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

C31H31F3N2O3 — CID 86279828

IUPAC(3S)-3-[4-[[4-[[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid
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)/t26-/m0/s1
InChIKeyHXBHDQRSGAFFQN-SANMLTNESA-N
MW536.59 g/mol
LogP6.19
Rot. Bonds9

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

(3S)-3-[4-[[4-[[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid (PubChem CID 86279828) has the molecular formula C31H31F3N2O3 and a molecular weight of 536.59 g/mol. Its IUPAC name is (3S)-3-[4-[[4-[[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid.

Molecular Properties

Compound Name(3S)-3-[4-[[4-[[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid
PubChem CID86279828
Molecular FormulaC31H31F3N2O3
Molecular Weight536.59 g/mol
Exact Mass536.23
IUPAC Name(3S)-3-[4-[[4-[[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid
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)/t26-/m0/s1
InChIKeyHXBHDQRSGAFFQN-SANMLTNESA-N
XLogP6.19
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.59
LogP ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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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-[(1,5-dimethylspiro[2H-indole-3,4'-piperidine]-1'-yl)methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid
CID 67087173
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
(3S)-3-[4-[[4-[[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid
CID 118675497
US10336684, Example 26
CID 132114917
US10336684, Example 24
CID 132114968
US10336684, Example 25
CID 132114994
(3S)-3-[4-[[4-[[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]phenyl]methoxy]phenyl]hex-4-ynoate
CID 146047756

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-ynoic acid?
The IUPAC name of (3S)-3-[4-[[4-[[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid (CID 86279828) is (3S)-3-[4-[[4-[[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid.
What is the SMILES notation for (3S)-3-[4-[[4-[[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid?
The canonical SMILES for (3S)-3-[4-[[4-[[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid 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-ynoic acid?
The InChIKey is HXBHDQRSGAFFQN-SANMLTNESA-N. 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)/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-ynoic acid?
(3S)-3-[4-[[4-[[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid has a molecular weight of 536.59 g/mol, XLogP of 6.19, 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-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid is sourced from PubChem (CID 86279828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).