4-tert-butyl-N-[1-[4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]-1-oxopropan-2-yl]benzamide

C26H31F2N3O4 — CID 55545517

IUPAC4-tert-butyl-N-[1-[4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]-1-oxopropan-2-yl]benzamide
SMILESCC(NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)N1CCN(C(=O)c2ccccc2OC(F)F)CC1
InChIInChI=1S/C26H31F2N3O4/c1-17(29-22(32)18-9-11-19(12-10-18)26(2,3)4)23(33)30-13-15-31(16-14-30)24(34)20-7-5-6-8-21(20)35-25(27)28/h5-12,17,25H,13-16H2,1-4H3,(H,29,32)
InChIKeyJCAJTNKRWRWQBC-UHFFFAOYSA-N
MW487.55 g/mol
LogP3.69
Rot. Bonds6

About 4-tert-butyl-N-[1-[4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]-1-oxopropan-2-yl]benzamide

4-tert-butyl-N-[1-[4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]-1-oxopropan-2-yl]benzamide (PubChem CID 55545517) has the molecular formula C26H31F2N3O4 and a molecular weight of 487.55 g/mol. Its IUPAC name is 4-tert-butyl-N-[1-[4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]-1-oxopropan-2-yl]benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-[1-[4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]-1-oxopropan-2-yl]benzamide
PubChem CID55545517
Molecular FormulaC26H31F2N3O4
Molecular Weight487.55 g/mol
Exact Mass487.23
IUPAC Name4-tert-butyl-N-[1-[4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]-1-oxopropan-2-yl]benzamide
SMILESCC(NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)N1CCN(C(=O)c2ccccc2OC(F)F)CC1
InChIInChI=1S/C26H31F2N3O4/c1-17(29-22(32)18-9-11-19(12-10-18)26(2,3)4)23(33)30-13-15-31(16-14-30)24(34)20-7-5-6-8-21(20)35-25(27)28/h5-12,17,25H,13-16H2,1-4H3,(H,29,32)
InChIKeyJCAJTNKRWRWQBC-UHFFFAOYSA-N
XLogP3.69
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.55
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-oxo-1-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]propan-2-yl]benzamide
CID 55586100
4-tert-butyl-N-[(2S)-1-[4-(furan-2-carbonyl)piperazin-1-yl]-1-oxopropan-2-yl]benzamide
CID 38911698
(4-aminophenyl)-[4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]methanone;hydrochloride
CID 119703716
1-[4-[4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]phenyl]ethanone
CID 26239975
1-[4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]-2-morpholin-4-ylethane-1,2-dione
CID 55470739
4-butoxy-N-[2-[4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]-2-oxoethyl]benzamide
CID 55548234
[2-(difluoromethoxy)phenyl]-(4-hydroxypiperidin-1-yl)methanone
CID 43391804
[4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]-(2,4-dimethoxyphenyl)methanone
CID 55548173
[4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]-(3-ethoxy-4-methoxyphenyl)methanone
CID 55548437
2-(4-chloro-2-fluorophenyl)-1-[4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]-2-hydroxyethanone
CID 139008834
4-tert-butyl-N-[1-oxo-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propan-2-yl]benzamide
CID 6067733
N-[(2S)-1-amino-1-oxopropan-2-yl]-2-(difluoromethoxy)benzamide
CID 95577209

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[1-[4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]-1-oxopropan-2-yl]benzamide?
The IUPAC name of 4-tert-butyl-N-[1-[4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]-1-oxopropan-2-yl]benzamide (CID 55545517) is 4-tert-butyl-N-[1-[4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]-1-oxopropan-2-yl]benzamide.
What is the SMILES notation for 4-tert-butyl-N-[1-[4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]-1-oxopropan-2-yl]benzamide?
The canonical SMILES for 4-tert-butyl-N-[1-[4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]-1-oxopropan-2-yl]benzamide is CC(NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)N1CCN(C(=O)c2ccccc2OC(F)F)CC1.
What is the InChIKey of 4-tert-butyl-N-[1-[4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]-1-oxopropan-2-yl]benzamide?
The InChIKey is JCAJTNKRWRWQBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31F2N3O4/c1-17(29-22(32)18-9-11-19(12-10-18)26(2,3)4)23(33)30-13-15-31(16-14-30)24(34)20-7-5-6-8-21(20)35-25(27)28/h5-12,17,25H,13-16H2,1-4H3,(H,29,32).
What are the key properties of 4-tert-butyl-N-[1-[4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]-1-oxopropan-2-yl]benzamide?
4-tert-butyl-N-[1-[4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]-1-oxopropan-2-yl]benzamide has a molecular weight of 487.55 g/mol, XLogP of 3.69, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[1-[4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]-1-oxopropan-2-yl]benzamide is sourced from PubChem (CID 55545517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).