1-[5-fluoro-2-[2-hydroxy-3-[4-(4-nitrophenyl)piperazin-1-yl]propoxy]phenyl]-3-(4-fluorophenyl)propan-1-one;hydrochloride

C28H30ClF2N3O5 — CID 57400835

IUPAC1-[5-fluoro-2-[2-hydroxy-3-[4-(4-nitrophenyl)piperazin-1-yl]propoxy]phenyl]-3-(4-fluorophenyl)propan-1-one;hydrochloride
SMILESCl.O=C(CCc1ccc(F)cc1)c1cc(F)ccc1OCC(O)CN1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C28H29F2N3O5.ClH/c29-21-4-1-20(2-5-21)3-11-27(35)26-17-22(30)6-12-28(26)38-19-25(34)18-31-13-15-32(16-14-31)23-7-9-24(10-8-23)33(36)37;/h1-2,4-10,12,17,25,34H,3,11,13-16,18-19H2;1H
InChIKeyKUAHDURBONKDMS-UHFFFAOYSA-N
MW562.01 g/mol
LogP4.67
Rot. Bonds11

About 1-[5-fluoro-2-[2-hydroxy-3-[4-(4-nitrophenyl)piperazin-1-yl]propoxy]phenyl]-3-(4-fluorophenyl)propan-1-one;hydrochloride

1-[5-fluoro-2-[2-hydroxy-3-[4-(4-nitrophenyl)piperazin-1-yl]propoxy]phenyl]-3-(4-fluorophenyl)propan-1-one;hydrochloride (PubChem CID 57400835) has the molecular formula C28H30ClF2N3O5 and a molecular weight of 562.01 g/mol. Its IUPAC name is 1-[5-fluoro-2-[2-hydroxy-3-[4-(4-nitrophenyl)piperazin-1-yl]propoxy]phenyl]-3-(4-fluorophenyl)propan-1-one;hydrochloride.

Molecular Properties

Compound Name1-[5-fluoro-2-[2-hydroxy-3-[4-(4-nitrophenyl)piperazin-1-yl]propoxy]phenyl]-3-(4-fluorophenyl)propan-1-one;hydrochloride
PubChem CID57400835
Molecular FormulaC28H30ClF2N3O5
Molecular Weight562.01 g/mol
Exact Mass561.18
IUPAC Name1-[5-fluoro-2-[2-hydroxy-3-[4-(4-nitrophenyl)piperazin-1-yl]propoxy]phenyl]-3-(4-fluorophenyl)propan-1-one;hydrochloride
SMILESCl.O=C(CCc1ccc(F)cc1)c1cc(F)ccc1OCC(O)CN1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C28H29F2N3O5.ClH/c29-21-4-1-20(2-5-21)3-11-27(35)26-17-22(30)6-12-28(26)38-19-25(34)18-31-13-15-32(16-14-31)23-7-9-24(10-8-23)33(36)37;/h1-2,4-10,12,17,25,34H,3,11,13-16,18-19H2;1H
InChIKeyKUAHDURBONKDMS-UHFFFAOYSA-N
XLogP4.67
TPSA96.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.01
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-(4-fluorophenyl)-1-[2-[2-hydroxy-3-[4-(4-nitrophenyl)piperazin-1-yl]propoxy]phenyl]propan-1-one;hydrochloride
CID 57402524
1-[5-fluoro-2-[3-[4-(2-fluorophenyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]-3-(4-fluorophenyl)propan-1-one;hydrochloride
CID 57402598
1-[5-fluoro-2-[2-hydroxy-3-[4-(3-methoxyphenyl)piperazin-1-yl]propoxy]phenyl]-3-phenylpropan-1-one;hydrochloride
CID 57393814
1-[5-fluoro-2-[2-hydroxy-3-[4-(3-methoxyphenyl)piperazin-1-yl]propoxy]phenyl]-3-phenylpropan-1-one
CID 57393815
1-[2-[3-[4-(2-chlorophenyl)piperazin-1-yl]-2-hydroxypropoxy]-5-fluorophenyl]-3-phenylpropan-1-one;hydrochloride
CID 57402542
1-[5-fluoro-2-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]phenyl]-3-phenylpropan-1-one
CID 57390285
1-[5-fluoro-2-[2-hydroxy-3-[4-(2-methylphenyl)piperazin-1-yl]propoxy]phenyl]-3-phenylpropan-1-one
CID 57395583
3-(4-fluorophenyl)-1-[2-(2-hydroxy-3-piperidin-1-ylpropoxy)phenyl]propan-1-one;hydrochloride
CID 57400744
1-[4-(2,4-difluorophenyl)piperazin-1-yl]-3-(4-nitrophenoxy)propan-2-ol
CID 3865477
1-[2-[3-[4-(2-fluorophenyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]-3-phenylpropan-1-one
CID 57400740
[2-[3-[4-(4-fluorophenyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]-phenylmethanone
CID 10598951
1-(2,4-dibromophenoxy)-3-[4-(4-fluorophenyl)piperazin-1-yl]propan-2-ol;dihydrochloride
CID 45283643

Frequently Asked Questions

What is the IUPAC name of 1-[5-fluoro-2-[2-hydroxy-3-[4-(4-nitrophenyl)piperazin-1-yl]propoxy]phenyl]-3-(4-fluorophenyl)propan-1-one;hydrochloride?
The IUPAC name of 1-[5-fluoro-2-[2-hydroxy-3-[4-(4-nitrophenyl)piperazin-1-yl]propoxy]phenyl]-3-(4-fluorophenyl)propan-1-one;hydrochloride (CID 57400835) is 1-[5-fluoro-2-[2-hydroxy-3-[4-(4-nitrophenyl)piperazin-1-yl]propoxy]phenyl]-3-(4-fluorophenyl)propan-1-one;hydrochloride.
What is the SMILES notation for 1-[5-fluoro-2-[2-hydroxy-3-[4-(4-nitrophenyl)piperazin-1-yl]propoxy]phenyl]-3-(4-fluorophenyl)propan-1-one;hydrochloride?
The canonical SMILES for 1-[5-fluoro-2-[2-hydroxy-3-[4-(4-nitrophenyl)piperazin-1-yl]propoxy]phenyl]-3-(4-fluorophenyl)propan-1-one;hydrochloride is Cl.O=C(CCc1ccc(F)cc1)c1cc(F)ccc1OCC(O)CN1CCN(c2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of 1-[5-fluoro-2-[2-hydroxy-3-[4-(4-nitrophenyl)piperazin-1-yl]propoxy]phenyl]-3-(4-fluorophenyl)propan-1-one;hydrochloride?
The InChIKey is KUAHDURBONKDMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F2N3O5.ClH/c29-21-4-1-20(2-5-21)3-11-27(35)26-17-22(30)6-12-28(26)38-19-25(34)18-31-13-15-32(16-14-31)23-7-9-24(10-8-23)33(36)37;/h1-2,4-10,12,17,25,34H,3,11,13-16,18-19H2;1H.
What are the key properties of 1-[5-fluoro-2-[2-hydroxy-3-[4-(4-nitrophenyl)piperazin-1-yl]propoxy]phenyl]-3-(4-fluorophenyl)propan-1-one;hydrochloride?
1-[5-fluoro-2-[2-hydroxy-3-[4-(4-nitrophenyl)piperazin-1-yl]propoxy]phenyl]-3-(4-fluorophenyl)propan-1-one;hydrochloride has a molecular weight of 562.01 g/mol, XLogP of 4.67, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-fluoro-2-[2-hydroxy-3-[4-(4-nitrophenyl)piperazin-1-yl]propoxy]phenyl]-3-(4-fluorophenyl)propan-1-one;hydrochloride is sourced from PubChem (CID 57400835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).