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

C21H31FN2O2 — CID 95872393

IUPAC[(3S)-4-[(4-fluorophenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]-(2,2,3,3-tetramethylcyclopropyl)methanone
SMILESCC1(C)C(C(=O)N2CCN(Cc3ccc(F)cc3)[C@@H](CCO)C2)C1(C)C
InChIInChI=1S/C21H31FN2O2/c1-20(2)18(21(20,3)4)19(26)24-11-10-23(17(14-24)9-12-25)13-15-5-7-16(22)8-6-15/h5-8,17-18,25H,9-14H2,1-4H3/t17-/m0/s1
InChIKeyPDECVTXRPGISKG-KRWDZBQOSA-N
MW362.49 g/mol
LogP2.90
Rot. Bonds5

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

[(3S)-4-[(4-fluorophenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]-(2,2,3,3-tetramethylcyclopropyl)methanone (PubChem CID 95872393) has the molecular formula C21H31FN2O2 and a molecular weight of 362.49 g/mol. Its IUPAC name is [(3S)-4-[(4-fluorophenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]-(2,2,3,3-tetramethylcyclopropyl)methanone.

Molecular Properties

Compound Name[(3S)-4-[(4-fluorophenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]-(2,2,3,3-tetramethylcyclopropyl)methanone
PubChem CID95872393
Molecular FormulaC21H31FN2O2
Molecular Weight362.49 g/mol
Exact Mass362.24
IUPAC Name[(3S)-4-[(4-fluorophenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]-(2,2,3,3-tetramethylcyclopropyl)methanone
SMILESCC1(C)C(C(=O)N2CCN(Cc3ccc(F)cc3)[C@@H](CCO)C2)C1(C)C
InChIInChI=1S/C21H31FN2O2/c1-20(2)18(21(20,3)4)19(26)24-11-10-23(17(14-24)9-12-25)13-15-5-7-16(22)8-6-15/h5-8,17-18,25H,9-14H2,1-4H3/t17-/m0/s1
InChIKeyPDECVTXRPGISKG-KRWDZBQOSA-N
XLogP2.90
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.49
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(3S)-4-[(4-fluorophenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]-(1-phenylcyclopropyl)methanone
CID 95861011
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-[(2R)-1-[(4-fluorophenyl)methyl]-4-(2-methylpropyl)piperazin-2-yl]ethanol
CID 51622986
4-[[4-[(4-fluorophenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]methyl]phenol
CID 45177405
2-[4-cyclohexyl-1-[(4-fluorophenyl)methyl]piperazin-2-yl]ethanol
CID 45233166
2-[4-(cyclopropylmethyl)-1-[(4-fluorophenyl)methyl]piperazin-2-yl]ethanol
CID 45210114
2-[(2S)-1-[(4-fluorophenyl)methyl]-4-[(4-methoxyphenyl)methyl]piperazin-2-yl]ethanol
CID 51635847
5-[(3S)-3-(2-hydroxyethyl)-4-[(4-methylphenyl)methyl]piperazine-1-carbonyl]-1H-pyridin-2-one
CID 95863015
2-[[(3S)-4-[(4-fluorophenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]methyl]phenol
CID 30868105
[(3S)-4-[(3,4-difluorophenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]-(5-methyl-1H-pyrazol-3-yl)methanone
CID 95888894
2-[1-[(4-fluorophenyl)methyl]-4-[(2-methyl-1H-imidazol-5-yl)methyl]piperazin-2-yl]ethanol
CID 45185727

Frequently Asked Questions

What is the IUPAC name of [(3S)-4-[(4-fluorophenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]-(2,2,3,3-tetramethylcyclopropyl)methanone?
The IUPAC name of [(3S)-4-[(4-fluorophenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]-(2,2,3,3-tetramethylcyclopropyl)methanone (CID 95872393) is [(3S)-4-[(4-fluorophenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]-(2,2,3,3-tetramethylcyclopropyl)methanone.
What is the SMILES notation for [(3S)-4-[(4-fluorophenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]-(2,2,3,3-tetramethylcyclopropyl)methanone?
The canonical SMILES for [(3S)-4-[(4-fluorophenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]-(2,2,3,3-tetramethylcyclopropyl)methanone is CC1(C)C(C(=O)N2CCN(Cc3ccc(F)cc3)[C@@H](CCO)C2)C1(C)C.
What is the InChIKey of [(3S)-4-[(4-fluorophenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]-(2,2,3,3-tetramethylcyclopropyl)methanone?
The InChIKey is PDECVTXRPGISKG-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H31FN2O2/c1-20(2)18(21(20,3)4)19(26)24-11-10-23(17(14-24)9-12-25)13-15-5-7-16(22)8-6-15/h5-8,17-18,25H,9-14H2,1-4H3/t17-/m0/s1.
What are the key properties of [(3S)-4-[(4-fluorophenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]-(2,2,3,3-tetramethylcyclopropyl)methanone?
[(3S)-4-[(4-fluorophenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]-(2,2,3,3-tetramethylcyclopropyl)methanone has a molecular weight of 362.49 g/mol, XLogP of 2.90, 5 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]-(2,2,3,3-tetramethylcyclopropyl)methanone is sourced from PubChem (CID 95872393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).