(2S)-1-[[2-(3-fluoropropoxy)-5-methyl-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]piperidine-2-carboxylic acid

C32H36FNO3 — CID 163660118

IUPAC(2S)-1-[[2-(3-fluoropropoxy)-5-methyl-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]piperidine-2-carboxylic acid
SMILESCc1cc(CN2CCCC[C@H]2C(=O)O)c(OCCCF)cc1/C=C/c1cccc(-c2ccccc2)c1C
InChIInChI=1S/C32H36FNO3/c1-23-20-28(22-34-18-7-6-14-30(34)32(35)36)31(37-19-9-17-33)21-27(23)16-15-25-12-8-13-29(24(25)2)26-10-4-3-5-11-26/h3-5,8,10-13,15-16,20-21,30H,6-7,9,14,17-19,22H2,1-2H3,(H,35,36)/b16-15+/t30-/m0/s1
InChIKeyITRGDRRMHRXSDN-OMCKQGILSA-N
MW501.64 g/mol
LogP7.32
Rot. Bonds10

About (2S)-1-[[2-(3-fluoropropoxy)-5-methyl-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]piperidine-2-carboxylic acid

(2S)-1-[[2-(3-fluoropropoxy)-5-methyl-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]piperidine-2-carboxylic acid (PubChem CID 163660118) has the molecular formula C32H36FNO3 and a molecular weight of 501.64 g/mol. Its IUPAC name is (2S)-1-[[2-(3-fluoropropoxy)-5-methyl-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[[2-(3-fluoropropoxy)-5-methyl-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]piperidine-2-carboxylic acid
PubChem CID163660118
Molecular FormulaC32H36FNO3
Molecular Weight501.64 g/mol
Exact Mass501.27
IUPAC Name(2S)-1-[[2-(3-fluoropropoxy)-5-methyl-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]piperidine-2-carboxylic acid
SMILESCc1cc(CN2CCCC[C@H]2C(=O)O)c(OCCCF)cc1/C=C/c1cccc(-c2ccccc2)c1C
InChIInChI=1S/C32H36FNO3/c1-23-20-28(22-34-18-7-6-14-30(34)32(35)36)31(37-19-9-17-33)21-27(23)16-15-25-12-8-13-29(24(25)2)26-10-4-3-5-11-26/h3-5,8,10-13,15-16,20-21,30H,6-7,9,14,17-19,22H2,1-2H3,(H,35,36)/b16-15+/t30-/m0/s1
InChIKeyITRGDRRMHRXSDN-OMCKQGILSA-N
XLogP7.32
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.64
LogP ≤ 57.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

LY-2881835
CID 51049992
1-((2-((1r,4r)-4-Tert-butylcyclohexyloxy)-4-methylnaphthalen-1-yl)methyl)piperidine-4-carboxylic acid
CID 77846592
8-((S)-1-(8-(trifluoromethyl)-7-((1s,4R)-4-(trifluoromethyl)cyclohexyloxy)naphthalen-2-yl)ethyl)-8-azabicyclo[3.2.1]octane-3-carboxylic acid
CID 90027494
Bms-1
CID 91663303
1-[(4-Methyl-2-spiro[4.5]decan-8-yloxynaphthalen-1-yl)methyl]piperidine-4-carboxylic acid
CID 77846754
(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
3-[2-Fluoro-4-[[4-(spiro[indene-1,4'-piperidine]-1'-ylmethyl)phenyl]methoxy]phenyl]propanoic acid
CID 58230552
5,7-Dimethyl-6-[4-(morpholinomethyl)phenyl]-4-phenyl-chromen-2-one
CID 71515461
1-[[5-(Trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methyl]piperidine-4-carboxylic acid
CID 73051498
1-[[4-Methyl-2-[4-(2-methylbutan-2-yl)cyclohexyl]oxynaphthalen-1-yl]methyl]piperidine-4-carboxylic acid
CID 77846591
1-((2-(((trans)-4-(Tert-butyl)cyclohexyl)oxy)-4-iodonaphthalen-1-yl)methyl)piperidine-4-carboxylic acid
CID 77846674

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[2-(3-fluoropropoxy)-5-methyl-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]piperidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[[2-(3-fluoropropoxy)-5-methyl-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]piperidine-2-carboxylic acid (CID 163660118) is (2S)-1-[[2-(3-fluoropropoxy)-5-methyl-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]piperidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[[2-(3-fluoropropoxy)-5-methyl-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]piperidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[[2-(3-fluoropropoxy)-5-methyl-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]piperidine-2-carboxylic acid is Cc1cc(CN2CCCC[C@H]2C(=O)O)c(OCCCF)cc1/C=C/c1cccc(-c2ccccc2)c1C.
What is the InChIKey of (2S)-1-[[2-(3-fluoropropoxy)-5-methyl-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]piperidine-2-carboxylic acid?
The InChIKey is ITRGDRRMHRXSDN-OMCKQGILSA-N. The full InChI is InChI=1S/C32H36FNO3/c1-23-20-28(22-34-18-7-6-14-30(34)32(35)36)31(37-19-9-17-33)21-27(23)16-15-25-12-8-13-29(24(25)2)26-10-4-3-5-11-26/h3-5,8,10-13,15-16,20-21,30H,6-7,9,14,17-19,22H2,1-2H3,(H,35,36)/b16-15+/t30-/m0/s1.
What are the key properties of (2S)-1-[[2-(3-fluoropropoxy)-5-methyl-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]piperidine-2-carboxylic acid?
(2S)-1-[[2-(3-fluoropropoxy)-5-methyl-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]piperidine-2-carboxylic acid has a molecular weight of 501.64 g/mol, XLogP of 7.32, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[2-(3-fluoropropoxy)-5-methyl-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 163660118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).