methyl N-[4-[(3R)-1-[4-[[2-(dimethylamino)ethylamino]methyl]benzoyl]piperidin-3-yl]-4-[3-fluoro-2-(3-methylphenyl)phenyl]-4-hydroxybutyl]carbamate

C36H47FN4O4 — CID 70290553

IUPACmethyl N-[4-[(3R)-1-[4-[[2-(dimethylamino)ethylamino]methyl]benzoyl]piperidin-3-yl]-4-[3-fluoro-2-(3-methylphenyl)phenyl]-4-hydroxybutyl]carbamate
SMILESCOC(=O)NCCCC(O)(c1cccc(F)c1-c1cccc(C)c1)[C@@H]1CCCN(C(=O)c2ccc(CNCCN(C)C)cc2)C1
InChIInChI=1S/C36H47FN4O4/c1-26-9-5-10-29(23-26)33-31(12-6-13-32(33)37)36(44,18-8-19-39-35(43)45-4)30-11-7-21-41(25-30)34(42)28-16-14-27(15-17-28)24-38-20-22-40(2)3/h5-6,9-10,12-17,23,30,38,44H,7-8,11,18-22,24-25H2,1-4H3,(H,39,43)/t30-,36?/m1/s1
InChIKeyMKEHFSUWUOSEKM-XMGIQNEDSA-N
MW618.79 g/mol
LogP5.33
Rot. Bonds13

About methyl N-[4-[(3R)-1-[4-[[2-(dimethylamino)ethylamino]methyl]benzoyl]piperidin-3-yl]-4-[3-fluoro-2-(3-methylphenyl)phenyl]-4-hydroxybutyl]carbamate

methyl N-[4-[(3R)-1-[4-[[2-(dimethylamino)ethylamino]methyl]benzoyl]piperidin-3-yl]-4-[3-fluoro-2-(3-methylphenyl)phenyl]-4-hydroxybutyl]carbamate (PubChem CID 70290553) has the molecular formula C36H47FN4O4 and a molecular weight of 618.79 g/mol. Its IUPAC name is methyl N-[4-[(3R)-1-[4-[[2-(dimethylamino)ethylamino]methyl]benzoyl]piperidin-3-yl]-4-[3-fluoro-2-(3-methylphenyl)phenyl]-4-hydroxybutyl]carbamate.

Molecular Properties

Compound Namemethyl N-[4-[(3R)-1-[4-[[2-(dimethylamino)ethylamino]methyl]benzoyl]piperidin-3-yl]-4-[3-fluoro-2-(3-methylphenyl)phenyl]-4-hydroxybutyl]carbamate
PubChem CID70290553
Molecular FormulaC36H47FN4O4
Molecular Weight618.79 g/mol
Exact Mass618.36
IUPAC Namemethyl N-[4-[(3R)-1-[4-[[2-(dimethylamino)ethylamino]methyl]benzoyl]piperidin-3-yl]-4-[3-fluoro-2-(3-methylphenyl)phenyl]-4-hydroxybutyl]carbamate
SMILESCOC(=O)NCCCC(O)(c1cccc(F)c1-c1cccc(C)c1)[C@@H]1CCCN(C(=O)c2ccc(CNCCN(C)C)cc2)C1
InChIInChI=1S/C36H47FN4O4/c1-26-9-5-10-29(23-26)33-31(12-6-13-32(33)37)36(44,18-8-19-39-35(43)45-4)30-11-7-21-41(25-30)34(42)28-16-14-27(15-17-28)24-38-20-22-40(2)3/h5-6,9-10,12-17,23,30,38,44H,7-8,11,18-22,24-25H2,1-4H3,(H,39,43)/t30-,36?/m1/s1
InChIKeyMKEHFSUWUOSEKM-XMGIQNEDSA-N
XLogP5.33
TPSA94.14 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.79
LogP ≤ 55.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl N-[4-[(3R)-1-[4-[[2-(dimethylamino)ethylamino]methyl]benzoyl]piperidin-3-yl]-4-[3-fluoro-2-(3-methylphenyl)phenyl]-4-hydroxybutyl]carbamate?
The IUPAC name of methyl N-[4-[(3R)-1-[4-[[2-(dimethylamino)ethylamino]methyl]benzoyl]piperidin-3-yl]-4-[3-fluoro-2-(3-methylphenyl)phenyl]-4-hydroxybutyl]carbamate (CID 70290553) is methyl N-[4-[(3R)-1-[4-[[2-(dimethylamino)ethylamino]methyl]benzoyl]piperidin-3-yl]-4-[3-fluoro-2-(3-methylphenyl)phenyl]-4-hydroxybutyl]carbamate.
What is the SMILES notation for methyl N-[4-[(3R)-1-[4-[[2-(dimethylamino)ethylamino]methyl]benzoyl]piperidin-3-yl]-4-[3-fluoro-2-(3-methylphenyl)phenyl]-4-hydroxybutyl]carbamate?
The canonical SMILES for methyl N-[4-[(3R)-1-[4-[[2-(dimethylamino)ethylamino]methyl]benzoyl]piperidin-3-yl]-4-[3-fluoro-2-(3-methylphenyl)phenyl]-4-hydroxybutyl]carbamate is COC(=O)NCCCC(O)(c1cccc(F)c1-c1cccc(C)c1)[C@@H]1CCCN(C(=O)c2ccc(CNCCN(C)C)cc2)C1.
What is the InChIKey of methyl N-[4-[(3R)-1-[4-[[2-(dimethylamino)ethylamino]methyl]benzoyl]piperidin-3-yl]-4-[3-fluoro-2-(3-methylphenyl)phenyl]-4-hydroxybutyl]carbamate?
The InChIKey is MKEHFSUWUOSEKM-XMGIQNEDSA-N. The full InChI is InChI=1S/C36H47FN4O4/c1-26-9-5-10-29(23-26)33-31(12-6-13-32(33)37)36(44,18-8-19-39-35(43)45-4)30-11-7-21-41(25-30)34(42)28-16-14-27(15-17-28)24-38-20-22-40(2)3/h5-6,9-10,12-17,23,30,38,44H,7-8,11,18-22,24-25H2,1-4H3,(H,39,43)/t30-,36?/m1/s1.
What are the key properties of methyl N-[4-[(3R)-1-[4-[[2-(dimethylamino)ethylamino]methyl]benzoyl]piperidin-3-yl]-4-[3-fluoro-2-(3-methylphenyl)phenyl]-4-hydroxybutyl]carbamate?
methyl N-[4-[(3R)-1-[4-[[2-(dimethylamino)ethylamino]methyl]benzoyl]piperidin-3-yl]-4-[3-fluoro-2-(3-methylphenyl)phenyl]-4-hydroxybutyl]carbamate has a molecular weight of 618.79 g/mol, XLogP of 5.33, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4-[(3R)-1-[4-[[2-(dimethylamino)ethylamino]methyl]benzoyl]piperidin-3-yl]-4-[3-fluoro-2-(3-methylphenyl)phenyl]-4-hydroxybutyl]carbamate is sourced from PubChem (CID 70290553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).