(3S,5S)-1-N-benzyl-5-(4-fluoro-3-methylphenyl)-3-N-[(1R)-1-phenylethyl]piperidine-1,3-dicarboxamide

C29H32FN3O2 — CID 129420900

IUPAC(3S,5S)-1-N-benzyl-5-(4-fluoro-3-methylphenyl)-3-N-[(1R)-1-phenylethyl]piperidine-1,3-dicarboxamide
SMILESCc1cc([C@@H]2C[C@H](C(=O)N[C@H](C)c3ccccc3)CN(C(=O)NCc3ccccc3)C2)ccc1F
InChIInChI=1S/C29H32FN3O2/c1-20-15-24(13-14-27(20)30)25-16-26(28(34)32-21(2)23-11-7-4-8-12-23)19-33(18-25)29(35)31-17-22-9-5-3-6-10-22/h3-15,21,25-26H,16-19H2,1-2H3,(H,31,35)(H,32,34)/t21-,25-,26+/m1/s1
InChIKeyFPEXJXPBWMLNGG-QGDZQMKYSA-N
MW473.59 g/mol
LogP5.33
Rot. Bonds6

About (3S,5S)-1-N-benzyl-5-(4-fluoro-3-methylphenyl)-3-N-[(1R)-1-phenylethyl]piperidine-1,3-dicarboxamide

(3S,5S)-1-N-benzyl-5-(4-fluoro-3-methylphenyl)-3-N-[(1R)-1-phenylethyl]piperidine-1,3-dicarboxamide (PubChem CID 129420900) has the molecular formula C29H32FN3O2 and a molecular weight of 473.59 g/mol. Its IUPAC name is (3S,5S)-1-N-benzyl-5-(4-fluoro-3-methylphenyl)-3-N-[(1R)-1-phenylethyl]piperidine-1,3-dicarboxamide.

Molecular Properties

Compound Name(3S,5S)-1-N-benzyl-5-(4-fluoro-3-methylphenyl)-3-N-[(1R)-1-phenylethyl]piperidine-1,3-dicarboxamide
PubChem CID129420900
Molecular FormulaC29H32FN3O2
Molecular Weight473.59 g/mol
Exact Mass473.25
IUPAC Name(3S,5S)-1-N-benzyl-5-(4-fluoro-3-methylphenyl)-3-N-[(1R)-1-phenylethyl]piperidine-1,3-dicarboxamide
SMILESCc1cc([C@@H]2C[C@H](C(=O)N[C@H](C)c3ccccc3)CN(C(=O)NCc3ccccc3)C2)ccc1F
InChIInChI=1S/C29H32FN3O2/c1-20-15-24(13-14-27(20)30)25-16-26(28(34)32-21(2)23-11-7-4-8-12-23)19-33(18-25)29(35)31-17-22-9-5-3-6-10-22/h3-15,21,25-26H,16-19H2,1-2H3,(H,31,35)(H,32,34)/t21-,25-,26+/m1/s1
InChIKeyFPEXJXPBWMLNGG-QGDZQMKYSA-N
XLogP5.33
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.59
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-benzyl-5-(4-fluoro-3-methylphenyl)-N-(1-phenylethyl)piperidine-3-carboxamide
CID 42866536
(3R,5S)-1-(cyclopropanecarbonyl)-5-(4-fluoro-3-methylphenyl)-N-[(1R)-1-phenylethyl]piperidine-3-carboxamide
CID 98635565
(3R,5R)-3-N-(1,3-benzodioxol-5-ylmethyl)-1-N-benzyl-5-(4-fluoro-3-methylphenyl)piperidine-1,3-dicarboxamide
CID 92997174
(3R,5R)-5-(4-fluoro-3-methylphenyl)-3-N-[(3-fluorophenyl)methyl]-1-N-propan-2-ylpiperidine-1,3-dicarboxamide
CID 92996947
(3R,5S)-1-N-benzyl-5-(4-fluoro-3-methylphenyl)-3-N-[2-(2-methoxyphenyl)ethyl]piperidine-1,3-dicarboxamide
CID 93001938
(3R,5S)-1-N-ethyl-5-(4-fluoro-3-methylphenyl)-3-N-[(3-methylphenyl)methyl]piperidine-1,3-dicarboxamide
CID 92996923
(3R,5R)-5-(4-fluoro-3-methylphenyl)-1-N-phenyl-3-N-[[3-(trifluoromethyl)phenyl]methyl]piperidine-1,3-dicarboxamide
CID 92997150
(3R,5S)-1-(cyclopropanecarbonyl)-5-(4-fluoro-3-methylphenyl)-N-[(3-fluorophenyl)methyl]piperidine-3-carboxamide
CID 92996848
(3S,5S)-5-(4-fluoro-3-methylphenyl)-3-N-[2-(4-methoxyphenyl)ethyl]-1-N-propan-2-ylpiperidine-1,3-dicarboxamide
CID 92996949
(3R,5S)-1-benzyl-5-(3-methylphenyl)-N-[(1S)-1-phenylethyl]piperidine-3-carboxamide
CID 92996089
(3S,5R)-1-acetyl-5-(4-fluoro-3-methylphenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxamide
CID 92996611
(3R,5R)-1-(cyclopentanecarbonyl)-5-(4-fluoro-3-methylphenyl)-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide
CID 92996862

Frequently Asked Questions

What is the IUPAC name of (3S,5S)-1-N-benzyl-5-(4-fluoro-3-methylphenyl)-3-N-[(1R)-1-phenylethyl]piperidine-1,3-dicarboxamide?
The IUPAC name of (3S,5S)-1-N-benzyl-5-(4-fluoro-3-methylphenyl)-3-N-[(1R)-1-phenylethyl]piperidine-1,3-dicarboxamide (CID 129420900) is (3S,5S)-1-N-benzyl-5-(4-fluoro-3-methylphenyl)-3-N-[(1R)-1-phenylethyl]piperidine-1,3-dicarboxamide.
What is the SMILES notation for (3S,5S)-1-N-benzyl-5-(4-fluoro-3-methylphenyl)-3-N-[(1R)-1-phenylethyl]piperidine-1,3-dicarboxamide?
The canonical SMILES for (3S,5S)-1-N-benzyl-5-(4-fluoro-3-methylphenyl)-3-N-[(1R)-1-phenylethyl]piperidine-1,3-dicarboxamide is Cc1cc([C@@H]2C[C@H](C(=O)N[C@H](C)c3ccccc3)CN(C(=O)NCc3ccccc3)C2)ccc1F.
What is the InChIKey of (3S,5S)-1-N-benzyl-5-(4-fluoro-3-methylphenyl)-3-N-[(1R)-1-phenylethyl]piperidine-1,3-dicarboxamide?
The InChIKey is FPEXJXPBWMLNGG-QGDZQMKYSA-N. The full InChI is InChI=1S/C29H32FN3O2/c1-20-15-24(13-14-27(20)30)25-16-26(28(34)32-21(2)23-11-7-4-8-12-23)19-33(18-25)29(35)31-17-22-9-5-3-6-10-22/h3-15,21,25-26H,16-19H2,1-2H3,(H,31,35)(H,32,34)/t21-,25-,26+/m1/s1.
What are the key properties of (3S,5S)-1-N-benzyl-5-(4-fluoro-3-methylphenyl)-3-N-[(1R)-1-phenylethyl]piperidine-1,3-dicarboxamide?
(3S,5S)-1-N-benzyl-5-(4-fluoro-3-methylphenyl)-3-N-[(1R)-1-phenylethyl]piperidine-1,3-dicarboxamide has a molecular weight of 473.59 g/mol, XLogP of 5.33, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-1-N-benzyl-5-(4-fluoro-3-methylphenyl)-3-N-[(1R)-1-phenylethyl]piperidine-1,3-dicarboxamide is sourced from PubChem (CID 129420900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).