(2S)-1-[(3R)-3-(4-chlorophenyl)-4-[2-fluoro-4-(2-hydroxyethoxy)phenyl]piperazin-1-yl]-2-[6-(hydroxymethyl)-3-pyridinyl]propan-2-ol

C27H31ClFN3O4 — CID 25164346

IUPAC(2S)-1-[(3R)-3-(4-chlorophenyl)-4-[2-fluoro-4-(2-hydroxyethoxy)phenyl]piperazin-1-yl]-2-[6-(hydroxymethyl)-3-pyridinyl]propan-2-ol
SMILESC[C@@](O)(CN1CCN(c2ccc(OCCO)cc2F)[C@H](c2ccc(Cl)cc2)C1)c1ccc(CO)nc1
InChIInChI=1S/C27H31ClFN3O4/c1-27(35,20-4-7-22(17-34)30-15-20)18-31-10-11-32(26(16-31)19-2-5-21(28)6-3-19)25-9-8-23(14-24(25)29)36-13-12-33/h2-9,14-15,26,33-35H,10-13,16-18H2,1H3/t26-,27+/m0/s1
InChIKeyXEINSTHVCRABOV-RRPNLBNLSA-N
MW516.01 g/mol
LogP3.51
Rot. Bonds9

About (2S)-1-[(3R)-3-(4-chlorophenyl)-4-[2-fluoro-4-(2-hydroxyethoxy)phenyl]piperazin-1-yl]-2-[6-(hydroxymethyl)-3-pyridinyl]propan-2-ol

(2S)-1-[(3R)-3-(4-chlorophenyl)-4-[2-fluoro-4-(2-hydroxyethoxy)phenyl]piperazin-1-yl]-2-[6-(hydroxymethyl)-3-pyridinyl]propan-2-ol (PubChem CID 25164346) has the molecular formula C27H31ClFN3O4 and a molecular weight of 516.01 g/mol. Its IUPAC name is (2S)-1-[(3R)-3-(4-chlorophenyl)-4-[2-fluoro-4-(2-hydroxyethoxy)phenyl]piperazin-1-yl]-2-[6-(hydroxymethyl)-3-pyridinyl]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-[(3R)-3-(4-chlorophenyl)-4-[2-fluoro-4-(2-hydroxyethoxy)phenyl]piperazin-1-yl]-2-[6-(hydroxymethyl)-3-pyridinyl]propan-2-ol
PubChem CID25164346
Molecular FormulaC27H31ClFN3O4
Molecular Weight516.01 g/mol
Exact Mass515.20
IUPAC Name(2S)-1-[(3R)-3-(4-chlorophenyl)-4-[2-fluoro-4-(2-hydroxyethoxy)phenyl]piperazin-1-yl]-2-[6-(hydroxymethyl)-3-pyridinyl]propan-2-ol
SMILESC[C@@](O)(CN1CCN(c2ccc(OCCO)cc2F)[C@H](c2ccc(Cl)cc2)C1)c1ccc(CO)nc1
InChIInChI=1S/C27H31ClFN3O4/c1-27(35,20-4-7-22(17-34)30-15-20)18-31-10-11-32(26(16-31)19-2-5-21(28)6-3-19)25-9-8-23(14-24(25)29)36-13-12-33/h2-9,14-15,26,33-35H,10-13,16-18H2,1H3/t26-,27+/m0/s1
InChIKeyXEINSTHVCRABOV-RRPNLBNLSA-N
XLogP3.51
TPSA89.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.01
LogP ≤ 53.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(3R)-3-(4-chlorophenyl)-4-[2-fluoro-4-(2-hydroxyethoxy)phenyl]piperazin-1-yl]-2-[6-(hydroxymethyl)-3-pyridinyl]propan-2-ol?
The IUPAC name of (2S)-1-[(3R)-3-(4-chlorophenyl)-4-[2-fluoro-4-(2-hydroxyethoxy)phenyl]piperazin-1-yl]-2-[6-(hydroxymethyl)-3-pyridinyl]propan-2-ol (CID 25164346) is (2S)-1-[(3R)-3-(4-chlorophenyl)-4-[2-fluoro-4-(2-hydroxyethoxy)phenyl]piperazin-1-yl]-2-[6-(hydroxymethyl)-3-pyridinyl]propan-2-ol.
What is the SMILES notation for (2S)-1-[(3R)-3-(4-chlorophenyl)-4-[2-fluoro-4-(2-hydroxyethoxy)phenyl]piperazin-1-yl]-2-[6-(hydroxymethyl)-3-pyridinyl]propan-2-ol?
The canonical SMILES for (2S)-1-[(3R)-3-(4-chlorophenyl)-4-[2-fluoro-4-(2-hydroxyethoxy)phenyl]piperazin-1-yl]-2-[6-(hydroxymethyl)-3-pyridinyl]propan-2-ol is C[C@@](O)(CN1CCN(c2ccc(OCCO)cc2F)[C@H](c2ccc(Cl)cc2)C1)c1ccc(CO)nc1.
What is the InChIKey of (2S)-1-[(3R)-3-(4-chlorophenyl)-4-[2-fluoro-4-(2-hydroxyethoxy)phenyl]piperazin-1-yl]-2-[6-(hydroxymethyl)-3-pyridinyl]propan-2-ol?
The InChIKey is XEINSTHVCRABOV-RRPNLBNLSA-N. The full InChI is InChI=1S/C27H31ClFN3O4/c1-27(35,20-4-7-22(17-34)30-15-20)18-31-10-11-32(26(16-31)19-2-5-21(28)6-3-19)25-9-8-23(14-24(25)29)36-13-12-33/h2-9,14-15,26,33-35H,10-13,16-18H2,1H3/t26-,27+/m0/s1.
What are the key properties of (2S)-1-[(3R)-3-(4-chlorophenyl)-4-[2-fluoro-4-(2-hydroxyethoxy)phenyl]piperazin-1-yl]-2-[6-(hydroxymethyl)-3-pyridinyl]propan-2-ol?
(2S)-1-[(3R)-3-(4-chlorophenyl)-4-[2-fluoro-4-(2-hydroxyethoxy)phenyl]piperazin-1-yl]-2-[6-(hydroxymethyl)-3-pyridinyl]propan-2-ol has a molecular weight of 516.01 g/mol, XLogP of 3.51, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(3R)-3-(4-chlorophenyl)-4-[2-fluoro-4-(2-hydroxyethoxy)phenyl]piperazin-1-yl]-2-[6-(hydroxymethyl)-3-pyridinyl]propan-2-ol is sourced from PubChem (CID 25164346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).