3-[4-[3-(4-fluoro-N-(4-fluorophenyl)anilino)propyl]piperazin-1-yl]-1-phenylpropan-1-ol

C28H33F2N3O — CID 10344430

IUPAC3-[4-[3-(4-fluoro-N-(4-fluorophenyl)anilino)propyl]piperazin-1-yl]-1-phenylpropan-1-ol
SMILESOC(CCN1CCN(CCCN(c2ccc(F)cc2)c2ccc(F)cc2)CC1)c1ccccc1
InChIInChI=1S/C28H33F2N3O/c29-24-7-11-26(12-8-24)33(27-13-9-25(30)10-14-27)17-4-16-31-19-21-32(22-20-31)18-15-28(34)23-5-2-1-3-6-23/h1-3,5-14,28,34H,4,15-22H2
InChIKeyHPCHCQKXJNQWHO-UHFFFAOYSA-N
MW465.59 g/mol
LogP5.23
Rot. Bonds10

About 3-[4-[3-(4-fluoro-N-(4-fluorophenyl)anilino)propyl]piperazin-1-yl]-1-phenylpropan-1-ol

3-[4-[3-(4-fluoro-N-(4-fluorophenyl)anilino)propyl]piperazin-1-yl]-1-phenylpropan-1-ol (PubChem CID 10344430) has the molecular formula C28H33F2N3O and a molecular weight of 465.59 g/mol. Its IUPAC name is 3-[4-[3-(4-fluoro-N-(4-fluorophenyl)anilino)propyl]piperazin-1-yl]-1-phenylpropan-1-ol.

Molecular Properties

Compound Name3-[4-[3-(4-fluoro-N-(4-fluorophenyl)anilino)propyl]piperazin-1-yl]-1-phenylpropan-1-ol
PubChem CID10344430
Molecular FormulaC28H33F2N3O
Molecular Weight465.59 g/mol
Exact Mass465.26
IUPAC Name3-[4-[3-(4-fluoro-N-(4-fluorophenyl)anilino)propyl]piperazin-1-yl]-1-phenylpropan-1-ol
SMILESOC(CCN1CCN(CCCN(c2ccc(F)cc2)c2ccc(F)cc2)CC1)c1ccccc1
InChIInChI=1S/C28H33F2N3O/c29-24-7-11-26(12-8-24)33(27-13-9-25(30)10-14-27)17-4-16-31-19-21-32(22-20-31)18-15-28(34)23-5-2-1-3-6-23/h1-3,5-14,28,34H,4,15-22H2
InChIKeyHPCHCQKXJNQWHO-UHFFFAOYSA-N
XLogP5.23
TPSA29.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.59
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(1S)-1-(2-Fluorophenyl)-2-[4-(3-methylphenyl)piperazin-1-ium-1-yl]ethanol
CID 53350238
1-(4-Fluorophenyl)-2-[4-(2-fluorophenyl)piperazino]-1-ethanol
CID 2766998
4-[(4aR,9bR)-8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]-1-(4-fluorophenyl)butan-1-ol
CID 12666047
(1R)-4-[(4aR,9bR)-8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]-1-(4-fluorophenyl)butan-1-ol
CID 12666048
4-[(4aR,9bR)-8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]-1-phenylbutan-1-ol
CID 44306179
1-Phenyl-2-(4-phenylpiperazino)-1-ethanol
CID 247570
3-(4-(4-Fluorophenyl)piperazin-1-yl)-1-phenylpropan-1-ol
CID 10805222
(1R)-4-[(4aS,9bS)-8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]-1-(4-fluorophenyl)butan-1-ol
CID 12666052
4-[(4aS,9bR)-8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]-1-(4-fluorophenyl)butan-1-ol
CID 12666053
4-[(4aS,9bR)-5-phenyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]-1-(4-fluorophenyl)butan-1-ol
CID 13014402
(S)-1-(4-(3-(bis(4-fluorophenyl)amino)propyl)piperazin-1-yl)-3-phenylpropan-2-ol
CID 25032702
4-[(4aR,9bR)-8-fluoro-5-phenyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]-1-(4-fluorophenyl)butan-1-ol
CID 44306063

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-(4-fluoro-N-(4-fluorophenyl)anilino)propyl]piperazin-1-yl]-1-phenylpropan-1-ol?
The IUPAC name of 3-[4-[3-(4-fluoro-N-(4-fluorophenyl)anilino)propyl]piperazin-1-yl]-1-phenylpropan-1-ol (CID 10344430) is 3-[4-[3-(4-fluoro-N-(4-fluorophenyl)anilino)propyl]piperazin-1-yl]-1-phenylpropan-1-ol.
What is the SMILES notation for 3-[4-[3-(4-fluoro-N-(4-fluorophenyl)anilino)propyl]piperazin-1-yl]-1-phenylpropan-1-ol?
The canonical SMILES for 3-[4-[3-(4-fluoro-N-(4-fluorophenyl)anilino)propyl]piperazin-1-yl]-1-phenylpropan-1-ol is OC(CCN1CCN(CCCN(c2ccc(F)cc2)c2ccc(F)cc2)CC1)c1ccccc1.
What is the InChIKey of 3-[4-[3-(4-fluoro-N-(4-fluorophenyl)anilino)propyl]piperazin-1-yl]-1-phenylpropan-1-ol?
The InChIKey is HPCHCQKXJNQWHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33F2N3O/c29-24-7-11-26(12-8-24)33(27-13-9-25(30)10-14-27)17-4-16-31-19-21-32(22-20-31)18-15-28(34)23-5-2-1-3-6-23/h1-3,5-14,28,34H,4,15-22H2.
What are the key properties of 3-[4-[3-(4-fluoro-N-(4-fluorophenyl)anilino)propyl]piperazin-1-yl]-1-phenylpropan-1-ol?
3-[4-[3-(4-fluoro-N-(4-fluorophenyl)anilino)propyl]piperazin-1-yl]-1-phenylpropan-1-ol has a molecular weight of 465.59 g/mol, XLogP of 5.23, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-(4-fluoro-N-(4-fluorophenyl)anilino)propyl]piperazin-1-yl]-1-phenylpropan-1-ol is sourced from PubChem (CID 10344430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).