(3S)-3-[4-[[4-(spiro[indene-1,4'-piperidine]-1'-ylmethyl)-3-(trifluoromethyl)phenyl]methoxy]phenyl]hex-4-ynoic acid

C34H32F3NO3 — CID 162668378

IUPAC(3S)-3-[4-[[4-(spiro[indene-1,4'-piperidine]-1'-ylmethyl)-3-(trifluoromethyl)phenyl]methoxy]phenyl]hex-4-ynoic acid
SMILESCC#C[C@@H](CC(=O)O)c1ccc(OCc2ccc(CN3CCC4(C=Cc5ccccc54)CC3)c(C(F)(F)F)c2)cc1
InChIInChI=1S/C34H32F3NO3/c1-2-5-27(21-32(39)40)25-10-12-29(13-11-25)41-23-24-8-9-28(31(20-24)34(35,36)37)22-38-18-16-33(17-19-38)15-14-26-6-3-4-7-30(26)33/h3-4,6-15,20,27H,16-19,21-23H2,1H3,(H,39,40)/t27-/m0/s1
InChIKeyZFECBEZYHLZTCS-MHZLTWQESA-N
MW559.63 g/mol
LogP7.43
Rot. Bonds8

About (3S)-3-[4-[[4-(spiro[indene-1,4'-piperidine]-1'-ylmethyl)-3-(trifluoromethyl)phenyl]methoxy]phenyl]hex-4-ynoic acid

(3S)-3-[4-[[4-(spiro[indene-1,4'-piperidine]-1'-ylmethyl)-3-(trifluoromethyl)phenyl]methoxy]phenyl]hex-4-ynoic acid (PubChem CID 162668378) has the molecular formula C34H32F3NO3 and a molecular weight of 559.63 g/mol. Its IUPAC name is (3S)-3-[4-[[4-(spiro[indene-1,4'-piperidine]-1'-ylmethyl)-3-(trifluoromethyl)phenyl]methoxy]phenyl]hex-4-ynoic acid.

Molecular Properties

Compound Name(3S)-3-[4-[[4-(spiro[indene-1,4'-piperidine]-1'-ylmethyl)-3-(trifluoromethyl)phenyl]methoxy]phenyl]hex-4-ynoic acid
PubChem CID162668378
Molecular FormulaC34H32F3NO3
Molecular Weight559.63 g/mol
Exact Mass559.23
IUPAC Name(3S)-3-[4-[[4-(spiro[indene-1,4'-piperidine]-1'-ylmethyl)-3-(trifluoromethyl)phenyl]methoxy]phenyl]hex-4-ynoic acid
SMILESCC#C[C@@H](CC(=O)O)c1ccc(OCc2ccc(CN3CCC4(C=Cc5ccccc54)CC3)c(C(F)(F)F)c2)cc1
InChIInChI=1S/C34H32F3NO3/c1-2-5-27(21-32(39)40)25-10-12-29(13-11-25)41-23-24-8-9-28(31(20-24)34(35,36)37)22-38-18-16-33(17-19-38)15-14-26-6-3-4-7-30(26)33/h3-4,6-15,20,27H,16-19,21-23H2,1H3,(H,39,40)/t27-/m0/s1
InChIKeyZFECBEZYHLZTCS-MHZLTWQESA-N
XLogP7.43
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.63
LogP ≤ 57.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[4-[[4-(spiro[indene-1,4'-piperidine]-1'-ylmethyl)-3-(trifluoromethyl)phenyl]methoxy]phenyl]hex-4-ynoic acid?
The IUPAC name of (3S)-3-[4-[[4-(spiro[indene-1,4'-piperidine]-1'-ylmethyl)-3-(trifluoromethyl)phenyl]methoxy]phenyl]hex-4-ynoic acid (CID 162668378) is (3S)-3-[4-[[4-(spiro[indene-1,4'-piperidine]-1'-ylmethyl)-3-(trifluoromethyl)phenyl]methoxy]phenyl]hex-4-ynoic acid.
What is the SMILES notation for (3S)-3-[4-[[4-(spiro[indene-1,4'-piperidine]-1'-ylmethyl)-3-(trifluoromethyl)phenyl]methoxy]phenyl]hex-4-ynoic acid?
The canonical SMILES for (3S)-3-[4-[[4-(spiro[indene-1,4'-piperidine]-1'-ylmethyl)-3-(trifluoromethyl)phenyl]methoxy]phenyl]hex-4-ynoic acid is CC#C[C@@H](CC(=O)O)c1ccc(OCc2ccc(CN3CCC4(C=Cc5ccccc54)CC3)c(C(F)(F)F)c2)cc1.
What is the InChIKey of (3S)-3-[4-[[4-(spiro[indene-1,4'-piperidine]-1'-ylmethyl)-3-(trifluoromethyl)phenyl]methoxy]phenyl]hex-4-ynoic acid?
The InChIKey is ZFECBEZYHLZTCS-MHZLTWQESA-N. The full InChI is InChI=1S/C34H32F3NO3/c1-2-5-27(21-32(39)40)25-10-12-29(13-11-25)41-23-24-8-9-28(31(20-24)34(35,36)37)22-38-18-16-33(17-19-38)15-14-26-6-3-4-7-30(26)33/h3-4,6-15,20,27H,16-19,21-23H2,1H3,(H,39,40)/t27-/m0/s1.
What are the key properties of (3S)-3-[4-[[4-(spiro[indene-1,4'-piperidine]-1'-ylmethyl)-3-(trifluoromethyl)phenyl]methoxy]phenyl]hex-4-ynoic acid?
(3S)-3-[4-[[4-(spiro[indene-1,4'-piperidine]-1'-ylmethyl)-3-(trifluoromethyl)phenyl]methoxy]phenyl]hex-4-ynoic acid has a molecular weight of 559.63 g/mol, XLogP of 7.43, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[4-[[4-(spiro[indene-1,4'-piperidine]-1'-ylmethyl)-3-(trifluoromethyl)phenyl]methoxy]phenyl]hex-4-ynoic acid is sourced from PubChem (CID 162668378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).