-fluorophenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]-2-(2-methylphenyl)ethanone
CID 95894255
2-[(2R)-1-(cyclohexylmethyl)-4-[(2,4-difluorophenyl)methyl]piperazin-2-yl]ethanol
CID 29151142
1-[4-(cyclopropylmethyl)-3-(2-hydroxyethyl)piperazin-1-yl]-3-(5-methylpyrazol-1-yl)propan-1-one
CID 91783232
3-[(3R)-1-[2-(2-chloro-4-fluorophenyl)acetyl]piperidin-3-yl]-1-morpholin-4-ylpropan-1-one
CID 42453478
(3aR,7aS)-5-[2-(2-chloro-4-fluorophenyl)acetyl]-1-methyl-3,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-one
CID 120963737
2-[4-(cyclopropylmethyl)-1-[(4-fluorophenyl)methyl]piperazin-2-yl]ethanol
CID 45210114
[4-(cyclopropylmethyl)-3-(2-hydroxyethyl)piperazin-1-yl]-(1H-indol-5-yl)methanone
CID 91768627
1-[4-(cyclopropylmethyl)-3-(2-hydroxyethyl)piperazin-1-yl]-3-(1H-pyrazol-4-yl)propan-1-one
CID 131929366

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-4-fluorophenyl)-1-[4-(cyclopropylmethyl)-3-(2-hydroxyethyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-(2-chloro-4-fluorophenyl)-1-[4-(cyclopropylmethyl)-3-(2-hydroxyethyl)piperazin-1-yl]ethanone (CID 91790650) is 2-(2-chloro-4-fluorophenyl)-1-[4-(cyclopropylmethyl)-3-(2-hydroxyethyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(2-chloro-4-fluorophenyl)-1-[4-(cyclopropylmethyl)-3-(2-hydroxyethyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-(2-chloro-4-fluorophenyl)-1-[4-(cyclopropylmethyl)-3-(2-hydroxyethyl)piperazin-1-yl]ethanone is O=C(Cc1ccc(F)cc1Cl)N1CCN(CC2CC2)C(CCO)C1.
What is the InChIKey of 2-(2-chloro-4-fluorophenyl)-1-[4-(cyclopropylmethyl)-3-(2-hydroxyethyl)piperazin-1-yl]ethanone?
The InChIKey is NYIJSICZIAVWFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24ClFN2O2/c19-17-10-15(20)4-3-14(17)9-18(24)22-7-6-21(11-13-1-2-13)16(12-22)5-8-23/h3-4,10,13,16,23H,1-2,5-9,11-12H2.
What are the key properties of 2-(2-chloro-4-fluorophenyl)-1-[4-(cyclopropylmethyl)-3-(2-hydroxyethyl)piperazin-1-yl]ethanone?
2-(2-chloro-4-fluorophenyl)-1-[4-(cyclopropylmethyl)-3-(2-hydroxyethyl)piperazin-1-yl]ethanone has a molecular weight of 354.85 g/mol, XLogP of 2.33, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-4-fluorophenyl)-1-[4-(cyclopropylmethyl)-3-(2-hydroxyethyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 91790650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).