tert-butyl N-[[3-[4-[(4-bromo-2-fluorophenyl)carbamoyl]-7,7,7-trifluoro-6-iminoheptyl]phenyl]methyl]carbamate

C26H30BrF4N3O3 — CID 142060163

IUPACtert-butyl N-[[3-[4-[(4-bromo-2-fluorophenyl)carbamoyl]-7,7,7-trifluoro-6-iminoheptyl]phenyl]methyl]carbamate
SMILES[H]/N=C(/CC(CCCc1cccc(CNC(=O)OC(C)(C)C)c1)C(=O)Nc1ccc(Br)cc1F)C(F)(F)F
InChIInChI=1S/C26H30BrF4N3O3/c1-25(2,3)37-24(36)33-15-17-8-4-6-16(12-17)7-5-9-18(13-22(32)26(29,30)31)23(35)34-21-11-10-19(27)14-20(21)28/h4,6,8,10-12,14,18,32H,5,7,9,13,15H2,1-3H3,(H,33,36)(H,34,35)/b32-22-
InChIKeyFEWZPXWPQARNRA-JDCMOKTRSA-N
MW588.44 g/mol
LogP7.16
Rot. Bonds10

About tert-butyl N-[[3-[4-[(4-bromo-2-fluorophenyl)carbamoyl]-7,7,7-trifluoro-6-iminoheptyl]phenyl]methyl]carbamate

tert-butyl N-[[3-[4-[(4-bromo-2-fluorophenyl)carbamoyl]-7,7,7-trifluoro-6-iminoheptyl]phenyl]methyl]carbamate (PubChem CID 142060163) has the molecular formula C26H30BrF4N3O3 and a molecular weight of 588.44 g/mol. Its IUPAC name is tert-butyl N-[[3-[4-[(4-bromo-2-fluorophenyl)carbamoyl]-7,7,7-trifluoro-6-iminoheptyl]phenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[3-[4-[(4-bromo-2-fluorophenyl)carbamoyl]-7,7,7-trifluoro-6-iminoheptyl]phenyl]methyl]carbamate
PubChem CID142060163
Molecular FormulaC26H30BrF4N3O3
Molecular Weight588.44 g/mol
Exact Mass587.14
IUPAC Nametert-butyl N-[[3-[4-[(4-bromo-2-fluorophenyl)carbamoyl]-7,7,7-trifluoro-6-iminoheptyl]phenyl]methyl]carbamate
SMILES[H]/N=C(/CC(CCCc1cccc(CNC(=O)OC(C)(C)C)c1)C(=O)Nc1ccc(Br)cc1F)C(F)(F)F
InChIInChI=1S/C26H30BrF4N3O3/c1-25(2,3)37-24(36)33-15-17-8-4-6-16(12-17)7-5-9-18(13-22(32)26(29,30)31)23(35)34-21-11-10-19(27)14-20(21)28/h4,6,8,10-12,14,18,32H,5,7,9,13,15H2,1-3H3,(H,33,36)(H,34,35)/b32-22-
InChIKeyFEWZPXWPQARNRA-JDCMOKTRSA-N
XLogP7.16
TPSA91.28 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.44
LogP ≤ 57.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-(4-bromo-2-fluorophenyl)carbamate
CID 22736228
tert-butyl N-[[4-[[(3R)-3-[(4-bromo-2-fluorophenyl)carbamoyl]bicyclo[2.1.1]hexane-1-carbonyl]amino]phenyl]methyl]carbamate
CID 166477091
(2S)-N-(4-bromo-2-fluorophenyl)-2-(3-phenylpropylsulfanyl)propanamide
CID 52505644
tert-butyl N-[[3-[(propan-2-ylamino)methyl]phenyl]methyl]carbamate
CID 21018889
tert-butyl N-[2-[(3-bromophenyl)methylamino]-3-methylbutyl]carbamate
CID 107253972
tert-butyl N-[2-[(3-bromophenyl)methylamino]pentyl]carbamate
CID 107253486
tert-butyl N-[[3-[(benzylamino)methyl]phenyl]methyl]carbamate
CID 66616766
tert-butyl N-[[4-[(2,4-difluorophenyl)carbamoyl]phenyl]methyl]carbamate
CID 9078733
tert-butyl N-[2-[[N-[(3-bromophenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111883466
tert-butyl N-[[3-[[[2-(methylamino)acetyl]amino]methyl]phenyl]methyl]carbamate
CID 174196710
[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]carbamic acid
CID 143553778
tert-butyl N-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]carbamate
CID 58686888

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[3-[4-[(4-bromo-2-fluorophenyl)carbamoyl]-7,7,7-trifluoro-6-iminoheptyl]phenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[3-[4-[(4-bromo-2-fluorophenyl)carbamoyl]-7,7,7-trifluoro-6-iminoheptyl]phenyl]methyl]carbamate (CID 142060163) is tert-butyl N-[[3-[4-[(4-bromo-2-fluorophenyl)carbamoyl]-7,7,7-trifluoro-6-iminoheptyl]phenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[3-[4-[(4-bromo-2-fluorophenyl)carbamoyl]-7,7,7-trifluoro-6-iminoheptyl]phenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[3-[4-[(4-bromo-2-fluorophenyl)carbamoyl]-7,7,7-trifluoro-6-iminoheptyl]phenyl]methyl]carbamate is [H]/N=C(/CC(CCCc1cccc(CNC(=O)OC(C)(C)C)c1)C(=O)Nc1ccc(Br)cc1F)C(F)(F)F.
What is the InChIKey of tert-butyl N-[[3-[4-[(4-bromo-2-fluorophenyl)carbamoyl]-7,7,7-trifluoro-6-iminoheptyl]phenyl]methyl]carbamate?
The InChIKey is FEWZPXWPQARNRA-JDCMOKTRSA-N. The full InChI is InChI=1S/C26H30BrF4N3O3/c1-25(2,3)37-24(36)33-15-17-8-4-6-16(12-17)7-5-9-18(13-22(32)26(29,30)31)23(35)34-21-11-10-19(27)14-20(21)28/h4,6,8,10-12,14,18,32H,5,7,9,13,15H2,1-3H3,(H,33,36)(H,34,35)/b32-22-.
What are the key properties of tert-butyl N-[[3-[4-[(4-bromo-2-fluorophenyl)carbamoyl]-7,7,7-trifluoro-6-iminoheptyl]phenyl]methyl]carbamate?
tert-butyl N-[[3-[4-[(4-bromo-2-fluorophenyl)carbamoyl]-7,7,7-trifluoro-6-iminoheptyl]phenyl]methyl]carbamate has a molecular weight of 588.44 g/mol, XLogP of 7.16, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[3-[4-[(4-bromo-2-fluorophenyl)carbamoyl]-7,7,7-trifluoro-6-iminoheptyl]phenyl]methyl]carbamate is sourced from PubChem (CID 142060163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).