4-[[(2S)-1-[2-[(4-fluorophenyl)methylamino]ethyl]-4-(4-methylphenyl)piperazin-2-yl]methyl]phenol

C27H32FN3O — CID 45489112

IUPAC4-[[(2S)-1-[2-[(4-fluorophenyl)methylamino]ethyl]-4-(4-methylphenyl)piperazin-2-yl]methyl]phenol
SMILESCc1ccc(N2CCN(CCNCc3ccc(F)cc3)[C@@H](Cc3ccc(O)cc3)C2)cc1
InChIInChI=1S/C27H32FN3O/c1-21-2-10-25(11-3-21)31-17-16-30(15-14-29-19-23-4-8-24(28)9-5-23)26(20-31)18-22-6-12-27(32)13-7-22/h2-13,26,29,32H,14-20H2,1H3/t26-/m0/s1
InChIKeyLEOGWKYQXPWXHU-SANMLTNESA-N
MW433.57 g/mol
LogP4.36
Rot. Bonds8

About 4-[[(2S)-1-[2-[(4-fluorophenyl)methylamino]ethyl]-4-(4-methylphenyl)piperazin-2-yl]methyl]phenol

4-[[(2S)-1-[2-[(4-fluorophenyl)methylamino]ethyl]-4-(4-methylphenyl)piperazin-2-yl]methyl]phenol (PubChem CID 45489112) has the molecular formula C27H32FN3O and a molecular weight of 433.57 g/mol. Its IUPAC name is 4-[[(2S)-1-[2-[(4-fluorophenyl)methylamino]ethyl]-4-(4-methylphenyl)piperazin-2-yl]methyl]phenol.

Molecular Properties

Compound Name4-[[(2S)-1-[2-[(4-fluorophenyl)methylamino]ethyl]-4-(4-methylphenyl)piperazin-2-yl]methyl]phenol
PubChem CID45489112
Molecular FormulaC27H32FN3O
Molecular Weight433.57 g/mol
Exact Mass433.25
IUPAC Name4-[[(2S)-1-[2-[(4-fluorophenyl)methylamino]ethyl]-4-(4-methylphenyl)piperazin-2-yl]methyl]phenol
SMILESCc1ccc(N2CCN(CCNCc3ccc(F)cc3)[C@@H](Cc3ccc(O)cc3)C2)cc1
InChIInChI=1S/C27H32FN3O/c1-21-2-10-25(11-3-21)31-17-16-30(15-14-29-19-23-4-8-24(28)9-5-23)26(20-31)18-22-6-12-27(32)13-7-22/h2-13,26,29,32H,14-20H2,1H3/t26-/m0/s1
InChIKeyLEOGWKYQXPWXHU-SANMLTNESA-N
XLogP4.36
TPSA38.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.57
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-1-[2-[(4-fluorophenyl)methylamino]ethyl]-4-(4-methylphenyl)piperazin-2-yl]methyl]phenol?
The IUPAC name of 4-[[(2S)-1-[2-[(4-fluorophenyl)methylamino]ethyl]-4-(4-methylphenyl)piperazin-2-yl]methyl]phenol (CID 45489112) is 4-[[(2S)-1-[2-[(4-fluorophenyl)methylamino]ethyl]-4-(4-methylphenyl)piperazin-2-yl]methyl]phenol.
What is the SMILES notation for 4-[[(2S)-1-[2-[(4-fluorophenyl)methylamino]ethyl]-4-(4-methylphenyl)piperazin-2-yl]methyl]phenol?
The canonical SMILES for 4-[[(2S)-1-[2-[(4-fluorophenyl)methylamino]ethyl]-4-(4-methylphenyl)piperazin-2-yl]methyl]phenol is Cc1ccc(N2CCN(CCNCc3ccc(F)cc3)[C@@H](Cc3ccc(O)cc3)C2)cc1.
What is the InChIKey of 4-[[(2S)-1-[2-[(4-fluorophenyl)methylamino]ethyl]-4-(4-methylphenyl)piperazin-2-yl]methyl]phenol?
The InChIKey is LEOGWKYQXPWXHU-SANMLTNESA-N. The full InChI is InChI=1S/C27H32FN3O/c1-21-2-10-25(11-3-21)31-17-16-30(15-14-29-19-23-4-8-24(28)9-5-23)26(20-31)18-22-6-12-27(32)13-7-22/h2-13,26,29,32H,14-20H2,1H3/t26-/m0/s1.
What are the key properties of 4-[[(2S)-1-[2-[(4-fluorophenyl)methylamino]ethyl]-4-(4-methylphenyl)piperazin-2-yl]methyl]phenol?
4-[[(2S)-1-[2-[(4-fluorophenyl)methylamino]ethyl]-4-(4-methylphenyl)piperazin-2-yl]methyl]phenol has a molecular weight of 433.57 g/mol, XLogP of 4.36, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S)-1-[2-[(4-fluorophenyl)methylamino]ethyl]-4-(4-methylphenyl)piperazin-2-yl]methyl]phenol is sourced from PubChem (CID 45489112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).