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

C31H41F5N2O6 — CID 164998600

IUPACtert-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
SMILESCOc1cc(F)ccc1C(=O)CCCNC(=O)OC(C)(C)C.COc1cc(F)ccc1C1=NCCC1.O=CC(F)(F)F.[2H]CC
InChIInChI=1S/C16H22FNO4.C11H12FNO.C2HF3O.C2H6/c1-16(2,3)22-15(20)18-9-5-6-13(19)12-8-7-11(17)10-14(12)21-4;1-14-11-7-8(12)4-5-9(11)10-3-2-6-13-10;3-2(4,5)1-6;1-2/h7-8,10H,5-6,9H2,1-4H3,(H,18,20);4-5,7H,2-3,6H2,1H3;1H;1-2H3/i;;;1D
InChIKeyHXEMWCCQGOBYEY-PBJKEDEQSA-N
MW633.67 g/mol
LogP7.51
Rot. Bonds8

About 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

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 (PubChem CID 164998600) has the molecular formula C31H41F5N2O6 and a molecular weight of 633.67 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID164998600
Molecular FormulaC31H41F5N2O6
Molecular Weight633.67 g/mol
Exact Mass633.29
IUPAC Nametert-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
SMILESCOc1cc(F)ccc1C(=O)CCCNC(=O)OC(C)(C)C.COc1cc(F)ccc1C1=NCCC1.O=CC(F)(F)F.[2H]CC
InChIInChI=1S/C16H22FNO4.C11H12FNO.C2HF3O.C2H6/c1-16(2,3)22-15(20)18-9-5-6-13(19)12-8-7-11(17)10-14(12)21-4;1-14-11-7-8(12)4-5-9(11)10-3-2-6-13-10;3-2(4,5)1-6;1-2/h7-8,10H,5-6,9H2,1-4H3,(H,18,20);4-5,7H,2-3,6H2,1H3;1H;1-2H3/i;;;1D
InChIKeyHXEMWCCQGOBYEY-PBJKEDEQSA-N
XLogP7.51
TPSA103.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.67
LogP ≤ 57.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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 158609307
CID 158609307
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-(2,6-dimethoxyphenyl)-4-oxobutyl]carbamate
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4-chloro-1-(4-fluoro-2-methoxyphenyl)butan-1-one
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5-chloro-1-(4-fluoro-2-methoxyphenyl)pentan-1-one
CID 146006797
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
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tert-butyl N-[2-[2-(5-fluoro-2-methoxyphenyl)-1H-imidazol-5-yl]ethyl]carbamate
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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc(F)ccc1C(=O)CCCNC(=O)OC(C)(C)C.COc1cc(F)ccc1C1=NCCC1.O=CC(F)(F)F.[2H]CC.
What is the InChIKey of 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?
The InChIKey is HXEMWCCQGOBYEY-PBJKEDEQSA-N. The full InChI is InChI=1S/C16H22FNO4.C11H12FNO.C2HF3O.C2H6/c1-16(2,3)22-15(20)18-9-5-6-13(19)12-8-7-11(17)10-14(12)21-4;1-14-11-7-8(12)4-5-9(11)10-3-2-6-13-10;3-2(4,5)1-6;1-2/h7-8,10H,5-6,9H2,1-4H3,(H,18,20);4-5,7H,2-3,6H2,1H3;1H;1-2H3/i;;;1D.
What are the key properties of 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?
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 has a molecular weight of 633.67 g/mol, XLogP of 7.51, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 164998600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).