(3R,5S)-1-N-butyl-5-(4-fluoro-3-methylphenyl)-3-N-[2-(2-methoxyphenyl)ethyl]piperidine-1,3-dicarboxamide

C27H36FN3O3 — CID 93000799

IUPAC(3R,5S)-1-N-butyl-5-(4-fluoro-3-methylphenyl)-3-N-[2-(2-methoxyphenyl)ethyl]piperidine-1,3-dicarboxamide
SMILESCCCCNC(=O)N1C[C@H](C(=O)NCCc2ccccc2OC)C[C@@H](c2ccc(F)c(C)c2)C1
InChIInChI=1S/C27H36FN3O3/c1-4-5-13-30-27(33)31-17-22(21-10-11-24(28)19(2)15-21)16-23(18-31)26(32)29-14-12-20-8-6-7-9-25(20)34-3/h6-11,15,22-23H,4-5,12-14,16-18H2,1-3H3,(H,29,32)(H,30,33)/t22-,23-/m1/s1
InChIKeyIPHYJFGZGWEFDY-DHIUTWEWSA-N
MW469.60 g/mol
LogP4.42
Rot. Bonds9

About (3R,5S)-1-N-butyl-5-(4-fluoro-3-methylphenyl)-3-N-[2-(2-methoxyphenyl)ethyl]piperidine-1,3-dicarboxamide

(3R,5S)-1-N-butyl-5-(4-fluoro-3-methylphenyl)-3-N-[2-(2-methoxyphenyl)ethyl]piperidine-1,3-dicarboxamide (PubChem CID 93000799) has the molecular formula C27H36FN3O3 and a molecular weight of 469.60 g/mol. Its IUPAC name is (3R,5S)-1-N-butyl-5-(4-fluoro-3-methylphenyl)-3-N-[2-(2-methoxyphenyl)ethyl]piperidine-1,3-dicarboxamide.

Molecular Properties

Compound Name(3R,5S)-1-N-butyl-5-(4-fluoro-3-methylphenyl)-3-N-[2-(2-methoxyphenyl)ethyl]piperidine-1,3-dicarboxamide
PubChem CID93000799
Molecular FormulaC27H36FN3O3
Molecular Weight469.60 g/mol
Exact Mass469.27
IUPAC Name(3R,5S)-1-N-butyl-5-(4-fluoro-3-methylphenyl)-3-N-[2-(2-methoxyphenyl)ethyl]piperidine-1,3-dicarboxamide
SMILESCCCCNC(=O)N1C[C@H](C(=O)NCCc2ccccc2OC)C[C@@H](c2ccc(F)c(C)c2)C1
InChIInChI=1S/C27H36FN3O3/c1-4-5-13-30-27(33)31-17-22(21-10-11-24(28)19(2)15-21)16-23(18-31)26(32)29-14-12-20-8-6-7-9-25(20)34-3/h6-11,15,22-23H,4-5,12-14,16-18H2,1-3H3,(H,29,32)(H,30,33)/t22-,23-/m1/s1
InChIKeyIPHYJFGZGWEFDY-DHIUTWEWSA-N
XLogP4.42
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.60
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3R,5S)-1-N-benzyl-5-(4-fluoro-3-methylphenyl)-3-N-[2-(2-methoxyphenyl)ethyl]piperidine-1,3-dicarboxamide
CID 93001938
1-butyl-5-(4-fluoro-3-methylphenyl)-N-[2-(2-methoxyphenyl)ethyl]piperidine-3-carboxamide
CID 42870413
5-(4-fluoro-3-methylphenyl)-N-[2-(2-methoxyphenyl)ethyl]-1-prop-2-enylpiperidine-3-carboxamide
CID 42869827
1-N-butyl-5-(3,4-dimethoxyphenyl)-3-N-(2-phenylethyl)piperidine-1,3-dicarboxamide
CID 42865453
(3R,5R)-1-N-butyl-5-(4-fluoro-3-methylphenyl)-3-N-(4-methoxyphenyl)piperidine-1,3-dicarboxamide
CID 92997182
(3S,5S)-5-(4-fluoro-3-methylphenyl)-3-N-[2-(4-methoxyphenyl)ethyl]-1-N-propan-2-ylpiperidine-1,3-dicarboxamide
CID 92996949
1-(cyclopentanecarbonyl)-6-(4-fluoro-3-methylphenyl)-N-[2-(2-methoxyphenyl)ethyl]piperidine-3-carboxamide
CID 42870408
(3S,5S)-1-(cyclopropanecarbonyl)-N-[2-(2-methoxyphenyl)ethyl]-5-phenylpiperidine-3-carboxamide
CID 92998980
1-[(2-fluorophenyl)methyl]-N-[2-(2-methoxyphenyl)ethyl]-5-(3-methylphenyl)piperidine-3-carboxamide
CID 46069460
(3R,5S)-1-N-ethyl-5-(4-fluoro-3-methylphenyl)-3-N-[(3-methylphenyl)methyl]piperidine-1,3-dicarboxamide
CID 92996923
(3R,5R)-1-N-butyl-5-phenyl-3-N-(2-pyrrolidin-1-ylethyl)piperidine-1,3-dicarboxamide
CID 92995666
3-N-benzyl-5-(3,4-dimethoxyphenyl)-1-N-ethylpiperidine-1,3-dicarboxamide
CID 46065367

Frequently Asked Questions

What is the IUPAC name of (3R,5S)-1-N-butyl-5-(4-fluoro-3-methylphenyl)-3-N-[2-(2-methoxyphenyl)ethyl]piperidine-1,3-dicarboxamide?
The IUPAC name of (3R,5S)-1-N-butyl-5-(4-fluoro-3-methylphenyl)-3-N-[2-(2-methoxyphenyl)ethyl]piperidine-1,3-dicarboxamide (CID 93000799) is (3R,5S)-1-N-butyl-5-(4-fluoro-3-methylphenyl)-3-N-[2-(2-methoxyphenyl)ethyl]piperidine-1,3-dicarboxamide.
What is the SMILES notation for (3R,5S)-1-N-butyl-5-(4-fluoro-3-methylphenyl)-3-N-[2-(2-methoxyphenyl)ethyl]piperidine-1,3-dicarboxamide?
The canonical SMILES for (3R,5S)-1-N-butyl-5-(4-fluoro-3-methylphenyl)-3-N-[2-(2-methoxyphenyl)ethyl]piperidine-1,3-dicarboxamide is CCCCNC(=O)N1C[C@H](C(=O)NCCc2ccccc2OC)C[C@@H](c2ccc(F)c(C)c2)C1.
What is the InChIKey of (3R,5S)-1-N-butyl-5-(4-fluoro-3-methylphenyl)-3-N-[2-(2-methoxyphenyl)ethyl]piperidine-1,3-dicarboxamide?
The InChIKey is IPHYJFGZGWEFDY-DHIUTWEWSA-N. The full InChI is InChI=1S/C27H36FN3O3/c1-4-5-13-30-27(33)31-17-22(21-10-11-24(28)19(2)15-21)16-23(18-31)26(32)29-14-12-20-8-6-7-9-25(20)34-3/h6-11,15,22-23H,4-5,12-14,16-18H2,1-3H3,(H,29,32)(H,30,33)/t22-,23-/m1/s1.
What are the key properties of (3R,5S)-1-N-butyl-5-(4-fluoro-3-methylphenyl)-3-N-[2-(2-methoxyphenyl)ethyl]piperidine-1,3-dicarboxamide?
(3R,5S)-1-N-butyl-5-(4-fluoro-3-methylphenyl)-3-N-[2-(2-methoxyphenyl)ethyl]piperidine-1,3-dicarboxamide has a molecular weight of 469.60 g/mol, XLogP of 4.42, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-1-N-butyl-5-(4-fluoro-3-methylphenyl)-3-N-[2-(2-methoxyphenyl)ethyl]piperidine-1,3-dicarboxamide is sourced from PubChem (CID 93000799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).