(2S)-1-[(3R)-4-[2-chloro-4-[(2R)-2-hydroxypropoxy]phenyl]-3-(4-fluorophenyl)piperazin-1-yl]-2-(4-methylphenyl)propan-2-ol

C29H34ClFN2O3 — CID 71038931

IUPAC(2S)-1-[(3R)-4-[2-chloro-4-[(2R)-2-hydroxypropoxy]phenyl]-3-(4-fluorophenyl)piperazin-1-yl]-2-(4-methylphenyl)propan-2-ol
SMILESCc1ccc([C@](C)(O)CN2CCN(c3ccc(OC[C@@H](C)O)cc3Cl)[C@H](c3ccc(F)cc3)C2)cc1
InChIInChI=1S/C29H34ClFN2O3/c1-20-4-8-23(9-5-20)29(3,35)19-32-14-15-33(28(17-32)22-6-10-24(31)11-7-22)27-13-12-25(16-26(27)30)36-18-21(2)34/h4-13,16,21,28,34-35H,14-15,17-19H2,1-3H3/t21-,28+,29-/m1/s1
InChIKeyCMWOIDOOQNFJKG-SPTGULJVSA-N
MW513.05 g/mol
LogP5.32
Rot. Bonds8

About (2S)-1-[(3R)-4-[2-chloro-4-[(2R)-2-hydroxypropoxy]phenyl]-3-(4-fluorophenyl)piperazin-1-yl]-2-(4-methylphenyl)propan-2-ol

(2S)-1-[(3R)-4-[2-chloro-4-[(2R)-2-hydroxypropoxy]phenyl]-3-(4-fluorophenyl)piperazin-1-yl]-2-(4-methylphenyl)propan-2-ol (PubChem CID 71038931) has the molecular formula C29H34ClFN2O3 and a molecular weight of 513.05 g/mol. Its IUPAC name is (2S)-1-[(3R)-4-[2-chloro-4-[(2R)-2-hydroxypropoxy]phenyl]-3-(4-fluorophenyl)piperazin-1-yl]-2-(4-methylphenyl)propan-2-ol.

Molecular Properties

Compound Name(2S)-1-[(3R)-4-[2-chloro-4-[(2R)-2-hydroxypropoxy]phenyl]-3-(4-fluorophenyl)piperazin-1-yl]-2-(4-methylphenyl)propan-2-ol
PubChem CID71038931
Molecular FormulaC29H34ClFN2O3
Molecular Weight513.05 g/mol
Exact Mass512.22
IUPAC Name(2S)-1-[(3R)-4-[2-chloro-4-[(2R)-2-hydroxypropoxy]phenyl]-3-(4-fluorophenyl)piperazin-1-yl]-2-(4-methylphenyl)propan-2-ol
SMILESCc1ccc([C@](C)(O)CN2CCN(c3ccc(OC[C@@H](C)O)cc3Cl)[C@H](c3ccc(F)cc3)C2)cc1
InChIInChI=1S/C29H34ClFN2O3/c1-20-4-8-23(9-5-20)29(3,35)19-32-14-15-33(28(17-32)22-6-10-24(31)11-7-22)27-13-12-25(16-26(27)30)36-18-21(2)34/h4-13,16,21,28,34-35H,14-15,17-19H2,1-3H3/t21-,28+,29-/m1/s1
InChIKeyCMWOIDOOQNFJKG-SPTGULJVSA-N
XLogP5.32
TPSA56.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.05
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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)-4-[2-chloro-4-[(2R)-2-hydroxypropoxy]phenyl]-3-(4-fluorophenyl)piperazin-1-yl]-2-(4-methylphenyl)propan-2-ol?
The IUPAC name of (2S)-1-[(3R)-4-[2-chloro-4-[(2R)-2-hydroxypropoxy]phenyl]-3-(4-fluorophenyl)piperazin-1-yl]-2-(4-methylphenyl)propan-2-ol (CID 71038931) is (2S)-1-[(3R)-4-[2-chloro-4-[(2R)-2-hydroxypropoxy]phenyl]-3-(4-fluorophenyl)piperazin-1-yl]-2-(4-methylphenyl)propan-2-ol.
What is the SMILES notation for (2S)-1-[(3R)-4-[2-chloro-4-[(2R)-2-hydroxypropoxy]phenyl]-3-(4-fluorophenyl)piperazin-1-yl]-2-(4-methylphenyl)propan-2-ol?
The canonical SMILES for (2S)-1-[(3R)-4-[2-chloro-4-[(2R)-2-hydroxypropoxy]phenyl]-3-(4-fluorophenyl)piperazin-1-yl]-2-(4-methylphenyl)propan-2-ol is Cc1ccc([C@](C)(O)CN2CCN(c3ccc(OC[C@@H](C)O)cc3Cl)[C@H](c3ccc(F)cc3)C2)cc1.
What is the InChIKey of (2S)-1-[(3R)-4-[2-chloro-4-[(2R)-2-hydroxypropoxy]phenyl]-3-(4-fluorophenyl)piperazin-1-yl]-2-(4-methylphenyl)propan-2-ol?
The InChIKey is CMWOIDOOQNFJKG-SPTGULJVSA-N. The full InChI is InChI=1S/C29H34ClFN2O3/c1-20-4-8-23(9-5-20)29(3,35)19-32-14-15-33(28(17-32)22-6-10-24(31)11-7-22)27-13-12-25(16-26(27)30)36-18-21(2)34/h4-13,16,21,28,34-35H,14-15,17-19H2,1-3H3/t21-,28+,29-/m1/s1.
What are the key properties of (2S)-1-[(3R)-4-[2-chloro-4-[(2R)-2-hydroxypropoxy]phenyl]-3-(4-fluorophenyl)piperazin-1-yl]-2-(4-methylphenyl)propan-2-ol?
(2S)-1-[(3R)-4-[2-chloro-4-[(2R)-2-hydroxypropoxy]phenyl]-3-(4-fluorophenyl)piperazin-1-yl]-2-(4-methylphenyl)propan-2-ol has a molecular weight of 513.05 g/mol, XLogP of 5.32, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(3R)-4-[2-chloro-4-[(2R)-2-hydroxypropoxy]phenyl]-3-(4-fluorophenyl)piperazin-1-yl]-2-(4-methylphenyl)propan-2-ol is sourced from PubChem (CID 71038931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).