N-tert-butyl-2-[4-[2-oxo-2-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]ethyl]-3-(2,2,2-trifluoroethoxy)phenoxy]acetamide

C29H34F3N3O6 — CID 54328894

IUPACN-tert-butyl-2-[4-[2-oxo-2-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]ethyl]-3-(2,2,2-trifluoroethoxy)phenoxy]acetamide
SMILESCC(C)(C)NC(=O)COc1ccc(CC(=O)N2CCC(N3C(=O)OCc4ccccc43)CC2)c(OCC(F)(F)F)c1
InChIInChI=1S/C29H34F3N3O6/c1-28(2,3)33-25(36)17-39-22-9-8-19(24(15-22)41-18-29(30,31)32)14-26(37)34-12-10-21(11-13-34)35-23-7-5-4-6-20(23)16-40-27(35)38/h4-9,15,21H,10-14,16-18H2,1-3H3,(H,33,36)
InChIKeySWXWIZISNLMILP-UHFFFAOYSA-N
MW577.60 g/mol
LogP4.61
Rot. Bonds8

About N-tert-butyl-2-[4-[2-oxo-2-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]ethyl]-3-(2,2,2-trifluoroethoxy)phenoxy]acetamide

N-tert-butyl-2-[4-[2-oxo-2-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]ethyl]-3-(2,2,2-trifluoroethoxy)phenoxy]acetamide (PubChem CID 54328894) has the molecular formula C29H34F3N3O6 and a molecular weight of 577.60 g/mol. Its IUPAC name is N-tert-butyl-2-[4-[2-oxo-2-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]ethyl]-3-(2,2,2-trifluoroethoxy)phenoxy]acetamide.

Molecular Properties

Compound NameN-tert-butyl-2-[4-[2-oxo-2-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]ethyl]-3-(2,2,2-trifluoroethoxy)phenoxy]acetamide
PubChem CID54328894
Molecular FormulaC29H34F3N3O6
Molecular Weight577.60 g/mol
Exact Mass577.24
IUPAC NameN-tert-butyl-2-[4-[2-oxo-2-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]ethyl]-3-(2,2,2-trifluoroethoxy)phenoxy]acetamide
SMILESCC(C)(C)NC(=O)COc1ccc(CC(=O)N2CCC(N3C(=O)OCc4ccccc43)CC2)c(OCC(F)(F)F)c1
InChIInChI=1S/C29H34F3N3O6/c1-28(2,3)33-25(36)17-39-22-9-8-19(24(15-22)41-18-29(30,31)32)14-26(37)34-12-10-21(11-13-34)35-23-7-5-4-6-20(23)16-40-27(35)38/h4-9,15,21H,10-14,16-18H2,1-3H3,(H,33,36)
InChIKeySWXWIZISNLMILP-UHFFFAOYSA-N
XLogP4.61
TPSA97.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.60
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-tert-butyl-2-[4-[2-oxo-2-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]ethyl]-3-(2,2,2-trifluoroethoxy)phenoxy]acetamide with MolForge

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Related Compounds

tert-butyl 2-[4-[2-oxo-2-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]ethyl]-3-(2,2,2-trifluoroethoxy)phenoxy]acetate
CID 18700179
1-[1-[2-[2-(2,2,2-trifluoroethoxy)phenyl]acetyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one
CID 15840433
1-[1-[2-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]acetyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one
CID 15840434
N-[4-[4-[2-oxo-2-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]-1-(2,2,2-trifluoroethoxy)ethyl]phenoxy]cyclohexyl]acetamide
CID 70272596
1-[1-[2-methoxy-4-[1-(pyridin-2-ylamino)propan-2-yloxy]benzoyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one
CID 19690949
1-[1-[4-[1-[3-(diethylamino)propanoyl]piperidin-4-yl]oxy-2-methoxybenzoyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one
CID 70107219
1-[1-(4-hydroxy-2-methoxybenzoyl)piperidin-4-yl]-4H-3,1-benzoxazin-2-one
CID 70065555
1-[1-[4-[1-[(2,6-dimethyl-1-oxidopyridin-1-ium-3-yl)methyl]piperidin-4-yl]oxy-2-methoxybenzoyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one
CID 10722297
2-[2-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]-4-(trifluoromethyl)pyrimidin-5-yl]-N-(1,3,4-thiadiazol-2-yl)acetamide
CID 139951733
tert-butyl (3S,4R)-3-methyl-4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidine-1-carboxylate
CID 90778389
tert-butyl 4-(6-bromo-2-oxo-4H-3,1-benzoxazin-1-yl)piperidine-1-carboxylate
CID 70106573
1-cyclohexyl-4H-3,1-benzoxazin-2-one;ethane
CID 54165833

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[4-[2-oxo-2-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]ethyl]-3-(2,2,2-trifluoroethoxy)phenoxy]acetamide?
The IUPAC name of N-tert-butyl-2-[4-[2-oxo-2-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]ethyl]-3-(2,2,2-trifluoroethoxy)phenoxy]acetamide (CID 54328894) is N-tert-butyl-2-[4-[2-oxo-2-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]ethyl]-3-(2,2,2-trifluoroethoxy)phenoxy]acetamide.
What is the SMILES notation for N-tert-butyl-2-[4-[2-oxo-2-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]ethyl]-3-(2,2,2-trifluoroethoxy)phenoxy]acetamide?
The canonical SMILES for N-tert-butyl-2-[4-[2-oxo-2-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]ethyl]-3-(2,2,2-trifluoroethoxy)phenoxy]acetamide is CC(C)(C)NC(=O)COc1ccc(CC(=O)N2CCC(N3C(=O)OCc4ccccc43)CC2)c(OCC(F)(F)F)c1.
What is the InChIKey of N-tert-butyl-2-[4-[2-oxo-2-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]ethyl]-3-(2,2,2-trifluoroethoxy)phenoxy]acetamide?
The InChIKey is SWXWIZISNLMILP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34F3N3O6/c1-28(2,3)33-25(36)17-39-22-9-8-19(24(15-22)41-18-29(30,31)32)14-26(37)34-12-10-21(11-13-34)35-23-7-5-4-6-20(23)16-40-27(35)38/h4-9,15,21H,10-14,16-18H2,1-3H3,(H,33,36).
What are the key properties of N-tert-butyl-2-[4-[2-oxo-2-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]ethyl]-3-(2,2,2-trifluoroethoxy)phenoxy]acetamide?
N-tert-butyl-2-[4-[2-oxo-2-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]ethyl]-3-(2,2,2-trifluoroethoxy)phenoxy]acetamide has a molecular weight of 577.60 g/mol, XLogP of 4.61, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[4-[2-oxo-2-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]ethyl]-3-(2,2,2-trifluoroethoxy)phenoxy]acetamide is sourced from PubChem (CID 54328894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).