methyl (2S)-1-[[4-[3-[3-[3-(4-fluoropiperidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]phenyl]methyl]piperidine-2-carboxylate

C36H45FN2O3 — CID 155464095

IUPACmethyl (2S)-1-[[4-[3-[3-[3-(4-fluoropiperidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]phenyl]methyl]piperidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCCCN1Cc1ccc(-c2cccc(-c3cccc(OCCCN4CCC(F)CC4)c3C)c2C)cc1
InChIInChI=1S/C36H45FN2O3/c1-26-31(29-16-14-28(15-17-29)25-39-21-5-4-12-34(39)36(40)41-3)9-6-10-32(26)33-11-7-13-35(27(33)2)42-24-8-20-38-22-18-30(37)19-23-38/h6-7,9-11,13-17,30,34H,4-5,8,12,18-25H2,1-3H3/t34-/m0/s1
InChIKeyVAYWYDBBPFPWQE-UMSFTDKQSA-N
MW572.77 g/mol
LogP7.37
Rot. Bonds10

About methyl (2S)-1-[[4-[3-[3-[3-(4-fluoropiperidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]phenyl]methyl]piperidine-2-carboxylate

methyl (2S)-1-[[4-[3-[3-[3-(4-fluoropiperidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]phenyl]methyl]piperidine-2-carboxylate (PubChem CID 155464095) has the molecular formula C36H45FN2O3 and a molecular weight of 572.77 g/mol. Its IUPAC name is methyl (2S)-1-[[4-[3-[3-[3-(4-fluoropiperidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]phenyl]methyl]piperidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-1-[[4-[3-[3-[3-(4-fluoropiperidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]phenyl]methyl]piperidine-2-carboxylate
PubChem CID155464095
Molecular FormulaC36H45FN2O3
Molecular Weight572.77 g/mol
Exact Mass572.34
IUPAC Namemethyl (2S)-1-[[4-[3-[3-[3-(4-fluoropiperidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]phenyl]methyl]piperidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCCCN1Cc1ccc(-c2cccc(-c3cccc(OCCCN4CCC(F)CC4)c3C)c2C)cc1
InChIInChI=1S/C36H45FN2O3/c1-26-31(29-16-14-28(15-17-29)25-39-21-5-4-12-34(39)36(40)41-3)9-6-10-32(26)33-11-7-13-35(27(33)2)42-24-8-20-38-22-18-30(37)19-23-38/h6-7,9-11,13-17,30,34H,4-5,8,12,18-25H2,1-3H3/t34-/m0/s1
InChIKeyVAYWYDBBPFPWQE-UMSFTDKQSA-N
XLogP7.37
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.77
LogP ≤ 57.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 1-benzylpiperidine-2-carboxylate
CID 10443988
[1-[[4-(2-methoxyphenyl)phenyl]methyl]piperidin-2-yl]-pyrrolidin-1-ylmethanone
CID 134796455
methyl 1-[(4-ethylphenyl)methyl]piperidine-2-carboxylate
CID 78992339
methyl 1-[3-(2-iodophenoxy)propyl]piperidine-2-carboxylate
CID 170456399
1-[4-[3-[3-[3-(4-fluoropiperidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]-3-methoxyphenyl]-N,N-dimethylmethanamine
CID 155464099
methyl 1-[(4-methoxyphenyl)methyl]piperidine-2-carboxylate
CID 113219904
methyl 1-benzylpyrrolidine-2-carboxylate
CID 562947
methyl 1-[[6-(difluoromethoxy)-2-[3-[3-[4-[(3-fluoropyrrolidin-1-yl)methyl]phenyl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylate
CID 164717084
methyl 1-[(2,3-difluorophenyl)methyl]piperidine-2-carboxylate
CID 113219671
1-[2-fluoro-4-[3-[3-[3-(4-fluoropiperidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]-6-methoxyphenyl]-N,N-dimethylmethanamine
CID 155464096
1-[[8-[2-methyl-3-[2-methyl-3-(3-morpholin-4-ylpropoxy)phenyl]anilino]-1,7-naphthyridin-3-yl]methyl]piperidine-2-carboxylic acid
CID 146304467
methyl (2R)-1-(pyridin-4-ylmethyl)piperidine-2-carboxylate
CID 115371320

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-1-[[4-[3-[3-[3-(4-fluoropiperidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]phenyl]methyl]piperidine-2-carboxylate?
The IUPAC name of methyl (2S)-1-[[4-[3-[3-[3-(4-fluoropiperidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]phenyl]methyl]piperidine-2-carboxylate (CID 155464095) is methyl (2S)-1-[[4-[3-[3-[3-(4-fluoropiperidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]phenyl]methyl]piperidine-2-carboxylate.
What is the SMILES notation for methyl (2S)-1-[[4-[3-[3-[3-(4-fluoropiperidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]phenyl]methyl]piperidine-2-carboxylate?
The canonical SMILES for methyl (2S)-1-[[4-[3-[3-[3-(4-fluoropiperidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]phenyl]methyl]piperidine-2-carboxylate is COC(=O)[C@@H]1CCCCN1Cc1ccc(-c2cccc(-c3cccc(OCCCN4CCC(F)CC4)c3C)c2C)cc1.
What is the InChIKey of methyl (2S)-1-[[4-[3-[3-[3-(4-fluoropiperidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]phenyl]methyl]piperidine-2-carboxylate?
The InChIKey is VAYWYDBBPFPWQE-UMSFTDKQSA-N. The full InChI is InChI=1S/C36H45FN2O3/c1-26-31(29-16-14-28(15-17-29)25-39-21-5-4-12-34(39)36(40)41-3)9-6-10-32(26)33-11-7-13-35(27(33)2)42-24-8-20-38-22-18-30(37)19-23-38/h6-7,9-11,13-17,30,34H,4-5,8,12,18-25H2,1-3H3/t34-/m0/s1.
What are the key properties of methyl (2S)-1-[[4-[3-[3-[3-(4-fluoropiperidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]phenyl]methyl]piperidine-2-carboxylate?
methyl (2S)-1-[[4-[3-[3-[3-(4-fluoropiperidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]phenyl]methyl]piperidine-2-carboxylate has a molecular weight of 572.77 g/mol, XLogP of 7.37, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-1-[[4-[3-[3-[3-(4-fluoropiperidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]phenyl]methyl]piperidine-2-carboxylate is sourced from PubChem (CID 155464095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).