(3S,5S)-5-(4-fluoro-3-methylphenyl)-3-N-[2-(4-methoxyphenyl)ethyl]-1-N-propan-2-ylpiperidine-1,3-dicarboxamide

C26H34FN3O3 — CID 92996949

IUPAC(3S,5S)-5-(4-fluoro-3-methylphenyl)-3-N-[2-(4-methoxyphenyl)ethyl]-1-N-propan-2-ylpiperidine-1,3-dicarboxamide
SMILESCOc1ccc(CCNC(=O)[C@H]2C[C@@H](c3ccc(F)c(C)c3)CN(C(=O)NC(C)C)C2)cc1
InChIInChI=1S/C26H34FN3O3/c1-17(2)29-26(32)30-15-21(20-7-10-24(27)18(3)13-20)14-22(16-30)25(31)28-12-11-19-5-8-23(33-4)9-6-19/h5-10,13,17,21-22H,11-12,14-16H2,1-4H3,(H,28,31)(H,29,32)/t21-,22+/m1/s1
InChIKeyQPLRODALEHVSOM-YADHBBJMSA-N
MW455.57 g/mol
LogP4.03
Rot. Bonds7

About (3S,5S)-5-(4-fluoro-3-methylphenyl)-3-N-[2-(4-methoxyphenyl)ethyl]-1-N-propan-2-ylpiperidine-1,3-dicarboxamide

(3S,5S)-5-(4-fluoro-3-methylphenyl)-3-N-[2-(4-methoxyphenyl)ethyl]-1-N-propan-2-ylpiperidine-1,3-dicarboxamide (PubChem CID 92996949) has the molecular formula C26H34FN3O3 and a molecular weight of 455.57 g/mol. Its IUPAC name is (3S,5S)-5-(4-fluoro-3-methylphenyl)-3-N-[2-(4-methoxyphenyl)ethyl]-1-N-propan-2-ylpiperidine-1,3-dicarboxamide.

Molecular Properties

Compound Name(3S,5S)-5-(4-fluoro-3-methylphenyl)-3-N-[2-(4-methoxyphenyl)ethyl]-1-N-propan-2-ylpiperidine-1,3-dicarboxamide
PubChem CID92996949
Molecular FormulaC26H34FN3O3
Molecular Weight455.57 g/mol
Exact Mass455.26
IUPAC Name(3S,5S)-5-(4-fluoro-3-methylphenyl)-3-N-[2-(4-methoxyphenyl)ethyl]-1-N-propan-2-ylpiperidine-1,3-dicarboxamide
SMILESCOc1ccc(CCNC(=O)[C@H]2C[C@@H](c3ccc(F)c(C)c3)CN(C(=O)NC(C)C)C2)cc1
InChIInChI=1S/C26H34FN3O3/c1-17(2)29-26(32)30-15-21(20-7-10-24(27)18(3)13-20)14-22(16-30)25(31)28-12-11-19-5-8-23(33-4)9-6-19/h5-10,13,17,21-22H,11-12,14-16H2,1-4H3,(H,28,31)(H,29,32)/t21-,22+/m1/s1
InChIKeyQPLRODALEHVSOM-YADHBBJMSA-N
XLogP4.03
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.57
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3R,5R)-5-(4-fluoro-3-methylphenyl)-3-N-[(3-fluorophenyl)methyl]-1-N-propan-2-ylpiperidine-1,3-dicarboxamide
CID 92996947
1-acetyl-6-(4-fluoro-3-methylphenyl)-N-[2-(4-methoxyphenyl)ethyl]piperidine-3-carboxamide
CID 46067533
(3R,5R)-1-N-butyl-5-(4-fluoro-3-methylphenyl)-3-N-(4-methoxyphenyl)piperidine-1,3-dicarboxamide
CID 92997182
(3R,5S)-1-N-benzyl-5-(4-fluoro-3-methylphenyl)-3-N-[2-(2-methoxyphenyl)ethyl]piperidine-1,3-dicarboxamide
CID 93001938
N-[2-(dimethylamino)ethyl]-5-(4-fluoro-3-methylphenyl)-1-[(4-methoxyphenyl)methyl]piperidine-3-carboxamide
CID 42866616
(3R,5S)-1-N-butyl-5-(4-fluoro-3-methylphenyl)-3-N-[2-(2-methoxyphenyl)ethyl]piperidine-1,3-dicarboxamide
CID 93000799
5-(4-fluoro-3-methylphenyl)-N-(4-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]piperidine-3-carboxamide
CID 42866558
(3R,5R)-1-(3-fluorobenzoyl)-N-[2-(4-methoxyphenyl)ethyl]-5-phenylpiperidine-3-carboxamide
CID 92995239
(3S,5S)-1-(3-fluorobenzoyl)-N-[2-(4-methoxyphenyl)ethyl]-5-phenylpiperidine-3-carboxamide
CID 92995242
(3S,5S)-1-N-benzyl-5-(4-fluoro-3-methylphenyl)-3-N-[(1R)-1-phenylethyl]piperidine-1,3-dicarboxamide
CID 129420900
(3S,5S)-1-[(2-fluorophenyl)methyl]-N-[2-(4-methoxyphenyl)ethyl]-5-(3-methylphenyl)piperidine-3-carboxamide
CID 92996176
(3S,5R)-1-(4-methoxybenzoyl)-5-phenyl-N-(2-phenylethyl)piperidine-3-carboxamide
CID 92994736

Frequently Asked Questions

What is the IUPAC name of (3S,5S)-5-(4-fluoro-3-methylphenyl)-3-N-[2-(4-methoxyphenyl)ethyl]-1-N-propan-2-ylpiperidine-1,3-dicarboxamide?
The IUPAC name of (3S,5S)-5-(4-fluoro-3-methylphenyl)-3-N-[2-(4-methoxyphenyl)ethyl]-1-N-propan-2-ylpiperidine-1,3-dicarboxamide (CID 92996949) is (3S,5S)-5-(4-fluoro-3-methylphenyl)-3-N-[2-(4-methoxyphenyl)ethyl]-1-N-propan-2-ylpiperidine-1,3-dicarboxamide.
What is the SMILES notation for (3S,5S)-5-(4-fluoro-3-methylphenyl)-3-N-[2-(4-methoxyphenyl)ethyl]-1-N-propan-2-ylpiperidine-1,3-dicarboxamide?
The canonical SMILES for (3S,5S)-5-(4-fluoro-3-methylphenyl)-3-N-[2-(4-methoxyphenyl)ethyl]-1-N-propan-2-ylpiperidine-1,3-dicarboxamide is COc1ccc(CCNC(=O)[C@H]2C[C@@H](c3ccc(F)c(C)c3)CN(C(=O)NC(C)C)C2)cc1.
What is the InChIKey of (3S,5S)-5-(4-fluoro-3-methylphenyl)-3-N-[2-(4-methoxyphenyl)ethyl]-1-N-propan-2-ylpiperidine-1,3-dicarboxamide?
The InChIKey is QPLRODALEHVSOM-YADHBBJMSA-N. The full InChI is InChI=1S/C26H34FN3O3/c1-17(2)29-26(32)30-15-21(20-7-10-24(27)18(3)13-20)14-22(16-30)25(31)28-12-11-19-5-8-23(33-4)9-6-19/h5-10,13,17,21-22H,11-12,14-16H2,1-4H3,(H,28,31)(H,29,32)/t21-,22+/m1/s1.
What are the key properties of (3S,5S)-5-(4-fluoro-3-methylphenyl)-3-N-[2-(4-methoxyphenyl)ethyl]-1-N-propan-2-ylpiperidine-1,3-dicarboxamide?
(3S,5S)-5-(4-fluoro-3-methylphenyl)-3-N-[2-(4-methoxyphenyl)ethyl]-1-N-propan-2-ylpiperidine-1,3-dicarboxamide has a molecular weight of 455.57 g/mol, XLogP of 4.03, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-5-(4-fluoro-3-methylphenyl)-3-N-[2-(4-methoxyphenyl)ethyl]-1-N-propan-2-ylpiperidine-1,3-dicarboxamide is sourced from PubChem (CID 92996949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).