(3S,5R)-1-[(3,4-dimethoxyphenyl)methyl]-3-N-[(3,5-dimethylphenyl)methyl]-5-N-(4-fluorophenyl)piperidine-3,5-dicarboxamide

C31H36FN3O4 — CID 56859180

IUPAC(3S,5R)-1-[(3,4-dimethoxyphenyl)methyl]-3-N-[(3,5-dimethylphenyl)methyl]-5-N-(4-fluorophenyl)piperidine-3,5-dicarboxamide
SMILESCOc1ccc(CN2C[C@@H](C(=O)NCc3cc(C)cc(C)c3)C[C@@H](C(=O)Nc3ccc(F)cc3)C2)cc1OC
InChIInChI=1S/C31H36FN3O4/c1-20-11-21(2)13-23(12-20)16-33-30(36)24-15-25(31(37)34-27-8-6-26(32)7-9-27)19-35(18-24)17-22-5-10-28(38-3)29(14-22)39-4/h5-14,24-25H,15-19H2,1-4H3,(H,33,36)(H,34,37)/t24-,25+/m0/s1
InChIKeyXIDUNQRPGPFOBU-LOSJGSFVSA-N
MW533.64 g/mol
LogP4.85
Rot. Bonds9

About (3S,5R)-1-[(3,4-dimethoxyphenyl)methyl]-3-N-[(3,5-dimethylphenyl)methyl]-5-N-(4-fluorophenyl)piperidine-3,5-dicarboxamide

(3S,5R)-1-[(3,4-dimethoxyphenyl)methyl]-3-N-[(3,5-dimethylphenyl)methyl]-5-N-(4-fluorophenyl)piperidine-3,5-dicarboxamide (PubChem CID 56859180) has the molecular formula C31H36FN3O4 and a molecular weight of 533.64 g/mol. Its IUPAC name is (3S,5R)-1-[(3,4-dimethoxyphenyl)methyl]-3-N-[(3,5-dimethylphenyl)methyl]-5-N-(4-fluorophenyl)piperidine-3,5-dicarboxamide.

Molecular Properties

Compound Name(3S,5R)-1-[(3,4-dimethoxyphenyl)methyl]-3-N-[(3,5-dimethylphenyl)methyl]-5-N-(4-fluorophenyl)piperidine-3,5-dicarboxamide
PubChem CID56859180
Molecular FormulaC31H36FN3O4
Molecular Weight533.64 g/mol
Exact Mass533.27
IUPAC Name(3S,5R)-1-[(3,4-dimethoxyphenyl)methyl]-3-N-[(3,5-dimethylphenyl)methyl]-5-N-(4-fluorophenyl)piperidine-3,5-dicarboxamide
SMILESCOc1ccc(CN2C[C@@H](C(=O)NCc3cc(C)cc(C)c3)C[C@@H](C(=O)Nc3ccc(F)cc3)C2)cc1OC
InChIInChI=1S/C31H36FN3O4/c1-20-11-21(2)13-23(12-20)16-33-30(36)24-15-25(31(37)34-27-8-6-26(32)7-9-27)19-35(18-24)17-22-5-10-28(38-3)29(14-22)39-4/h5-14,24-25H,15-19H2,1-4H3,(H,33,36)(H,34,37)/t24-,25+/m0/s1
InChIKeyXIDUNQRPGPFOBU-LOSJGSFVSA-N
XLogP4.85
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.64
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3S,5R)-3-N-[(3,4-dimethoxyphenyl)methyl]-5-N-(4-fluorophenyl)piperidine-3,5-dicarboxamide
CID 56855768
(3S,5R)-5-N-(2,3-dihydro-1H-inden-5-yl)-3-N-[(3,5-dimethylphenyl)methyl]-1-[(4-hydroxyphenyl)methyl]piperidine-3,5-dicarboxamide
CID 56852056
(3R,5S)-N-(2,3-dihydro-1H-inden-5-yl)-1-[(3,4-dimethoxyphenyl)methyl]-5-(piperidine-1-carbonyl)piperidine-3-carboxamide
CID 56852844
N-[3-(3,4-dimethoxyphenyl)propyl]-1-[(4-fluorophenyl)methyl]piperidine-3-carboxamide
CID 46765225
(3R,5R)-N-butyl-1-[(3,4-dimethoxyphenyl)methyl]-5-(pyrrolidin-1-ylmethyl)piperidine-3-carboxamide
CID 56858639
(3R,5S)-5-[(4-fluorophenyl)carbamoyl]-1-[(3-hydroxyphenyl)methyl]piperidine-3-carboxylic acid
CID 133132479
5-(4-fluoro-3-methylphenyl)-N-(4-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]piperidine-3-carboxamide
CID 42866558
(3R,5S)-N-[(3,4-dimethoxyphenyl)methyl]-1-[(4-hydroxyphenyl)methyl]-5-[(6-methyl-3-pyridinyl)oxymethyl]piperidine-3-carboxamide
CID 56856511
N-(2,4-dimethoxyphenyl)-5-(4-fluoro-3-methylphenyl)-1-[(4-fluorophenyl)methyl]piperidine-3-carboxamide
CID 42869899
N-[(3,4-dimethoxyphenyl)methyl]-N'-(4-fluorophenyl)-2,2-dimethylpropanediamide
CID 108965127
(3R,5S)-1-[(3,4-dimethoxyphenyl)methyl]-5-[(3-fluorophenoxy)methyl]-N-(3-methoxypropyl)piperidine-3-carboxamide
CID 56859078
5-(4-fluorophenyl)-N-(2-methoxyethyl)-1-[(4-methoxyphenyl)methyl]piperidine-3-carboxamide
CID 42866511

Frequently Asked Questions

What is the IUPAC name of (3S,5R)-1-[(3,4-dimethoxyphenyl)methyl]-3-N-[(3,5-dimethylphenyl)methyl]-5-N-(4-fluorophenyl)piperidine-3,5-dicarboxamide?
The IUPAC name of (3S,5R)-1-[(3,4-dimethoxyphenyl)methyl]-3-N-[(3,5-dimethylphenyl)methyl]-5-N-(4-fluorophenyl)piperidine-3,5-dicarboxamide (CID 56859180) is (3S,5R)-1-[(3,4-dimethoxyphenyl)methyl]-3-N-[(3,5-dimethylphenyl)methyl]-5-N-(4-fluorophenyl)piperidine-3,5-dicarboxamide.
What is the SMILES notation for (3S,5R)-1-[(3,4-dimethoxyphenyl)methyl]-3-N-[(3,5-dimethylphenyl)methyl]-5-N-(4-fluorophenyl)piperidine-3,5-dicarboxamide?
The canonical SMILES for (3S,5R)-1-[(3,4-dimethoxyphenyl)methyl]-3-N-[(3,5-dimethylphenyl)methyl]-5-N-(4-fluorophenyl)piperidine-3,5-dicarboxamide is COc1ccc(CN2C[C@@H](C(=O)NCc3cc(C)cc(C)c3)C[C@@H](C(=O)Nc3ccc(F)cc3)C2)cc1OC.
What is the InChIKey of (3S,5R)-1-[(3,4-dimethoxyphenyl)methyl]-3-N-[(3,5-dimethylphenyl)methyl]-5-N-(4-fluorophenyl)piperidine-3,5-dicarboxamide?
The InChIKey is XIDUNQRPGPFOBU-LOSJGSFVSA-N. The full InChI is InChI=1S/C31H36FN3O4/c1-20-11-21(2)13-23(12-20)16-33-30(36)24-15-25(31(37)34-27-8-6-26(32)7-9-27)19-35(18-24)17-22-5-10-28(38-3)29(14-22)39-4/h5-14,24-25H,15-19H2,1-4H3,(H,33,36)(H,34,37)/t24-,25+/m0/s1.
What are the key properties of (3S,5R)-1-[(3,4-dimethoxyphenyl)methyl]-3-N-[(3,5-dimethylphenyl)methyl]-5-N-(4-fluorophenyl)piperidine-3,5-dicarboxamide?
(3S,5R)-1-[(3,4-dimethoxyphenyl)methyl]-3-N-[(3,5-dimethylphenyl)methyl]-5-N-(4-fluorophenyl)piperidine-3,5-dicarboxamide has a molecular weight of 533.64 g/mol, XLogP of 4.85, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-1-[(3,4-dimethoxyphenyl)methyl]-3-N-[(3,5-dimethylphenyl)methyl]-5-N-(4-fluorophenyl)piperidine-3,5-dicarboxamide is sourced from PubChem (CID 56859180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).