4-[(1S)-1-[(3R)-4-[2-chloro-4-(2-hydroxyethoxy)phenyl]-3-(4-fluorophenyl)piperazin-1-yl]-2-hydroxyethyl]benzonitrile

C27H27ClFN3O3 — CID 25165553

IUPAC4-[(1S)-1-[(3R)-4-[2-chloro-4-(2-hydroxyethoxy)phenyl]-3-(4-fluorophenyl)piperazin-1-yl]-2-hydroxyethyl]benzonitrile
SMILESN#Cc1ccc([C@@H](CO)N2CCN(c3ccc(OCCO)cc3Cl)[C@H](c3ccc(F)cc3)C2)cc1
InChIInChI=1S/C27H27ClFN3O3/c28-24-15-23(35-14-13-33)9-10-25(24)32-12-11-31(17-26(32)20-5-7-22(29)8-6-20)27(18-34)21-3-1-19(16-30)2-4-21/h1-10,15,26-27,33-34H,11-14,17-18H2/t26-,27+/m0/s1
InChIKeyJVCGMJLPTMVSDS-RRPNLBNLSA-N
MW495.98 g/mol
LogP4.32
Rot. Bonds8

About 4-[(1S)-1-[(3R)-4-[2-chloro-4-(2-hydroxyethoxy)phenyl]-3-(4-fluorophenyl)piperazin-1-yl]-2-hydroxyethyl]benzonitrile

4-[(1S)-1-[(3R)-4-[2-chloro-4-(2-hydroxyethoxy)phenyl]-3-(4-fluorophenyl)piperazin-1-yl]-2-hydroxyethyl]benzonitrile (PubChem CID 25165553) has the molecular formula C27H27ClFN3O3 and a molecular weight of 495.98 g/mol. Its IUPAC name is 4-[(1S)-1-[(3R)-4-[2-chloro-4-(2-hydroxyethoxy)phenyl]-3-(4-fluorophenyl)piperazin-1-yl]-2-hydroxyethyl]benzonitrile.

Molecular Properties

Compound Name4-[(1S)-1-[(3R)-4-[2-chloro-4-(2-hydroxyethoxy)phenyl]-3-(4-fluorophenyl)piperazin-1-yl]-2-hydroxyethyl]benzonitrile
PubChem CID25165553
Molecular FormulaC27H27ClFN3O3
Molecular Weight495.98 g/mol
Exact Mass495.17
IUPAC Name4-[(1S)-1-[(3R)-4-[2-chloro-4-(2-hydroxyethoxy)phenyl]-3-(4-fluorophenyl)piperazin-1-yl]-2-hydroxyethyl]benzonitrile
SMILESN#Cc1ccc([C@@H](CO)N2CCN(c3ccc(OCCO)cc3Cl)[C@H](c3ccc(F)cc3)C2)cc1
InChIInChI=1S/C27H27ClFN3O3/c28-24-15-23(35-14-13-33)9-10-25(24)32-12-11-31(17-26(32)20-5-7-22(29)8-6-20)27(18-34)21-3-1-19(16-30)2-4-21/h1-10,15,26-27,33-34H,11-14,17-18H2/t26-,27+/m0/s1
InChIKeyJVCGMJLPTMVSDS-RRPNLBNLSA-N
XLogP4.32
TPSA79.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.98
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[[(3R)-4-[2-chloro-4-(2-hydroxyethoxy)phenyl]-3-(4-cyanophenyl)piperazin-1-yl]methyl]benzonitrile
CID 71021295
4-[2-[(3R)-4-[2-chloro-4-(2-hydroxyethoxy)phenyl]-3-(4-chlorophenyl)piperazin-1-yl]-1-nitrosoethyl]benzonitrile
CID 90775874
4-[C-[(3R)-4-[2-chloro-4-(2-hydroxyethoxy)phenyl]-3-(4-chlorophenyl)piperazin-1-yl]-N-hydroxycarbonimidoyl]benzonitrile
CID 90787921
6-[(1S)-1-[(3R)-4-[2-cyano-4-(2-hydroxyethoxy)phenyl]-3-[4-(iodomethyl)phenyl]piperazin-1-yl]-2-hydroxyethyl]pyridine-3-carbonitrile
CID 89392704
methyl 4-[1-[4-[2-chloro-4-(2-hydroxyethoxy)phenyl]-3-(4-chlorophenyl)piperazin-1-yl]ethyl]benzoate
CID 71231331
6-[(1S)-1-[(3R)-3-(4-chlorophenyl)-4-(2-fluoro-4-methoxyphenyl)piperazin-1-yl]-2-hydroxyethyl]pyridine-3-carbonitrile
CID 123752217
4-[1-[4-(2-chloro-4-ethynylphenyl)-3-(4-chlorophenyl)piperazin-1-yl]propyl]benzonitrile
CID 89446264
4-[(1S)-1-[(3R)-3-(4-chlorophenyl)-4-[4-(2-hydroxyethyl)phenyl]piperazin-1-yl]-2-hydroxyethyl]benzonitrile
CID 123217297
2-[3-chloro-4-[(2R)-2-(4-chlorophenyl)piperazin-1-yl]phenoxy]ethanol;2-[3-chloro-4-[(2S)-2-methylpiperazin-1-yl]phenoxy]ethanol
CID 160977996
4-[(1S)-1-[(3R,5S)-4-(2-chloro-4-methylphenyl)-3-(4-chlorophenyl)-5-methylpiperazin-1-yl]-2-hydroxyethyl]benzonitrile
CID 71231342
4-[2-[(3R)-4-[2-chloro-4-(2-hydroxypropoxy)phenyl]-3-(4-chlorophenyl)piperazin-1-yl]ethyl]benzonitrile
CID 71021341
4-[1-[4-(2-chloro-4-methylphenyl)-3-(4-chlorophenyl)piperazin-1-yl]-2-hydroxyethyl]benzonitrile;1-[4-(2-chloro-4-methylphenyl)-3-(4-chlorophenyl)piperazin-1-yl]-2-phenylpropan-2-ol;bis(2-[2-(4-chlorophenyl)-4-[2-(4-cyanophenyl)-2-hydroxyethyl]piperazin-1-yl]-5-methylbenzonitrile)
CID 161092334

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-[(3R)-4-[2-chloro-4-(2-hydroxyethoxy)phenyl]-3-(4-fluorophenyl)piperazin-1-yl]-2-hydroxyethyl]benzonitrile?
The IUPAC name of 4-[(1S)-1-[(3R)-4-[2-chloro-4-(2-hydroxyethoxy)phenyl]-3-(4-fluorophenyl)piperazin-1-yl]-2-hydroxyethyl]benzonitrile (CID 25165553) is 4-[(1S)-1-[(3R)-4-[2-chloro-4-(2-hydroxyethoxy)phenyl]-3-(4-fluorophenyl)piperazin-1-yl]-2-hydroxyethyl]benzonitrile.
What is the SMILES notation for 4-[(1S)-1-[(3R)-4-[2-chloro-4-(2-hydroxyethoxy)phenyl]-3-(4-fluorophenyl)piperazin-1-yl]-2-hydroxyethyl]benzonitrile?
The canonical SMILES for 4-[(1S)-1-[(3R)-4-[2-chloro-4-(2-hydroxyethoxy)phenyl]-3-(4-fluorophenyl)piperazin-1-yl]-2-hydroxyethyl]benzonitrile is N#Cc1ccc([C@@H](CO)N2CCN(c3ccc(OCCO)cc3Cl)[C@H](c3ccc(F)cc3)C2)cc1.
What is the InChIKey of 4-[(1S)-1-[(3R)-4-[2-chloro-4-(2-hydroxyethoxy)phenyl]-3-(4-fluorophenyl)piperazin-1-yl]-2-hydroxyethyl]benzonitrile?
The InChIKey is JVCGMJLPTMVSDS-RRPNLBNLSA-N. The full InChI is InChI=1S/C27H27ClFN3O3/c28-24-15-23(35-14-13-33)9-10-25(24)32-12-11-31(17-26(32)20-5-7-22(29)8-6-20)27(18-34)21-3-1-19(16-30)2-4-21/h1-10,15,26-27,33-34H,11-14,17-18H2/t26-,27+/m0/s1.
What are the key properties of 4-[(1S)-1-[(3R)-4-[2-chloro-4-(2-hydroxyethoxy)phenyl]-3-(4-fluorophenyl)piperazin-1-yl]-2-hydroxyethyl]benzonitrile?
4-[(1S)-1-[(3R)-4-[2-chloro-4-(2-hydroxyethoxy)phenyl]-3-(4-fluorophenyl)piperazin-1-yl]-2-hydroxyethyl]benzonitrile has a molecular weight of 495.98 g/mol, XLogP of 4.32, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-1-[(3R)-4-[2-chloro-4-(2-hydroxyethoxy)phenyl]-3-(4-fluorophenyl)piperazin-1-yl]-2-hydroxyethyl]benzonitrile is sourced from PubChem (CID 25165553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).