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

C33H45F5N2O4 — CID 165045342

IUPACtert-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
SMILESCc1cc(F)ccc1C(=O)CCC(C)NC(=O)OC(C)(C)C.Cc1cc(F)ccc1C1=NC(C)CC1.O=CC(F)(F)F.[2H]CC
InChIInChI=1S/C17H24FNO3.C12H14FN.C2HF3O.C2H6/c1-11-10-13(18)7-8-14(11)15(20)9-6-12(2)19-16(21)22-17(3,4)5;1-8-7-10(13)4-5-11(8)12-6-3-9(2)14-12;3-2(4,5)1-6;1-2/h7-8,10,12H,6,9H2,1-5H3,(H,19,21);4-5,7,9H,3,6H2,1-2H3;1H;1-2H3/i;;;1D
InChIKeyOUPSNHAQHZBPIZ-PBJKEDEQSA-N
MW629.73 g/mol
LogP8.89
Rot. Bonds6

About 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

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 (PubChem CID 165045342) has the molecular formula C33H45F5N2O4 and a molecular weight of 629.73 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID165045342
Molecular FormulaC33H45F5N2O4
Molecular Weight629.73 g/mol
Exact Mass629.34
IUPAC Nametert-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
SMILESCc1cc(F)ccc1C(=O)CCC(C)NC(=O)OC(C)(C)C.Cc1cc(F)ccc1C1=NC(C)CC1.O=CC(F)(F)F.[2H]CC
InChIInChI=1S/C17H24FNO3.C12H14FN.C2HF3O.C2H6/c1-11-10-13(18)7-8-14(11)15(20)9-6-12(2)19-16(21)22-17(3,4)5;1-8-7-10(13)4-5-11(8)12-6-3-9(2)14-12;3-2(4,5)1-6;1-2/h7-8,10,12H,6,9H2,1-5H3,(H,19,21);4-5,7,9H,3,6H2,1-2H3;1H;1-2H3/i;;;1D
InChIKeyOUPSNHAQHZBPIZ-PBJKEDEQSA-N
XLogP8.89
TPSA84.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.73
LogP ≤ 58.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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-[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
CID 165109505
CID 165109505
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-[(2S)-5-(3,4-difluorophenyl)-5-oxopentan-2-yl]carbamate
CID 146634225
tert-butyl N-[5-(2-methoxy-4-methylphenyl)-5-oxopentan-2-yl]carbamate
CID 166775930
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
4,4,4-trifluoro-1-(4-fluoro-2-methylphenyl)butan-1-one
CID 79954422
methyl 4-fluoro-2-[(4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentoxy]benzoate
CID 175760686
methyl 5-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 166769777
tert-butyl 3-(4-fluoro-2-methylbenzoyl)pyrrolidine-1-carboxylate
CID 107091958

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(F)ccc1C(=O)CCC(C)NC(=O)OC(C)(C)C.Cc1cc(F)ccc1C1=NC(C)CC1.O=CC(F)(F)F.[2H]CC.
What is the InChIKey of 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?
The InChIKey is OUPSNHAQHZBPIZ-PBJKEDEQSA-N. The full InChI is InChI=1S/C17H24FNO3.C12H14FN.C2HF3O.C2H6/c1-11-10-13(18)7-8-14(11)15(20)9-6-12(2)19-16(21)22-17(3,4)5;1-8-7-10(13)4-5-11(8)12-6-3-9(2)14-12;3-2(4,5)1-6;1-2/h7-8,10,12H,6,9H2,1-5H3,(H,19,21);4-5,7,9H,3,6H2,1-2H3;1H;1-2H3/i;;;1D.
What are the key properties of 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?
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 has a molecular weight of 629.73 g/mol, XLogP of 8.89, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 165045342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).