tert-butyl N-[(2S)-1-[6-bromo-2-fluoro-4-phenylmethoxy-3-[(2,2,2-trifluoroacetyl)amino]phenyl]propan-2-yl]carbamate

C23H25BrF4N2O4 — CID 155618429

IUPACtert-butyl N-[(2S)-1-[6-bromo-2-fluoro-4-phenylmethoxy-3-[(2,2,2-trifluoroacetyl)amino]phenyl]propan-2-yl]carbamate
SMILESC[C@@H](Cc1c(Br)cc(OCc2ccccc2)c(NC(=O)C(F)(F)F)c1F)NC(=O)OC(C)(C)C
InChIInChI=1S/C23H25BrF4N2O4/c1-13(29-21(32)34-22(2,3)4)10-15-16(24)11-17(33-12-14-8-6-5-7-9-14)19(18(15)25)30-20(31)23(26,27)28/h5-9,11,13H,10,12H2,1-4H3,(H,29,32)(H,30,31)/t13-/m0/s1
InChIKeyWINPECZNXRFDBU-ZDUSSCGKSA-N
MW549.36 g/mol
LogP6.12
Rot. Bonds7

About tert-butyl N-[(2S)-1-[6-bromo-2-fluoro-4-phenylmethoxy-3-[(2,2,2-trifluoroacetyl)amino]phenyl]propan-2-yl]carbamate

tert-butyl N-[(2S)-1-[6-bromo-2-fluoro-4-phenylmethoxy-3-[(2,2,2-trifluoroacetyl)amino]phenyl]propan-2-yl]carbamate (PubChem CID 155618429) has the molecular formula C23H25BrF4N2O4 and a molecular weight of 549.36 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[6-bromo-2-fluoro-4-phenylmethoxy-3-[(2,2,2-trifluoroacetyl)amino]phenyl]propan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[6-bromo-2-fluoro-4-phenylmethoxy-3-[(2,2,2-trifluoroacetyl)amino]phenyl]propan-2-yl]carbamate
PubChem CID155618429
Molecular FormulaC23H25BrF4N2O4
Molecular Weight549.36 g/mol
Exact Mass548.09
IUPAC Nametert-butyl N-[(2S)-1-[6-bromo-2-fluoro-4-phenylmethoxy-3-[(2,2,2-trifluoroacetyl)amino]phenyl]propan-2-yl]carbamate
SMILESC[C@@H](Cc1c(Br)cc(OCc2ccccc2)c(NC(=O)C(F)(F)F)c1F)NC(=O)OC(C)(C)C
InChIInChI=1S/C23H25BrF4N2O4/c1-13(29-21(32)34-22(2,3)4)10-15-16(24)11-17(33-12-14-8-6-5-7-9-14)19(18(15)25)30-20(31)23(26,27)28/h5-9,11,13H,10,12H2,1-4H3,(H,29,32)(H,30,31)/t13-/m0/s1
InChIKeyWINPECZNXRFDBU-ZDUSSCGKSA-N
XLogP6.12
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.36
LogP ≤ 56.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[(2S)-1-[6-bromo-2-fluoro-4-phenylmethoxy-3-[(2,2,2-trifluoroacetyl)amino]phenyl]propan-2-yl]carbamic acid
CID 155103288
methyl 2-[4-bromo-2-fluoro-3-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-6-phenylmethoxy-N-(2,2,2-trifluoroacetyl)anilino]acetate
CID 155618406
tert-butyl N-[1-(2,4-difluoro-6-phenylmethoxyphenyl)ethyl]carbamate
CID 118337834
tert-butyl N-[(2R)-1-phenoxypropan-2-yl]carbamate
CID 10586857
3-(3-chloro-4-phenylmethoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170880481
benzyl N-[(2S)-1-[3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]propan-2-yl]carbamate
CID 58748895
tert-butyl N-[(1S,2S)-2-(hydroxymethyl)-3-methyl-1-(2-phenylmethoxyphenyl)butyl]carbamate
CID 132595949
methyl 2-[[(2S)-3-(3-hydroxy-4-phenylmethoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-methylpropanoate
CID 68725930
tert-butyl 3,5-bis(phenylmethoxy)-4-[2-phenylmethoxy-6-[(2,2,2-trifluoroacetyl)amino]benzoyl]benzoate
CID 10974566
benzyl 3-[3,4-bis(phenylmethoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 18627050
tert-butyl N-[(1S)-2-(3-fluoro-4-phenylmethoxyphenyl)-1-[(2S)-oxiran-2-yl]ethyl]carbamate
CID 58909332
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-phenylmethoxy-3-(trideuteriomethoxy)phenyl]propanoic acid
CID 11069497

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[6-bromo-2-fluoro-4-phenylmethoxy-3-[(2,2,2-trifluoroacetyl)amino]phenyl]propan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[6-bromo-2-fluoro-4-phenylmethoxy-3-[(2,2,2-trifluoroacetyl)amino]phenyl]propan-2-yl]carbamate (CID 155618429) is tert-butyl N-[(2S)-1-[6-bromo-2-fluoro-4-phenylmethoxy-3-[(2,2,2-trifluoroacetyl)amino]phenyl]propan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[6-bromo-2-fluoro-4-phenylmethoxy-3-[(2,2,2-trifluoroacetyl)amino]phenyl]propan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[6-bromo-2-fluoro-4-phenylmethoxy-3-[(2,2,2-trifluoroacetyl)amino]phenyl]propan-2-yl]carbamate is C[C@@H](Cc1c(Br)cc(OCc2ccccc2)c(NC(=O)C(F)(F)F)c1F)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2S)-1-[6-bromo-2-fluoro-4-phenylmethoxy-3-[(2,2,2-trifluoroacetyl)amino]phenyl]propan-2-yl]carbamate?
The InChIKey is WINPECZNXRFDBU-ZDUSSCGKSA-N. The full InChI is InChI=1S/C23H25BrF4N2O4/c1-13(29-21(32)34-22(2,3)4)10-15-16(24)11-17(33-12-14-8-6-5-7-9-14)19(18(15)25)30-20(31)23(26,27)28/h5-9,11,13H,10,12H2,1-4H3,(H,29,32)(H,30,31)/t13-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[6-bromo-2-fluoro-4-phenylmethoxy-3-[(2,2,2-trifluoroacetyl)amino]phenyl]propan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[6-bromo-2-fluoro-4-phenylmethoxy-3-[(2,2,2-trifluoroacetyl)amino]phenyl]propan-2-yl]carbamate has a molecular weight of 549.36 g/mol, XLogP of 6.12, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[6-bromo-2-fluoro-4-phenylmethoxy-3-[(2,2,2-trifluoroacetyl)amino]phenyl]propan-2-yl]carbamate is sourced from PubChem (CID 155618429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).