tert-butyl N-[(E,1R)-1-(4-fluorophenyl)-4,4-bis[(5-fluoro-2-pyridinyl)methyl]-5-oxo-5-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pent-2-enyl]carbamate

C37H46F3N5O3 — CID 166626451

IUPACtert-butyl N-[(E,1R)-1-(4-fluorophenyl)-4,4-bis[(5-fluoro-2-pyridinyl)methyl]-5-oxo-5-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pent-2-enyl]carbamate
SMILESCC1(C)CC(NC(=O)C(/C=C/[C@@H](NC(=O)OC(C)(C)C)c2ccc(F)cc2)(Cc2ccc(F)cn2)Cc2ccc(F)cn2)CC(C)(C)N1
InChIInChI=1S/C37H46F3N5O3/c1-34(2,3)48-33(47)44-31(24-8-10-25(38)11-9-24)16-17-37(20-28-14-12-26(39)22-41-28,21-29-15-13-27(40)23-42-29)32(46)43-30-18-35(4,5)45-36(6,7)19-30/h8-17,22-23,30-31,45H,18-21H2,1-7H3,(H,43,46)(H,44,47)/b17-16+/t31-/m1/s1
InChIKeyMVYHVJILAHGJOS-ZSEBPXDSSA-N
MW665.80 g/mol
LogP6.91
Rot. Bonds10

About tert-butyl N-[(E,1R)-1-(4-fluorophenyl)-4,4-bis[(5-fluoro-2-pyridinyl)methyl]-5-oxo-5-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pent-2-enyl]carbamate

tert-butyl N-[(E,1R)-1-(4-fluorophenyl)-4,4-bis[(5-fluoro-2-pyridinyl)methyl]-5-oxo-5-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pent-2-enyl]carbamate (PubChem CID 166626451) has the molecular formula C37H46F3N5O3 and a molecular weight of 665.80 g/mol. Its IUPAC name is tert-butyl N-[(E,1R)-1-(4-fluorophenyl)-4,4-bis[(5-fluoro-2-pyridinyl)methyl]-5-oxo-5-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pent-2-enyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(E,1R)-1-(4-fluorophenyl)-4,4-bis[(5-fluoro-2-pyridinyl)methyl]-5-oxo-5-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pent-2-enyl]carbamate
PubChem CID166626451
Molecular FormulaC37H46F3N5O3
Molecular Weight665.80 g/mol
Exact Mass665.36
IUPAC Nametert-butyl N-[(E,1R)-1-(4-fluorophenyl)-4,4-bis[(5-fluoro-2-pyridinyl)methyl]-5-oxo-5-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pent-2-enyl]carbamate
SMILESCC1(C)CC(NC(=O)C(/C=C/[C@@H](NC(=O)OC(C)(C)C)c2ccc(F)cc2)(Cc2ccc(F)cn2)Cc2ccc(F)cn2)CC(C)(C)N1
InChIInChI=1S/C37H46F3N5O3/c1-34(2,3)48-33(47)44-31(24-8-10-25(38)11-9-24)16-17-37(20-28-14-12-26(39)22-41-28,21-29-15-13-27(40)23-42-29)32(46)43-30-18-35(4,5)45-36(6,7)19-30/h8-17,22-23,30-31,45H,18-21H2,1-7H3,(H,43,46)(H,44,47)/b17-16+/t31-/m1/s1
InChIKeyMVYHVJILAHGJOS-ZSEBPXDSSA-N
XLogP6.91
TPSA105.24 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.80
LogP ≤ 56.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(E,1R)-1-(4-fluorophenyl)-4,4-bis[(5-fluoro-2-pyridinyl)methyl]-5-oxo-5-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pent-2-enyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[1-(4-fluorophenyl)ethyl]carbamate
CID 63787964
1-[(E)-2-(4-fluorophenyl)ethenyl]-3-(2,2,6,6-tetramethylpiperidin-4-yl)urea
CID 108908076
tert-butyl N-[3-[(5-fluoro-2-pyridinyl)oxy]cyclobutyl]carbamate
CID 175870913
tert-butyl N-[1-[2-[(5-fluoro-2-pyridinyl)amino]-2-oxoethyl]piperidin-4-yl]carbamate
CID 166226334
tert-butyl N-[1-(4-fluorophenyl)-3-oxopropyl]carbamate
CID 87517923
tert-butyl N-[(4S)-7,7-difluoro-8-[(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)amino]-2-methyl-8-oxooct-5-en-4-yl]carbamate
CID 123272771
tert-butyl N-[(4R)-7,7-difluoro-8-[(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)amino]-2-methyl-8-oxooct-5-en-4-yl]carbamate
CID 123463610
3-(4-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 2734583
tert-butyl N-[2-[di(propan-2-yl)amino]-1-(4-fluorophenyl)-2-oxoethyl]carbamate
CID 22959070
tert-butyl N-[(R)-(4-fluorophenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]carbamate
CID 154719648
tert-butyl N-[2-[(2,2,6,6-tetramethylpiperidin-4-yl)carbamothioylamino]ethyl]carbamate
CID 84556059
tert-butyl N-[2-[(5-fluoro-2-pyridinyl)amino]ethyl]carbamate
CID 114518182

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(E,1R)-1-(4-fluorophenyl)-4,4-bis[(5-fluoro-2-pyridinyl)methyl]-5-oxo-5-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pent-2-enyl]carbamate?
The IUPAC name of tert-butyl N-[(E,1R)-1-(4-fluorophenyl)-4,4-bis[(5-fluoro-2-pyridinyl)methyl]-5-oxo-5-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pent-2-enyl]carbamate (CID 166626451) is tert-butyl N-[(E,1R)-1-(4-fluorophenyl)-4,4-bis[(5-fluoro-2-pyridinyl)methyl]-5-oxo-5-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pent-2-enyl]carbamate.
What is the SMILES notation for tert-butyl N-[(E,1R)-1-(4-fluorophenyl)-4,4-bis[(5-fluoro-2-pyridinyl)methyl]-5-oxo-5-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pent-2-enyl]carbamate?
The canonical SMILES for tert-butyl N-[(E,1R)-1-(4-fluorophenyl)-4,4-bis[(5-fluoro-2-pyridinyl)methyl]-5-oxo-5-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pent-2-enyl]carbamate is CC1(C)CC(NC(=O)C(/C=C/[C@@H](NC(=O)OC(C)(C)C)c2ccc(F)cc2)(Cc2ccc(F)cn2)Cc2ccc(F)cn2)CC(C)(C)N1.
What is the InChIKey of tert-butyl N-[(E,1R)-1-(4-fluorophenyl)-4,4-bis[(5-fluoro-2-pyridinyl)methyl]-5-oxo-5-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pent-2-enyl]carbamate?
The InChIKey is MVYHVJILAHGJOS-ZSEBPXDSSA-N. The full InChI is InChI=1S/C37H46F3N5O3/c1-34(2,3)48-33(47)44-31(24-8-10-25(38)11-9-24)16-17-37(20-28-14-12-26(39)22-41-28,21-29-15-13-27(40)23-42-29)32(46)43-30-18-35(4,5)45-36(6,7)19-30/h8-17,22-23,30-31,45H,18-21H2,1-7H3,(H,43,46)(H,44,47)/b17-16+/t31-/m1/s1.
What are the key properties of tert-butyl N-[(E,1R)-1-(4-fluorophenyl)-4,4-bis[(5-fluoro-2-pyridinyl)methyl]-5-oxo-5-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pent-2-enyl]carbamate?
tert-butyl N-[(E,1R)-1-(4-fluorophenyl)-4,4-bis[(5-fluoro-2-pyridinyl)methyl]-5-oxo-5-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pent-2-enyl]carbamate has a molecular weight of 665.80 g/mol, XLogP of 6.91, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(E,1R)-1-(4-fluorophenyl)-4,4-bis[(5-fluoro-2-pyridinyl)methyl]-5-oxo-5-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pent-2-enyl]carbamate is sourced from PubChem (CID 166626451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).