(3R,5S)-5-[(3-fluorophenoxy)methyl]-N-[(4-methoxyphenyl)methyl]-1-[(1-methylimidazol-2-yl)methyl]piperidine-3-carboxamide

C26H31FN4O3 — CID 56854660

IUPAC(3R,5S)-5-[(3-fluorophenoxy)methyl]-N-[(4-methoxyphenyl)methyl]-1-[(1-methylimidazol-2-yl)methyl]piperidine-3-carboxamide
SMILESCOc1ccc(CNC(=O)[C@@H]2C[C@H](COc3cccc(F)c3)CN(Cc3nccn3C)C2)cc1
InChIInChI=1S/C26H31FN4O3/c1-30-11-10-28-25(30)17-31-15-20(18-34-24-5-3-4-22(27)13-24)12-21(16-31)26(32)29-14-19-6-8-23(33-2)9-7-19/h3-11,13,20-21H,12,14-18H2,1-2H3,(H,29,32)/t20-,21+/m0/s1
InChIKeyDIQRXHUTGJKJFT-LEWJYISDSA-N
MW466.56 g/mol
LogP3.40
Rot. Bonds9

About (3R,5S)-5-[(3-fluorophenoxy)methyl]-N-[(4-methoxyphenyl)methyl]-1-[(1-methylimidazol-2-yl)methyl]piperidine-3-carboxamide

(3R,5S)-5-[(3-fluorophenoxy)methyl]-N-[(4-methoxyphenyl)methyl]-1-[(1-methylimidazol-2-yl)methyl]piperidine-3-carboxamide (PubChem CID 56854660) has the molecular formula C26H31FN4O3 and a molecular weight of 466.56 g/mol. Its IUPAC name is (3R,5S)-5-[(3-fluorophenoxy)methyl]-N-[(4-methoxyphenyl)methyl]-1-[(1-methylimidazol-2-yl)methyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3R,5S)-5-[(3-fluorophenoxy)methyl]-N-[(4-methoxyphenyl)methyl]-1-[(1-methylimidazol-2-yl)methyl]piperidine-3-carboxamide
PubChem CID56854660
Molecular FormulaC26H31FN4O3
Molecular Weight466.56 g/mol
Exact Mass466.24
IUPAC Name(3R,5S)-5-[(3-fluorophenoxy)methyl]-N-[(4-methoxyphenyl)methyl]-1-[(1-methylimidazol-2-yl)methyl]piperidine-3-carboxamide
SMILESCOc1ccc(CNC(=O)[C@@H]2C[C@H](COc3cccc(F)c3)CN(Cc3nccn3C)C2)cc1
InChIInChI=1S/C26H31FN4O3/c1-30-11-10-28-25(30)17-31-15-20(18-34-24-5-3-4-22(27)13-24)12-21(16-31)26(32)29-14-19-6-8-23(33-2)9-7-19/h3-11,13,20-21H,12,14-18H2,1-2H3,(H,29,32)/t20-,21+/m0/s1
InChIKeyDIQRXHUTGJKJFT-LEWJYISDSA-N
XLogP3.40
TPSA68.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.56
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(3R,5S)-N-[(3,4-dimethoxyphenyl)methyl]-1-[(1-methylimidazol-2-yl)methyl]-5-[[3-(trifluoromethyl)phenoxy]methyl]piperidine-3-carboxamide
CID 56855813
(3R,5S)-1-[(3,4-dimethoxyphenyl)methyl]-5-[(3-fluorophenoxy)methyl]-N-(3-methoxypropyl)piperidine-3-carboxamide
CID 56859078
(3R,5S)-5-[(3-fluorophenoxy)methyl]-1-[(4-hydroxyphenyl)methyl]-N-(2-methylpropyl)piperidine-3-carboxamide
CID 56860922
(3R,5S)-5-[(3-fluorophenoxy)methyl]-N-(2-hydroxyethyl)-1-[(4-hydroxyphenyl)methyl]piperidine-3-carboxamide
CID 56853508
[(3R,5S)-1-[(1-methylimidazol-2-yl)methyl]-5-[[3-(trifluoromethyl)phenoxy]methyl]piperidin-3-yl]-pyrrolidin-1-ylmethanone
CID 56857620
(3R,5S)-1-[(1-methylimidazol-2-yl)methyl]-N-(2-morpholin-4-ylethyl)-5-(pyridin-3-yloxymethyl)piperidine-3-carboxamide
CID 56858217
(3R,5S)-5-(2,3-dihydro-1H-inden-5-yloxymethyl)-1-[(1-methylimidazol-2-yl)methyl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]piperidine-3-carboxamide
CID 56852371
(3R,5S)-N-[(3,5-dimethylphenyl)methyl]-1-[(1-methylimidazol-2-yl)methyl]-5-(morpholin-4-ylmethyl)piperidine-3-carboxamide
CID 56853910
(3R,5S)-N-[(1-ethylpyrrolidin-2-yl)methyl]-5-[(3-fluorophenoxy)methyl]-1-(naphthalen-2-ylmethyl)piperidine-3-carboxamide
CID 56853484
(3R,5S)-N-[(4-methoxyphenyl)methyl]-5-[(4-methylpiperazin-1-yl)methyl]-1-(naphthalen-2-ylmethyl)piperidine-3-carboxamide
CID 56857897
(3R,5S)-1-[(3,4-dimethoxyphenyl)methyl]-5-[(3-fluorophenoxy)methyl]-N,N-dimethylpiperidine-3-carboxamide
CID 56856122
(3R,5S)-5-[(3-fluorophenoxy)methyl]-1-(1H-indol-3-ylmethyl)-N-(2-phenylethyl)piperidine-3-carboxamide
CID 56858142

Frequently Asked Questions

What is the IUPAC name of (3R,5S)-5-[(3-fluorophenoxy)methyl]-N-[(4-methoxyphenyl)methyl]-1-[(1-methylimidazol-2-yl)methyl]piperidine-3-carboxamide?
The IUPAC name of (3R,5S)-5-[(3-fluorophenoxy)methyl]-N-[(4-methoxyphenyl)methyl]-1-[(1-methylimidazol-2-yl)methyl]piperidine-3-carboxamide (CID 56854660) is (3R,5S)-5-[(3-fluorophenoxy)methyl]-N-[(4-methoxyphenyl)methyl]-1-[(1-methylimidazol-2-yl)methyl]piperidine-3-carboxamide.
What is the SMILES notation for (3R,5S)-5-[(3-fluorophenoxy)methyl]-N-[(4-methoxyphenyl)methyl]-1-[(1-methylimidazol-2-yl)methyl]piperidine-3-carboxamide?
The canonical SMILES for (3R,5S)-5-[(3-fluorophenoxy)methyl]-N-[(4-methoxyphenyl)methyl]-1-[(1-methylimidazol-2-yl)methyl]piperidine-3-carboxamide is COc1ccc(CNC(=O)[C@@H]2C[C@H](COc3cccc(F)c3)CN(Cc3nccn3C)C2)cc1.
What is the InChIKey of (3R,5S)-5-[(3-fluorophenoxy)methyl]-N-[(4-methoxyphenyl)methyl]-1-[(1-methylimidazol-2-yl)methyl]piperidine-3-carboxamide?
The InChIKey is DIQRXHUTGJKJFT-LEWJYISDSA-N. The full InChI is InChI=1S/C26H31FN4O3/c1-30-11-10-28-25(30)17-31-15-20(18-34-24-5-3-4-22(27)13-24)12-21(16-31)26(32)29-14-19-6-8-23(33-2)9-7-19/h3-11,13,20-21H,12,14-18H2,1-2H3,(H,29,32)/t20-,21+/m0/s1.
What are the key properties of (3R,5S)-5-[(3-fluorophenoxy)methyl]-N-[(4-methoxyphenyl)methyl]-1-[(1-methylimidazol-2-yl)methyl]piperidine-3-carboxamide?
(3R,5S)-5-[(3-fluorophenoxy)methyl]-N-[(4-methoxyphenyl)methyl]-1-[(1-methylimidazol-2-yl)methyl]piperidine-3-carboxamide has a molecular weight of 466.56 g/mol, XLogP of 3.40, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-5-[(3-fluorophenoxy)methyl]-N-[(4-methoxyphenyl)methyl]-1-[(1-methylimidazol-2-yl)methyl]piperidine-3-carboxamide is sourced from PubChem (CID 56854660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).