1-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[[4-[(4-fluorophenyl)methoxy]phenyl]methyl]piperidine-3-carboxamide

C33H37FN4O3 — CID 43932177

IUPAC1-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[[4-[(4-fluorophenyl)methoxy]phenyl]methyl]piperidine-3-carboxamide
SMILESCC(C)(C)c1ccc(-c2noc(CN3CCCC(C(=O)NCc4ccc(OCc5ccc(F)cc5)cc4)C3)n2)cc1
InChIInChI=1S/C33H37FN4O3/c1-33(2,3)27-12-10-25(11-13-27)31-36-30(41-37-31)21-38-18-4-5-26(20-38)32(39)35-19-23-8-16-29(17-9-23)40-22-24-6-14-28(34)15-7-24/h6-17,26H,4-5,18-22H2,1-3H3,(H,35,39)
InChIKeyWLOMFZOVSIBHIE-UHFFFAOYSA-N
MW556.68 g/mol
LogP6.28
Rot. Bonds9

About 1-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[[4-[(4-fluorophenyl)methoxy]phenyl]methyl]piperidine-3-carboxamide

1-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[[4-[(4-fluorophenyl)methoxy]phenyl]methyl]piperidine-3-carboxamide (PubChem CID 43932177) has the molecular formula C33H37FN4O3 and a molecular weight of 556.68 g/mol. Its IUPAC name is 1-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[[4-[(4-fluorophenyl)methoxy]phenyl]methyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name1-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[[4-[(4-fluorophenyl)methoxy]phenyl]methyl]piperidine-3-carboxamide
PubChem CID43932177
Molecular FormulaC33H37FN4O3
Molecular Weight556.68 g/mol
Exact Mass556.28
IUPAC Name1-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[[4-[(4-fluorophenyl)methoxy]phenyl]methyl]piperidine-3-carboxamide
SMILESCC(C)(C)c1ccc(-c2noc(CN3CCCC(C(=O)NCc4ccc(OCc5ccc(F)cc5)cc4)C3)n2)cc1
InChIInChI=1S/C33H37FN4O3/c1-33(2,3)27-12-10-25(11-13-27)31-36-30(41-37-31)21-38-18-4-5-26(20-38)32(39)35-19-23-8-16-29(17-9-23)40-22-24-6-14-28(34)15-7-24/h6-17,26H,4-5,18-22H2,1-3H3,(H,35,39)
InChIKeyWLOMFZOVSIBHIE-UHFFFAOYSA-N
XLogP6.28
TPSA80.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.68
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[4-[(4-fluorophenyl)methoxy]phenyl]methyl]-1-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide
CID 43930960
1-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[(4-propan-2-yloxyphenyl)methyl]piperidine-3-carboxamide
CID 43932235
N-[(4-ethoxyphenyl)methyl]-1-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide
CID 43930994
N-[[4-[(4-fluorophenyl)methoxy]phenyl]methyl]-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperidine-4-carboxamide
CID 38115433
1-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[(4-imidazol-1-ylphenyl)methyl]piperidine-3-carboxamide
CID 43932238
1-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[(4-pyrrolidin-1-ylphenyl)methyl]piperidine-3-carboxamide
CID 43930987
1-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(4-ethoxyphenyl)piperidine-3-carboxamide
CID 43931974
(3R)-1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[(4-methoxyphenyl)methyl]piperidine-3-carboxamide
CID 26772872
1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[(4-ethoxyphenyl)methyl]piperidine-3-carboxamide
CID 43931365
N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-[(4-fluorophenyl)methyl]piperidine-3-carboxamide
CID 132668566
1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[(4-fluorophenyl)methyl]piperidine-3-carboxamide
CID 43932658
1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-N-[(4-propan-2-yloxyphenyl)methyl]piperidine-3-carboxamide
CID 43929323

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[[4-[(4-fluorophenyl)methoxy]phenyl]methyl]piperidine-3-carboxamide?
The IUPAC name of 1-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[[4-[(4-fluorophenyl)methoxy]phenyl]methyl]piperidine-3-carboxamide (CID 43932177) is 1-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[[4-[(4-fluorophenyl)methoxy]phenyl]methyl]piperidine-3-carboxamide.
What is the SMILES notation for 1-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[[4-[(4-fluorophenyl)methoxy]phenyl]methyl]piperidine-3-carboxamide?
The canonical SMILES for 1-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[[4-[(4-fluorophenyl)methoxy]phenyl]methyl]piperidine-3-carboxamide is CC(C)(C)c1ccc(-c2noc(CN3CCCC(C(=O)NCc4ccc(OCc5ccc(F)cc5)cc4)C3)n2)cc1.
What is the InChIKey of 1-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[[4-[(4-fluorophenyl)methoxy]phenyl]methyl]piperidine-3-carboxamide?
The InChIKey is WLOMFZOVSIBHIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37FN4O3/c1-33(2,3)27-12-10-25(11-13-27)31-36-30(41-37-31)21-38-18-4-5-26(20-38)32(39)35-19-23-8-16-29(17-9-23)40-22-24-6-14-28(34)15-7-24/h6-17,26H,4-5,18-22H2,1-3H3,(H,35,39).
What are the key properties of 1-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[[4-[(4-fluorophenyl)methoxy]phenyl]methyl]piperidine-3-carboxamide?
1-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[[4-[(4-fluorophenyl)methoxy]phenyl]methyl]piperidine-3-carboxamide has a molecular weight of 556.68 g/mol, XLogP of 6.28, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[[4-[(4-fluorophenyl)methoxy]phenyl]methyl]piperidine-3-carboxamide is sourced from PubChem (CID 43932177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).