(2R,3S)-2-(4-butoxyphenyl)-4-[4-(2-fluorophenyl)piperazin-1-yl]-3-phenylbutan-2-ol

C30H37FN2O2 — CID 94826410

IUPAC(2R,3S)-2-(4-butoxyphenyl)-4-[4-(2-fluorophenyl)piperazin-1-yl]-3-phenylbutan-2-ol
SMILESCCCCOc1ccc([C@](C)(O)[C@H](CN2CCN(c3ccccc3F)CC2)c2ccccc2)cc1
InChIInChI=1S/C30H37FN2O2/c1-3-4-22-35-26-16-14-25(15-17-26)30(2,34)27(24-10-6-5-7-11-24)23-32-18-20-33(21-19-32)29-13-9-8-12-28(29)31/h5-17,27,34H,3-4,18-23H2,1-2H3/t27-,30+/m1/s1
InChIKeyCGRKRCYATSPLET-OFSOJUDTSA-N
MW476.64 g/mol
LogP5.82
Rot. Bonds10

About (2R,3S)-2-(4-butoxyphenyl)-4-[4-(2-fluorophenyl)piperazin-1-yl]-3-phenylbutan-2-ol

(2R,3S)-2-(4-butoxyphenyl)-4-[4-(2-fluorophenyl)piperazin-1-yl]-3-phenylbutan-2-ol (PubChem CID 94826410) has the molecular formula C30H37FN2O2 and a molecular weight of 476.64 g/mol. Its IUPAC name is (2R,3S)-2-(4-butoxyphenyl)-4-[4-(2-fluorophenyl)piperazin-1-yl]-3-phenylbutan-2-ol.

Molecular Properties

Compound Name(2R,3S)-2-(4-butoxyphenyl)-4-[4-(2-fluorophenyl)piperazin-1-yl]-3-phenylbutan-2-ol
PubChem CID94826410
Molecular FormulaC30H37FN2O2
Molecular Weight476.64 g/mol
Exact Mass476.28
IUPAC Name(2R,3S)-2-(4-butoxyphenyl)-4-[4-(2-fluorophenyl)piperazin-1-yl]-3-phenylbutan-2-ol
SMILESCCCCOc1ccc([C@](C)(O)[C@H](CN2CCN(c3ccccc3F)CC2)c2ccccc2)cc1
InChIInChI=1S/C30H37FN2O2/c1-3-4-22-35-26-16-14-25(15-17-26)30(2,34)27(24-10-6-5-7-11-24)23-32-18-20-33(21-19-32)29-13-9-8-12-28(29)31/h5-17,27,34H,3-4,18-23H2,1-2H3/t27-,30+/m1/s1
InChIKeyCGRKRCYATSPLET-OFSOJUDTSA-N
XLogP5.82
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.64
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-(4-butoxyphenyl)-4-[4-(2-fluorophenyl)piperazin-1-yl]-3-phenylbutan-2-ol?
The IUPAC name of (2R,3S)-2-(4-butoxyphenyl)-4-[4-(2-fluorophenyl)piperazin-1-yl]-3-phenylbutan-2-ol (CID 94826410) is (2R,3S)-2-(4-butoxyphenyl)-4-[4-(2-fluorophenyl)piperazin-1-yl]-3-phenylbutan-2-ol.
What is the SMILES notation for (2R,3S)-2-(4-butoxyphenyl)-4-[4-(2-fluorophenyl)piperazin-1-yl]-3-phenylbutan-2-ol?
The canonical SMILES for (2R,3S)-2-(4-butoxyphenyl)-4-[4-(2-fluorophenyl)piperazin-1-yl]-3-phenylbutan-2-ol is CCCCOc1ccc([C@](C)(O)[C@H](CN2CCN(c3ccccc3F)CC2)c2ccccc2)cc1.
What is the InChIKey of (2R,3S)-2-(4-butoxyphenyl)-4-[4-(2-fluorophenyl)piperazin-1-yl]-3-phenylbutan-2-ol?
The InChIKey is CGRKRCYATSPLET-OFSOJUDTSA-N. The full InChI is InChI=1S/C30H37FN2O2/c1-3-4-22-35-26-16-14-25(15-17-26)30(2,34)27(24-10-6-5-7-11-24)23-32-18-20-33(21-19-32)29-13-9-8-12-28(29)31/h5-17,27,34H,3-4,18-23H2,1-2H3/t27-,30+/m1/s1.
What are the key properties of (2R,3S)-2-(4-butoxyphenyl)-4-[4-(2-fluorophenyl)piperazin-1-yl]-3-phenylbutan-2-ol?
(2R,3S)-2-(4-butoxyphenyl)-4-[4-(2-fluorophenyl)piperazin-1-yl]-3-phenylbutan-2-ol has a molecular weight of 476.64 g/mol, XLogP of 5.82, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-(4-butoxyphenyl)-4-[4-(2-fluorophenyl)piperazin-1-yl]-3-phenylbutan-2-ol is sourced from PubChem (CID 94826410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).