(3S)-3-[4-[[4-[[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]phenyl]methoxy]phenyl]hex-4-ynoate

C31H30F3N2O3- — CID 146047756

IUPAC(3S)-3-[4-[[4-[[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]phenyl]methoxy]phenyl]hex-4-ynoate
SMILESCC#C[C@@H](CC(=O)[O-])c1ccc(OCc2ccc(CN3CCN(c4ccc(C(F)(F)F)cc4)CC3)cc2)cc1
InChIInChI=1S/C31H31F3N2O3/c1-2-3-26(20-30(37)38)25-8-14-29(15-9-25)39-22-24-6-4-23(5-7-24)21-35-16-18-36(19-17-35)28-12-10-27(11-13-28)31(32,33)34/h4-15,26H,16-22H2,1H3,(H,37,38)/p-1/t26-/m0/s1
InChIKeyHXBHDQRSGAFFQN-SANMLTNESA-M
MW535.59 g/mol
LogP4.85
Rot. Bonds9

About (3S)-3-[4-[[4-[[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]phenyl]methoxy]phenyl]hex-4-ynoate

(3S)-3-[4-[[4-[[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]phenyl]methoxy]phenyl]hex-4-ynoate (PubChem CID 146047756) has the molecular formula C31H30F3N2O3- and a molecular weight of 535.59 g/mol. Its IUPAC name is (3S)-3-[4-[[4-[[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]phenyl]methoxy]phenyl]hex-4-ynoate.

Molecular Properties

Compound Name(3S)-3-[4-[[4-[[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]phenyl]methoxy]phenyl]hex-4-ynoate
PubChem CID146047756
Molecular FormulaC31H30F3N2O3-
Molecular Weight535.59 g/mol
Exact Mass535.22
IUPAC Name(3S)-3-[4-[[4-[[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]phenyl]methoxy]phenyl]hex-4-ynoate
SMILESCC#C[C@@H](CC(=O)[O-])c1ccc(OCc2ccc(CN3CCN(c4ccc(C(F)(F)F)cc4)CC3)cc2)cc1
InChIInChI=1S/C31H31F3N2O3/c1-2-3-26(20-30(37)38)25-8-14-29(15-9-25)39-22-24-6-4-23(5-7-24)21-35-16-18-36(19-17-35)28-12-10-27(11-13-28)31(32,33)34/h4-15,26H,16-22H2,1H3,(H,37,38)/p-1/t26-/m0/s1
InChIKeyHXBHDQRSGAFFQN-SANMLTNESA-M
XLogP4.85
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.59
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3S)-3-[4-[[4-[[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]phenyl]methoxy]phenyl]hex-4-ynoate with MolForge

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Related Compounds

(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-[(1,5-dimethylspiro[2H-indole-3,4'-piperidine]-1'-yl)methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid
CID 67087173
methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-[4-(trifluoromethoxy)phenyl]phenyl]methyl]amino]phenyl]prop-2-enoate
CID 11135300
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-[4-[[4-[(1-propan-2-ylspiro[2H-indole-3,4'-piperidine]-1'-yl)methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid
CID 162676881
(3S)-3-[4-[[4-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid
CID 86279701
1-Phenyl-4-[[4-[2-[4-(trifluoromethyl)phenoxy]ethyl]phenyl]methyl]piperazine;dihydrochloride
CID 155510410
1-Phenyl-4-[[4-[2-(4-propan-2-ylphenoxy)ethyl]phenyl]methyl]piperazine;dihydrochloride
CID 155517617
[4-[(E)-5-hydroxy-1-[4-(4-methylpiperazin-1-yl)phenyl]-2-phenylpent-1-enyl]phenyl] 2,2-dimethylpropanoate;dihydrochloride
CID 155539762
3-[4-[[4-[[4-(4-Fluorophenyl)piperazin-1-yl]methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid
CID 86279761

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[4-[[4-[[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]phenyl]methoxy]phenyl]hex-4-ynoate?
The IUPAC name of (3S)-3-[4-[[4-[[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]phenyl]methoxy]phenyl]hex-4-ynoate (CID 146047756) is (3S)-3-[4-[[4-[[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]phenyl]methoxy]phenyl]hex-4-ynoate.
What is the SMILES notation for (3S)-3-[4-[[4-[[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]phenyl]methoxy]phenyl]hex-4-ynoate?
The canonical SMILES for (3S)-3-[4-[[4-[[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]phenyl]methoxy]phenyl]hex-4-ynoate is CC#C[C@@H](CC(=O)[O-])c1ccc(OCc2ccc(CN3CCN(c4ccc(C(F)(F)F)cc4)CC3)cc2)cc1.
What is the InChIKey of (3S)-3-[4-[[4-[[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]phenyl]methoxy]phenyl]hex-4-ynoate?
The InChIKey is HXBHDQRSGAFFQN-SANMLTNESA-M. The full InChI is InChI=1S/C31H31F3N2O3/c1-2-3-26(20-30(37)38)25-8-14-29(15-9-25)39-22-24-6-4-23(5-7-24)21-35-16-18-36(19-17-35)28-12-10-27(11-13-28)31(32,33)34/h4-15,26H,16-22H2,1H3,(H,37,38)/p-1/t26-/m0/s1.
What are the key properties of (3S)-3-[4-[[4-[[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]phenyl]methoxy]phenyl]hex-4-ynoate?
(3S)-3-[4-[[4-[[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]phenyl]methoxy]phenyl]hex-4-ynoate has a molecular weight of 535.59 g/mol, XLogP of 4.85, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[4-[[4-[[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]phenyl]methoxy]phenyl]hex-4-ynoate is sourced from PubChem (CID 146047756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).