tert-butyl N-[5-(4-fluoro-2-methoxyphenyl)-5-oxopentan-2-yl]carbamate;deuterioethane;5-(4-fluoro-2-methoxyphenyl)-2-methyl-3,4-dihydro-2H-pyrrole;2,2,2-trifluoroacetaldehyde

C33H45F5N2O6 — CID 165099086

IUPACtert-butyl N-[5-(4-fluoro-2-methoxyphenyl)-5-oxopentan-2-yl]carbamate;deuterioethane;5-(4-fluoro-2-methoxyphenyl)-2-methyl-3,4-dihydro-2H-pyrrole;2,2,2-trifluoroacetaldehyde
SMILESCOc1cc(F)ccc1C(=O)CCC(C)NC(=O)OC(C)(C)C.COc1cc(F)ccc1C1=NC(C)CC1.O=CC(F)(F)F.[2H]CC
InChIInChI=1S/C17H24FNO4.C12H14FNO.C2HF3O.C2H6/c1-11(19-16(21)23-17(2,3)4)6-9-14(20)13-8-7-12(18)10-15(13)22-5;1-8-3-6-11(14-8)10-5-4-9(13)7-12(10)15-2;3-2(4,5)1-6;1-2/h7-8,10-11H,6,9H2,1-5H3,(H,19,21);4-5,7-8H,3,6H2,1-2H3;1H;1-2H3/i;;;1D
InChIKeyYABSJKQXFKPAGZ-PBJKEDEQSA-N
MW661.73 g/mol
LogP8.29
Rot. Bonds8

About tert-butyl N-[5-(4-fluoro-2-methoxyphenyl)-5-oxopentan-2-yl]carbamate;deuterioethane;5-(4-fluoro-2-methoxyphenyl)-2-methyl-3,4-dihydro-2H-pyrrole;2,2,2-trifluoroacetaldehyde

tert-butyl N-[5-(4-fluoro-2-methoxyphenyl)-5-oxopentan-2-yl]carbamate;deuterioethane;5-(4-fluoro-2-methoxyphenyl)-2-methyl-3,4-dihydro-2H-pyrrole;2,2,2-trifluoroacetaldehyde (PubChem CID 165099086) has the molecular formula C33H45F5N2O6 and a molecular weight of 661.73 g/mol. Its IUPAC name is tert-butyl N-[5-(4-fluoro-2-methoxyphenyl)-5-oxopentan-2-yl]carbamate;deuterioethane;5-(4-fluoro-2-methoxyphenyl)-2-methyl-3,4-dihydro-2H-pyrrole;2,2,2-trifluoroacetaldehyde.

Molecular Properties

Compound Nametert-butyl N-[5-(4-fluoro-2-methoxyphenyl)-5-oxopentan-2-yl]carbamate;deuterioethane;5-(4-fluoro-2-methoxyphenyl)-2-methyl-3,4-dihydro-2H-pyrrole;2,2,2-trifluoroacetaldehyde
PubChem CID165099086
Molecular FormulaC33H45F5N2O6
Molecular Weight661.73 g/mol
Exact Mass661.33
IUPAC Nametert-butyl N-[5-(4-fluoro-2-methoxyphenyl)-5-oxopentan-2-yl]carbamate;deuterioethane;5-(4-fluoro-2-methoxyphenyl)-2-methyl-3,4-dihydro-2H-pyrrole;2,2,2-trifluoroacetaldehyde
SMILESCOc1cc(F)ccc1C(=O)CCC(C)NC(=O)OC(C)(C)C.COc1cc(F)ccc1C1=NC(C)CC1.O=CC(F)(F)F.[2H]CC
InChIInChI=1S/C17H24FNO4.C12H14FNO.C2HF3O.C2H6/c1-11(19-16(21)23-17(2,3)4)6-9-14(20)13-8-7-12(18)10-15(13)22-5;1-8-3-6-11(14-8)10-5-4-9(13)7-12(10)15-2;3-2(4,5)1-6;1-2/h7-8,10-11H,6,9H2,1-5H3,(H,19,21);4-5,7-8H,3,6H2,1-2H3;1H;1-2H3/i;;;1D
InChIKeyYABSJKQXFKPAGZ-PBJKEDEQSA-N
XLogP8.29
TPSA103.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.73
LogP ≤ 58.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[5-(4-fluoro-2-methylphenyl)-5-oxopentan-2-yl]carbamate;deuterioethane;5-(4-fluoro-2-methylphenyl)-2-methyl-3,4-dihydro-2H-pyrrole;2,2,2-trifluoroacetaldehyde
CID 165045342
5-(2-bromo-4-fluorophenyl)-2-methyl-3,4-dihydro-2H-pyrrole;tert-butyl N-[5-(2-bromo-4-fluorophenyl)-5-oxopentan-2-yl]carbamate;deuterioethane;2,2,2-trifluoroacetaldehyde
CID 164948900
tert-butyl N-[4-(4-fluoro-2-methoxyphenyl)-4-oxobutyl]carbamate;deuterioethane;5-(4-fluoro-2-methoxyphenyl)-3,4-dihydro-2H-pyrrole;2,2,2-trifluoroacetaldehyde
CID 164998600
tert-butyl N-[5-(4-fluoro-2-methoxyphenyl)-5-oxopentan-2-yl]carbamate;tert-butyl 2-methyl-5-oxopyrrolidine-1-carboxylate;4-fluoro-1-iodo-2-methoxybenzene;oxolane
CID 165074319
tert-butyl N-[5-(2-methoxy-4-methylphenyl)-5-oxopentan-2-yl]carbamate
CID 166775930
CID 165109505
CID 165109505
methyl 4-fluoro-2-[(4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentoxy]benzoate
CID 175760686
tert-butyl N-[(4-fluoro-2-methoxybenzoyl)amino]carbamate
CID 177243692
tert-butyl N-[(2S)-5-(3,4-difluorophenyl)-5-oxopentan-2-yl]carbamate
CID 146634225
tert-butyl N-[(2S)-4-[5-fluoro-2-(2-hydroxyethoxy)phenyl]butan-2-yl]carbamate
CID 58242120
tert-butyl N-[5-(4-fluorophenyl)-2-methyl-5-oxopentan-2-yl]carbamate;deuterioethane;5-(4-fluorophenyl)-2,2-dimethyl-3,4-dihydropyrrole;2,2,2-trifluoroacetaldehyde
CID 165017198
tert-butyl N-[3-(4-fluoro-2-methoxyanilino)cyclobutyl]carbamate
CID 103759599

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-(4-fluoro-2-methoxyphenyl)-5-oxopentan-2-yl]carbamate;deuterioethane;5-(4-fluoro-2-methoxyphenyl)-2-methyl-3,4-dihydro-2H-pyrrole;2,2,2-trifluoroacetaldehyde?
The IUPAC name of tert-butyl N-[5-(4-fluoro-2-methoxyphenyl)-5-oxopentan-2-yl]carbamate;deuterioethane;5-(4-fluoro-2-methoxyphenyl)-2-methyl-3,4-dihydro-2H-pyrrole;2,2,2-trifluoroacetaldehyde (CID 165099086) is tert-butyl N-[5-(4-fluoro-2-methoxyphenyl)-5-oxopentan-2-yl]carbamate;deuterioethane;5-(4-fluoro-2-methoxyphenyl)-2-methyl-3,4-dihydro-2H-pyrrole;2,2,2-trifluoroacetaldehyde.
What is the SMILES notation for tert-butyl N-[5-(4-fluoro-2-methoxyphenyl)-5-oxopentan-2-yl]carbamate;deuterioethane;5-(4-fluoro-2-methoxyphenyl)-2-methyl-3,4-dihydro-2H-pyrrole;2,2,2-trifluoroacetaldehyde?
The canonical SMILES for tert-butyl N-[5-(4-fluoro-2-methoxyphenyl)-5-oxopentan-2-yl]carbamate;deuterioethane;5-(4-fluoro-2-methoxyphenyl)-2-methyl-3,4-dihydro-2H-pyrrole;2,2,2-trifluoroacetaldehyde is COc1cc(F)ccc1C(=O)CCC(C)NC(=O)OC(C)(C)C.COc1cc(F)ccc1C1=NC(C)CC1.O=CC(F)(F)F.[2H]CC.
What is the InChIKey of tert-butyl N-[5-(4-fluoro-2-methoxyphenyl)-5-oxopentan-2-yl]carbamate;deuterioethane;5-(4-fluoro-2-methoxyphenyl)-2-methyl-3,4-dihydro-2H-pyrrole;2,2,2-trifluoroacetaldehyde?
The InChIKey is YABSJKQXFKPAGZ-PBJKEDEQSA-N. The full InChI is InChI=1S/C17H24FNO4.C12H14FNO.C2HF3O.C2H6/c1-11(19-16(21)23-17(2,3)4)6-9-14(20)13-8-7-12(18)10-15(13)22-5;1-8-3-6-11(14-8)10-5-4-9(13)7-12(10)15-2;3-2(4,5)1-6;1-2/h7-8,10-11H,6,9H2,1-5H3,(H,19,21);4-5,7-8H,3,6H2,1-2H3;1H;1-2H3/i;;;1D.
What are the key properties of tert-butyl N-[5-(4-fluoro-2-methoxyphenyl)-5-oxopentan-2-yl]carbamate;deuterioethane;5-(4-fluoro-2-methoxyphenyl)-2-methyl-3,4-dihydro-2H-pyrrole;2,2,2-trifluoroacetaldehyde?
tert-butyl N-[5-(4-fluoro-2-methoxyphenyl)-5-oxopentan-2-yl]carbamate;deuterioethane;5-(4-fluoro-2-methoxyphenyl)-2-methyl-3,4-dihydro-2H-pyrrole;2,2,2-trifluoroacetaldehyde has a molecular weight of 661.73 g/mol, XLogP of 8.29, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-(4-fluoro-2-methoxyphenyl)-5-oxopentan-2-yl]carbamate;deuterioethane;5-(4-fluoro-2-methoxyphenyl)-2-methyl-3,4-dihydro-2H-pyrrole;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 165099086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).