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

C32H33FN4O3 — CID 43931832

IUPACN-[3-(4-tert-butylbenzoyl)phenyl]-1-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide
SMILESCC(C)(C)c1ccc(C(=O)c2cccc(NC(=O)C3CCCN(Cc4nc(-c5ccc(F)cc5)no4)C3)c2)cc1
InChIInChI=1S/C32H33FN4O3/c1-32(2,3)25-13-9-21(10-14-25)29(38)23-6-4-8-27(18-23)34-31(39)24-7-5-17-37(19-24)20-28-35-30(36-40-28)22-11-15-26(33)16-12-22/h4,6,8-16,18,24H,5,7,17,19-20H2,1-3H3,(H,34,39)
InChIKeyXNJLHTDDVUZKKY-UHFFFAOYSA-N
MW540.64 g/mol
LogP6.25
Rot. Bonds7

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

N-[3-(4-tert-butylbenzoyl)phenyl]-1-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide (PubChem CID 43931832) has the molecular formula C32H33FN4O3 and a molecular weight of 540.64 g/mol. Its IUPAC name is N-[3-(4-tert-butylbenzoyl)phenyl]-1-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide.

Molecular Properties

Compound NameN-[3-(4-tert-butylbenzoyl)phenyl]-1-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide
PubChem CID43931832
Molecular FormulaC32H33FN4O3
Molecular Weight540.64 g/mol
Exact Mass540.25
IUPAC NameN-[3-(4-tert-butylbenzoyl)phenyl]-1-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide
SMILESCC(C)(C)c1ccc(C(=O)c2cccc(NC(=O)C3CCCN(Cc4nc(-c5ccc(F)cc5)no4)C3)c2)cc1
InChIInChI=1S/C32H33FN4O3/c1-32(2,3)25-13-9-21(10-14-25)29(38)23-6-4-8-27(18-23)34-31(39)24-7-5-17-37(19-24)20-28-35-30(36-40-28)22-11-15-26(33)16-12-22/h4,6,8-16,18,24H,5,7,17,19-20H2,1-3H3,(H,34,39)
InChIKeyXNJLHTDDVUZKKY-UHFFFAOYSA-N
XLogP6.25
TPSA88.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.64
LogP ≤ 56.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[3-[(4-tert-butylbenzoyl)amino]phenyl]-1-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide
CID 43931833
N-(3-bromophenyl)-1-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide
CID 43931543
1-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(3,4-dimethylphenyl)piperidine-3-carboxamide
CID 43931961
1-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(3,4-dichlorophenyl)piperidine-3-carboxamide
CID 43932116
1-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[3-(2-phenylethoxy)phenyl]piperidine-3-carboxamide
CID 43932338
dimethyl 5-[[1-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carbonyl]amino]benzene-1,3-dicarboxylate
CID 43931717
1-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(3-fluorophenyl)piperidine-3-carboxamide
CID 43932890
N-(4-bromo-3-methylphenyl)-1-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide
CID 43932035
N-(3-bromophenyl)-1-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide
CID 43932815
N-(4-fluorophenyl)-1-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide
CID 43930801
1-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(4-phenoxyphenyl)piperidine-3-carboxamide
CID 43931975
1-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(2-ethylphenyl)piperidine-3-carboxamide
CID 43931962

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-tert-butylbenzoyl)phenyl]-1-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide?
The IUPAC name of N-[3-(4-tert-butylbenzoyl)phenyl]-1-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide (CID 43931832) is N-[3-(4-tert-butylbenzoyl)phenyl]-1-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide.
What is the SMILES notation for N-[3-(4-tert-butylbenzoyl)phenyl]-1-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide?
The canonical SMILES for N-[3-(4-tert-butylbenzoyl)phenyl]-1-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide is CC(C)(C)c1ccc(C(=O)c2cccc(NC(=O)C3CCCN(Cc4nc(-c5ccc(F)cc5)no4)C3)c2)cc1.
What is the InChIKey of N-[3-(4-tert-butylbenzoyl)phenyl]-1-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide?
The InChIKey is XNJLHTDDVUZKKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33FN4O3/c1-32(2,3)25-13-9-21(10-14-25)29(38)23-6-4-8-27(18-23)34-31(39)24-7-5-17-37(19-24)20-28-35-30(36-40-28)22-11-15-26(33)16-12-22/h4,6,8-16,18,24H,5,7,17,19-20H2,1-3H3,(H,34,39).
What are the key properties of N-[3-(4-tert-butylbenzoyl)phenyl]-1-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide?
N-[3-(4-tert-butylbenzoyl)phenyl]-1-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide has a molecular weight of 540.64 g/mol, XLogP of 6.25, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-tert-butylbenzoyl)phenyl]-1-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide is sourced from PubChem (CID 43931832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).