(3S)-3-[2-fluoro-4-[[4-(spiro[indene-1,4'-piperidine]-1'-ylmethyl)phenyl]methoxy]phenyl]hex-4-ynoic acid

C33H32FNO3 — CID 162666840

IUPAC(3S)-3-[2-fluoro-4-[[4-(spiro[indene-1,4'-piperidine]-1'-ylmethyl)phenyl]methoxy]phenyl]hex-4-ynoic acid
SMILESCC#C[C@H](CC(=O)O)c1ccc(OCc2ccc(CN3CCC4(C=Cc5ccccc54)CC3)cc2)cc1F
InChIInChI=1S/C33H32FNO3/c1-2-5-27(20-32(36)37)29-13-12-28(21-31(29)34)38-23-25-10-8-24(9-11-25)22-35-18-16-33(17-19-35)15-14-26-6-3-4-7-30(26)33/h3-4,6-15,21,27H,16-20,22-23H2,1H3,(H,36,37)/t27-/m1/s1
InChIKeyNEGIWTYBODMDQN-HHHXNRCGSA-N
MW509.62 g/mol
LogP6.55
Rot. Bonds8

About (3S)-3-[2-fluoro-4-[[4-(spiro[indene-1,4'-piperidine]-1'-ylmethyl)phenyl]methoxy]phenyl]hex-4-ynoic acid

(3S)-3-[2-fluoro-4-[[4-(spiro[indene-1,4'-piperidine]-1'-ylmethyl)phenyl]methoxy]phenyl]hex-4-ynoic acid (PubChem CID 162666840) has the molecular formula C33H32FNO3 and a molecular weight of 509.62 g/mol. Its IUPAC name is (3S)-3-[2-fluoro-4-[[4-(spiro[indene-1,4'-piperidine]-1'-ylmethyl)phenyl]methoxy]phenyl]hex-4-ynoic acid.

Molecular Properties

Compound Name(3S)-3-[2-fluoro-4-[[4-(spiro[indene-1,4'-piperidine]-1'-ylmethyl)phenyl]methoxy]phenyl]hex-4-ynoic acid
PubChem CID162666840
Molecular FormulaC33H32FNO3
Molecular Weight509.62 g/mol
Exact Mass509.24
IUPAC Name(3S)-3-[2-fluoro-4-[[4-(spiro[indene-1,4'-piperidine]-1'-ylmethyl)phenyl]methoxy]phenyl]hex-4-ynoic acid
SMILESCC#C[C@H](CC(=O)O)c1ccc(OCc2ccc(CN3CCC4(C=Cc5ccccc54)CC3)cc2)cc1F
InChIInChI=1S/C33H32FNO3/c1-2-5-27(20-32(36)37)29-13-12-28(21-31(29)34)38-23-25-10-8-24(9-11-25)22-35-18-16-33(17-19-35)15-14-26-6-3-4-7-30(26)33/h3-4,6-15,21,27H,16-20,22-23H2,1H3,(H,36,37)/t27-/m1/s1
InChIKeyNEGIWTYBODMDQN-HHHXNRCGSA-N
XLogP6.55
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.62
LogP ≤ 56.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

LY-2881835
CID 51049992
(S)-3-(4-((4-((2,3-dihydrospiro[indene-1,4'-piperidin]-1'-yl)methyl)benzyl)oxy)phenyl)hex-4-ynoic acid
CID 67087246
(3S)-3-[4-[[4-methyl-5-(spiro[indene-1,4'-piperidine]-1'-ylmethyl)thiophen-2-yl]methoxy]phenyl]hex-4-ynoic acid
CID 68194465
(3S)-3-[4-[[4-(spiro[indene-1,4'-piperidine]-1'-ylmethyl)-3-(trifluoromethyl)phenyl]methoxy]phenyl]hex-4-ynoic acid
CID 162668378
(3S)-3-[4-[[3-methyl-4-(spiro[indene-1,4'-piperidine]-1'-ylmethyl)phenyl]methoxy]phenyl]hex-4-ynoic acid
CID 162673875
(3S)-3-[4-[[3-chloro-4-(spiro[indene-1,4'-piperidine]-1'-ylmethyl)phenyl]methoxy]phenyl]hex-4-ynoic acid
CID 162674654
(3S)-3-[4-[[4-[(1-methylspiro[2H-indole-3,4'-piperidine]-1'-yl)methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid
CID 51357276
3-[2-Fluoro-4-[[4-(spiro[indene-1,4'-piperidine]-1'-ylmethyl)phenyl]methoxy]phenyl]propanoic acid
CID 58230552
3-[2-Chloro-4-[[4-(spiro[indene-1,4'-piperidine]-1'-ylmethyl)phenyl]methoxy]phenyl]propanoic acid
CID 58230598
US9872852, Example 50
CID 117941825
(3R)-3-[4-[[4-(spiro[indene-1,4'-piperidine]-1'-ylmethyl)phenyl]methoxy]phenyl]hex-4-ynoic acid
CID 132578495
3-[4-[[4-[[4-[(2-Fluorophenyl)methyl]-1-oxa-9-azaspiro[5.5]undecan-9-yl]methyl]phenyl]methoxy]phenyl]propanoic acid;hydrochloride
CID 134133342

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[2-fluoro-4-[[4-(spiro[indene-1,4'-piperidine]-1'-ylmethyl)phenyl]methoxy]phenyl]hex-4-ynoic acid?
The IUPAC name of (3S)-3-[2-fluoro-4-[[4-(spiro[indene-1,4'-piperidine]-1'-ylmethyl)phenyl]methoxy]phenyl]hex-4-ynoic acid (CID 162666840) is (3S)-3-[2-fluoro-4-[[4-(spiro[indene-1,4'-piperidine]-1'-ylmethyl)phenyl]methoxy]phenyl]hex-4-ynoic acid.
What is the SMILES notation for (3S)-3-[2-fluoro-4-[[4-(spiro[indene-1,4'-piperidine]-1'-ylmethyl)phenyl]methoxy]phenyl]hex-4-ynoic acid?
The canonical SMILES for (3S)-3-[2-fluoro-4-[[4-(spiro[indene-1,4'-piperidine]-1'-ylmethyl)phenyl]methoxy]phenyl]hex-4-ynoic acid is CC#C[C@H](CC(=O)O)c1ccc(OCc2ccc(CN3CCC4(C=Cc5ccccc54)CC3)cc2)cc1F.
What is the InChIKey of (3S)-3-[2-fluoro-4-[[4-(spiro[indene-1,4'-piperidine]-1'-ylmethyl)phenyl]methoxy]phenyl]hex-4-ynoic acid?
The InChIKey is NEGIWTYBODMDQN-HHHXNRCGSA-N. The full InChI is InChI=1S/C33H32FNO3/c1-2-5-27(20-32(36)37)29-13-12-28(21-31(29)34)38-23-25-10-8-24(9-11-25)22-35-18-16-33(17-19-35)15-14-26-6-3-4-7-30(26)33/h3-4,6-15,21,27H,16-20,22-23H2,1H3,(H,36,37)/t27-/m1/s1.
What are the key properties of (3S)-3-[2-fluoro-4-[[4-(spiro[indene-1,4'-piperidine]-1'-ylmethyl)phenyl]methoxy]phenyl]hex-4-ynoic acid?
(3S)-3-[2-fluoro-4-[[4-(spiro[indene-1,4'-piperidine]-1'-ylmethyl)phenyl]methoxy]phenyl]hex-4-ynoic acid has a molecular weight of 509.62 g/mol, XLogP of 6.55, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[2-fluoro-4-[[4-(spiro[indene-1,4'-piperidine]-1'-ylmethyl)phenyl]methoxy]phenyl]hex-4-ynoic acid is sourced from PubChem (CID 162666840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).