(3S)-3-[4-[[4-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid

C30H31FN2O3 — CID 86279701

IUPAC(3S)-3-[4-[[4-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid
SMILESCC#C[C@@H](CC(=O)O)c1ccc(OCc2ccc(CN3CCN(c4ccc(F)cc4)CC3)cc2)cc1
InChIInChI=1S/C30H31FN2O3/c1-2-3-26(20-30(34)35)25-8-14-29(15-9-25)36-22-24-6-4-23(5-7-24)21-32-16-18-33(19-17-32)28-12-10-27(31)11-13-28/h4-15,26H,16-22H2,1H3,(H,34,35)/t26-/m0/s1
InChIKeyAVVDTZVMFXUHED-SANMLTNESA-N
MW486.59 g/mol
LogP5.31
Rot. Bonds9

About (3S)-3-[4-[[4-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid

(3S)-3-[4-[[4-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid (PubChem CID 86279701) has the molecular formula C30H31FN2O3 and a molecular weight of 486.59 g/mol. Its IUPAC name is (3S)-3-[4-[[4-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid.

Molecular Properties

Compound Name(3S)-3-[4-[[4-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid
PubChem CID86279701
Molecular FormulaC30H31FN2O3
Molecular Weight486.59 g/mol
Exact Mass486.23
IUPAC Name(3S)-3-[4-[[4-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid
SMILESCC#C[C@@H](CC(=O)O)c1ccc(OCc2ccc(CN3CCN(c4ccc(F)cc4)CC3)cc2)cc1
InChIInChI=1S/C30H31FN2O3/c1-2-3-26(20-30(34)35)25-8-14-29(15-9-25)36-22-24-6-4-23(5-7-24)21-32-16-18-33(19-17-32)28-12-10-27(31)11-13-28/h4-15,26H,16-22H2,1H3,(H,34,35)/t26-/m0/s1
InChIKeyAVVDTZVMFXUHED-SANMLTNESA-N
XLogP5.31
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.59
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3S)-3-[4-[[4-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid with MolForge

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Related Compounds

(3S)-3-[4-[[4-[(1-phenylspiro[2H-indole-3,4'-piperidine]-1'-yl)methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid
CID 67087095
(3S)-3-[4-[[4-[[1-methyl-5-(trifluoromethyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid
CID 67087100
(3S)-3-[4-[[4-[(1-methylspiro[2H-indole-3,4'-piperidine]-1'-yl)methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid
CID 51357276
(3S)-3-[4-[[4-[(5-methoxy-1-methylspiro[2H-indole-3,4'-piperidine]-1'-yl)methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid
CID 67087160
(3S)-3-[4-[[4-[(1,5-dimethylspiro[2H-indole-3,4'-piperidine]-1'-yl)methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid
CID 67087173
US10676458, Example 20
CID 141642091
1-[1-(4-Fluoro-phenyl)-piperidin-4-yl]-4-(4-methoxy-phenoxy)-4-phenyl-butan-1-one
CID 44367379
4-(2-Fluoro-phenoxy)-1-[1-(4-fluoro-phenyl)-piperidin-4-yl]-4-phenyl-butan-1-one
CID 44367683
3-[4-[[4-[4-(4-Fluorophenyl)piperazine-1-carbonyl]phenyl]methoxy]phenyl]hex-4-ynoic acid
CID 145958971
(3S)-3-[2-fluoro-4-[[4-(spiro[indene-1,4'-piperidine]-1'-ylmethyl)phenyl]methoxy]phenyl]hex-4-ynoic acid
CID 162666840
(3R)-3-[2-fluoro-4-[[4-(spiro[indene-1,4'-piperidine]-1'-ylmethyl)phenyl]methoxy]phenyl]hex-4-ynoic acid
CID 162667620
(3S)-3-[4-[[3-fluoro-4-(spiro[indene-1,4'-piperidine]-1'-ylmethyl)phenyl]methoxy]phenyl]hex-4-ynoic acid
CID 162674998

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[4-[[4-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid?
The IUPAC name of (3S)-3-[4-[[4-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid (CID 86279701) is (3S)-3-[4-[[4-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid.
What is the SMILES notation for (3S)-3-[4-[[4-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid?
The canonical SMILES for (3S)-3-[4-[[4-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid is CC#C[C@@H](CC(=O)O)c1ccc(OCc2ccc(CN3CCN(c4ccc(F)cc4)CC3)cc2)cc1.
What is the InChIKey of (3S)-3-[4-[[4-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid?
The InChIKey is AVVDTZVMFXUHED-SANMLTNESA-N. The full InChI is InChI=1S/C30H31FN2O3/c1-2-3-26(20-30(34)35)25-8-14-29(15-9-25)36-22-24-6-4-23(5-7-24)21-32-16-18-33(19-17-32)28-12-10-27(31)11-13-28/h4-15,26H,16-22H2,1H3,(H,34,35)/t26-/m0/s1.
What are the key properties of (3S)-3-[4-[[4-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid?
(3S)-3-[4-[[4-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid has a molecular weight of 486.59 g/mol, XLogP of 5.31, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[4-[[4-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid is sourced from PubChem (CID 86279701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).