[(3S)-4-[(4-fluorophenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]-(1-phenylcyclopropyl)methanone

C23H27FN2O2 — CID 95861011

IUPAC[(3S)-4-[(4-fluorophenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]-(1-phenylcyclopropyl)methanone
SMILESO=C(N1CCN(Cc2ccc(F)cc2)[C@@H](CCO)C1)C1(c2ccccc2)CC1
InChIInChI=1S/C23H27FN2O2/c24-20-8-6-18(7-9-20)16-25-13-14-26(17-21(25)10-15-27)22(28)23(11-12-23)19-4-2-1-3-5-19/h1-9,21,27H,10-17H2/t21-/m0/s1
InChIKeySEIJEILGEPRFRX-NRFANRHFSA-N
MW382.48 g/mol
LogP2.95
Rot. Bonds6

About [(3S)-4-[(4-fluorophenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]-(1-phenylcyclopropyl)methanone

[(3S)-4-[(4-fluorophenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]-(1-phenylcyclopropyl)methanone (PubChem CID 95861011) has the molecular formula C23H27FN2O2 and a molecular weight of 382.48 g/mol. Its IUPAC name is [(3S)-4-[(4-fluorophenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]-(1-phenylcyclopropyl)methanone.

Molecular Properties

Compound Name[(3S)-4-[(4-fluorophenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]-(1-phenylcyclopropyl)methanone
PubChem CID95861011
Molecular FormulaC23H27FN2O2
Molecular Weight382.48 g/mol
Exact Mass382.21
IUPAC Name[(3S)-4-[(4-fluorophenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]-(1-phenylcyclopropyl)methanone
SMILESO=C(N1CCN(Cc2ccc(F)cc2)[C@@H](CCO)C1)C1(c2ccccc2)CC1
InChIInChI=1S/C23H27FN2O2/c24-20-8-6-18(7-9-20)16-25-13-14-26(17-21(25)10-15-27)22(28)23(11-12-23)19-4-2-1-3-5-19/h1-9,21,27H,10-17H2/t21-/m0/s1
InChIKeySEIJEILGEPRFRX-NRFANRHFSA-N
XLogP2.95
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.48
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [(3S)-4-[(4-fluorophenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]-(1-phenylcyclopropyl)methanone with MolForge

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Related Compounds

[(3S)-4-[(4-fluorophenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]-(2,2,3,3-tetramethylcyclopropyl)methanone
CID 95872393
1-[(3R)-4-[(4-fluorophenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]-2-(2-methylphenyl)ethanone
CID 95894255
2-(4-chlorophenoxy)-1-[4-[(4-fluorophenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]ethanone;dihydrochloride
CID 22264995
2-[[(3S)-4-[(4-fluorophenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]methyl]phenol
CID 30868105
4-[[4-[(4-fluorophenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]methyl]phenol
CID 45177405
2-[4-(cyclopropylmethyl)-1-[(4-fluorophenyl)methyl]piperazin-2-yl]ethanol
CID 45210114
2-[4-cyclohexyl-1-[(4-fluorophenyl)methyl]piperazin-2-yl]ethanol
CID 45233166
(3-chloropyrrolidin-1-yl)-(1-phenylcyclopropyl)methanone
CID 63394917
2-[(2R)-1-[(4-fluorophenyl)methyl]-4-(2-methylpropyl)piperazin-2-yl]ethanol
CID 51622986
2-[(2S)-1-[(4-fluorophenyl)methyl]-4-[(4-methoxyphenyl)methyl]piperazin-2-yl]ethanol
CID 51635847
(4-fluorophenyl)-[4-(1-phenylcyclobutanecarbonyl)piperazin-1-yl]methanone
CID 36509634
[(3R)-3-hydroxypyrrolidin-1-yl]-(1-phenylcyclopropyl)methanone
CID 66262419

Frequently Asked Questions

What is the IUPAC name of [(3S)-4-[(4-fluorophenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]-(1-phenylcyclopropyl)methanone?
The IUPAC name of [(3S)-4-[(4-fluorophenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]-(1-phenylcyclopropyl)methanone (CID 95861011) is [(3S)-4-[(4-fluorophenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]-(1-phenylcyclopropyl)methanone.
What is the SMILES notation for [(3S)-4-[(4-fluorophenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]-(1-phenylcyclopropyl)methanone?
The canonical SMILES for [(3S)-4-[(4-fluorophenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]-(1-phenylcyclopropyl)methanone is O=C(N1CCN(Cc2ccc(F)cc2)[C@@H](CCO)C1)C1(c2ccccc2)CC1.
What is the InChIKey of [(3S)-4-[(4-fluorophenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]-(1-phenylcyclopropyl)methanone?
The InChIKey is SEIJEILGEPRFRX-NRFANRHFSA-N. The full InChI is InChI=1S/C23H27FN2O2/c24-20-8-6-18(7-9-20)16-25-13-14-26(17-21(25)10-15-27)22(28)23(11-12-23)19-4-2-1-3-5-19/h1-9,21,27H,10-17H2/t21-/m0/s1.
What are the key properties of [(3S)-4-[(4-fluorophenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]-(1-phenylcyclopropyl)methanone?
[(3S)-4-[(4-fluorophenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]-(1-phenylcyclopropyl)methanone has a molecular weight of 382.48 g/mol, XLogP of 2.95, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-4-[(4-fluorophenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]-(1-phenylcyclopropyl)methanone is sourced from PubChem (CID 95861011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).