N-[3-(3,5-difluoro-4-trimethylsilylphenyl)-1-(oxan-4-yl)-2-oxopropyl]-3-oxo-1,2-oxazole-5-carboxamide

C21H26F2N2O5Si — CID 159160294

IUPACN-[3-(3,5-difluoro-4-trimethylsilylphenyl)-1-(oxan-4-yl)-2-oxopropyl]-3-oxo-1,2-oxazole-5-carboxamide
SMILESC[Si](C)(C)c1c(F)cc(CC(=O)C(NC(=O)c2cc(=O)[nH]o2)C2CCOCC2)cc1F
InChIInChI=1S/C21H26F2N2O5Si/c1-31(2,3)20-14(22)8-12(9-15(20)23)10-16(26)19(13-4-6-29-7-5-13)24-21(28)17-11-18(27)25-30-17/h8-9,11,13,19H,4-7,10H2,1-3H3,(H,24,28)(H,25,27)
InChIKeyKKKBUWCTIRXQEA-UHFFFAOYSA-N
MW452.53 g/mol
LogP2.13
Rot. Bonds7

About N-[3-(3,5-difluoro-4-trimethylsilylphenyl)-1-(oxan-4-yl)-2-oxopropyl]-3-oxo-1,2-oxazole-5-carboxamide

N-[3-(3,5-difluoro-4-trimethylsilylphenyl)-1-(oxan-4-yl)-2-oxopropyl]-3-oxo-1,2-oxazole-5-carboxamide (PubChem CID 159160294) has the molecular formula C21H26F2N2O5Si and a molecular weight of 452.53 g/mol. Its IUPAC name is N-[3-(3,5-difluoro-4-trimethylsilylphenyl)-1-(oxan-4-yl)-2-oxopropyl]-3-oxo-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound NameN-[3-(3,5-difluoro-4-trimethylsilylphenyl)-1-(oxan-4-yl)-2-oxopropyl]-3-oxo-1,2-oxazole-5-carboxamide
PubChem CID159160294
Molecular FormulaC21H26F2N2O5Si
Molecular Weight452.53 g/mol
Exact Mass452.16
IUPAC NameN-[3-(3,5-difluoro-4-trimethylsilylphenyl)-1-(oxan-4-yl)-2-oxopropyl]-3-oxo-1,2-oxazole-5-carboxamide
SMILESC[Si](C)(C)c1c(F)cc(CC(=O)C(NC(=O)c2cc(=O)[nH]o2)C2CCOCC2)cc1F
InChIInChI=1S/C21H26F2N2O5Si/c1-31(2,3)20-14(22)8-12(9-15(20)23)10-16(26)19(13-4-6-29-7-5-13)24-21(28)17-11-18(27)25-30-17/h8-9,11,13,19H,4-7,10H2,1-3H3,(H,24,28)(H,25,27)
InChIKeyKKKBUWCTIRXQEA-UHFFFAOYSA-N
XLogP2.13
TPSA101.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.53
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

N-[3-(3,5-difluoro-4-trimethylsilylphenyl)-1-(oxan-4-yl)-2-oxopropyl]-2-(6-oxopyrimidin-1-yl)acetamide
CID 159545861
2-amino-N-(3,5-difluoro-4-trimethylsilylphenyl)-2-(oxan-4-yl)acetamide
CID 140781478
N-[(1R)-3-(4-tert-butyl-3-fluorophenyl)-2-oxo-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]propyl]-2-(3-oxo-1,2-oxazol-5-yl)acetamide
CID 159106183
N-[(1R)-3-(4-tert-butyl-3-chlorophenyl)-1-(oxan-4-yl)-2-oxopropyl]-3,3,3-trifluoropropanamide
CID 147785989
N-[3-(4-tert-butyl-3-fluorophenyl)-1-(4,4-difluorocyclohexyl)-2-oxopropyl]-N-methyl-3-oxo-1,2-oxazole-5-carboxamide
CID 158417410
(3R)-N-[(1S)-3-(4-tert-butyl-3-chlorophenyl)-1-(oxan-4-yl)-2-oxopropyl]-5-oxopyrrolidine-3-carboxamide
CID 159498416
(2S)-N-[(1R)-3-(4-tert-butyl-3-chlorophenyl)-1-(oxan-4-yl)-2-oxopropyl]-2-hydroxypropanamide
CID 157118808
2-[[2-(6-methyl-3-pyridinyl)acetyl]amino]-2-(oxan-4-yl)acetic acid
CID 138034429
N-[(3-hydroxycyclobutyl)-(6-methoxy-3-pyridinyl)methyl]-3-oxo-1,2-oxazole-5-carboxamide
CID 91774198
1-methyl-3-[(1R)-1-[(3S)-oxolan-3-yl]ethyl]-1-[(3,4,5-trifluorophenyl)methyl]urea
CID 97338158
2-chloro-4,5-difluoro-N-[3-hydroxy-1-(oxan-4-yl)propyl]benzamide
CID 136531595
(5R)-N-(3,5-difluoro-4-trimethylsilylphenyl)-2-(methoxymethyl)-6-(3-oxo-1,2-oxazole-5-carbonyl)-7,8-dihydro-5H-1,6-naphthyridine-5-carboxamide
CID 140774196

Frequently Asked Questions

What is the IUPAC name of N-[3-(3,5-difluoro-4-trimethylsilylphenyl)-1-(oxan-4-yl)-2-oxopropyl]-3-oxo-1,2-oxazole-5-carboxamide?
The IUPAC name of N-[3-(3,5-difluoro-4-trimethylsilylphenyl)-1-(oxan-4-yl)-2-oxopropyl]-3-oxo-1,2-oxazole-5-carboxamide (CID 159160294) is N-[3-(3,5-difluoro-4-trimethylsilylphenyl)-1-(oxan-4-yl)-2-oxopropyl]-3-oxo-1,2-oxazole-5-carboxamide.
What is the SMILES notation for N-[3-(3,5-difluoro-4-trimethylsilylphenyl)-1-(oxan-4-yl)-2-oxopropyl]-3-oxo-1,2-oxazole-5-carboxamide?
The canonical SMILES for N-[3-(3,5-difluoro-4-trimethylsilylphenyl)-1-(oxan-4-yl)-2-oxopropyl]-3-oxo-1,2-oxazole-5-carboxamide is C[Si](C)(C)c1c(F)cc(CC(=O)C(NC(=O)c2cc(=O)[nH]o2)C2CCOCC2)cc1F.
What is the InChIKey of N-[3-(3,5-difluoro-4-trimethylsilylphenyl)-1-(oxan-4-yl)-2-oxopropyl]-3-oxo-1,2-oxazole-5-carboxamide?
The InChIKey is KKKBUWCTIRXQEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F2N2O5Si/c1-31(2,3)20-14(22)8-12(9-15(20)23)10-16(26)19(13-4-6-29-7-5-13)24-21(28)17-11-18(27)25-30-17/h8-9,11,13,19H,4-7,10H2,1-3H3,(H,24,28)(H,25,27).
What are the key properties of N-[3-(3,5-difluoro-4-trimethylsilylphenyl)-1-(oxan-4-yl)-2-oxopropyl]-3-oxo-1,2-oxazole-5-carboxamide?
N-[3-(3,5-difluoro-4-trimethylsilylphenyl)-1-(oxan-4-yl)-2-oxopropyl]-3-oxo-1,2-oxazole-5-carboxamide has a molecular weight of 452.53 g/mol, XLogP of 2.13, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3,5-difluoro-4-trimethylsilylphenyl)-1-(oxan-4-yl)-2-oxopropyl]-3-oxo-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 159160294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).