[(2S)-1-[6-bromo-2-fluoro-4-phenylmethoxy-3-[(2,2,2-trifluoroacetyl)amino]phenyl]-3-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]carbamic acid

C25H31BrF4N2O5Si — CID 174049007

IUPAC[(2S)-1-[6-bromo-2-fluoro-4-phenylmethoxy-3-[(2,2,2-trifluoroacetyl)amino]phenyl]-3-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]carbamic acid
SMILESCC(C)(C)[Si](C)(C)OC[C@H](Cc1c(Br)cc(OCc2ccccc2)c(NC(=O)C(F)(F)F)c1F)NC(=O)O
InChIInChI=1S/C25H31BrF4N2O5Si/c1-24(2,3)38(4,5)37-14-16(31-23(34)35)11-17-18(26)12-19(36-13-15-9-7-6-8-10-15)21(20(17)27)32-22(33)25(28,29)30/h6-10,12,16,31H,11,13-14H2,1-5H3,(H,32,33)(H,34,35)/t16-/m0/s1
InChIKeyGPEZIDDXUZSAME-INIZCTEOSA-N
MW623.51 g/mol
LogP6.87
Rot. Bonds10

About [(2S)-1-[6-bromo-2-fluoro-4-phenylmethoxy-3-[(2,2,2-trifluoroacetyl)amino]phenyl]-3-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]carbamic acid

[(2S)-1-[6-bromo-2-fluoro-4-phenylmethoxy-3-[(2,2,2-trifluoroacetyl)amino]phenyl]-3-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]carbamic acid (PubChem CID 174049007) has the molecular formula C25H31BrF4N2O5Si and a molecular weight of 623.51 g/mol. Its IUPAC name is [(2S)-1-[6-bromo-2-fluoro-4-phenylmethoxy-3-[(2,2,2-trifluoroacetyl)amino]phenyl]-3-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]carbamic acid.

Molecular Properties

Compound Name[(2S)-1-[6-bromo-2-fluoro-4-phenylmethoxy-3-[(2,2,2-trifluoroacetyl)amino]phenyl]-3-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]carbamic acid
PubChem CID174049007
Molecular FormulaC25H31BrF4N2O5Si
Molecular Weight623.51 g/mol
Exact Mass622.11
IUPAC Name[(2S)-1-[6-bromo-2-fluoro-4-phenylmethoxy-3-[(2,2,2-trifluoroacetyl)amino]phenyl]-3-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]carbamic acid
SMILESCC(C)(C)[Si](C)(C)OC[C@H](Cc1c(Br)cc(OCc2ccccc2)c(NC(=O)C(F)(F)F)c1F)NC(=O)O
InChIInChI=1S/C25H31BrF4N2O5Si/c1-24(2,3)38(4,5)37-14-16(31-23(34)35)11-17-18(26)12-19(36-13-15-9-7-6-8-10-15)21(20(17)27)32-22(33)25(28,29)30/h6-10,12,16,31H,11,13-14H2,1-5H3,(H,32,33)(H,34,35)/t16-/m0/s1
InChIKeyGPEZIDDXUZSAME-INIZCTEOSA-N
XLogP6.87
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.51
LogP ≤ 56.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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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
tert-butyl N-[(2S)-1-[6-bromo-2-fluoro-4-phenylmethoxy-3-[(2,2,2-trifluoroacetyl)amino]phenyl]propan-2-yl]carbamate
CID 155618429
tert-butyl N-[1-[tert-butyl(dimethyl)silyl]oxy-3-phenylpropan-2-yl]carbamate
CID 11314550
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
[1-[tert-butyl(dimethyl)silyl]oxy-3-hydroxypropan-2-yl]carbamic acid
CID 22607409
(5-bromo-4-methoxy-2-phenylmethoxyphenoxy)-tert-butyl-dimethylsilane
CID 59089862
(3R,5S,6S)-3,5,7-tris[[tert-butyl(dimethyl)silyl]oxy]-6-[(2-phenylmethoxybenzoyl)amino]heptanoic acid
CID 11354661
(2R)-2-benzyl-3-[tert-butyl(dimethyl)silyl]oxypropanoic acid
CID 129403826
N,N-dimethyl-2-phenylmethoxy-4-[(2,2,2-trifluoroacetyl)amino]benzamide
CID 135241731
[1-[tert-butyl(dimethyl)silyl]oxy-5-oxo-5-(tritylamino)pentan-2-yl]carbamic acid
CID 18672180
tert-butyl-[[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-phenylmethoxyphenyl]methoxy]-dimethylsilane
CID 57099550
N-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethylbutan-2-yl]-2,2,2-trifluoroacetamide
CID 156694094

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[6-bromo-2-fluoro-4-phenylmethoxy-3-[(2,2,2-trifluoroacetyl)amino]phenyl]-3-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]carbamic acid?
The IUPAC name of [(2S)-1-[6-bromo-2-fluoro-4-phenylmethoxy-3-[(2,2,2-trifluoroacetyl)amino]phenyl]-3-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]carbamic acid (CID 174049007) is [(2S)-1-[6-bromo-2-fluoro-4-phenylmethoxy-3-[(2,2,2-trifluoroacetyl)amino]phenyl]-3-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]carbamic acid.
What is the SMILES notation for [(2S)-1-[6-bromo-2-fluoro-4-phenylmethoxy-3-[(2,2,2-trifluoroacetyl)amino]phenyl]-3-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]carbamic acid?
The canonical SMILES for [(2S)-1-[6-bromo-2-fluoro-4-phenylmethoxy-3-[(2,2,2-trifluoroacetyl)amino]phenyl]-3-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]carbamic acid is CC(C)(C)[Si](C)(C)OC[C@H](Cc1c(Br)cc(OCc2ccccc2)c(NC(=O)C(F)(F)F)c1F)NC(=O)O.
What is the InChIKey of [(2S)-1-[6-bromo-2-fluoro-4-phenylmethoxy-3-[(2,2,2-trifluoroacetyl)amino]phenyl]-3-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]carbamic acid?
The InChIKey is GPEZIDDXUZSAME-INIZCTEOSA-N. The full InChI is InChI=1S/C25H31BrF4N2O5Si/c1-24(2,3)38(4,5)37-14-16(31-23(34)35)11-17-18(26)12-19(36-13-15-9-7-6-8-10-15)21(20(17)27)32-22(33)25(28,29)30/h6-10,12,16,31H,11,13-14H2,1-5H3,(H,32,33)(H,34,35)/t16-/m0/s1.
What are the key properties of [(2S)-1-[6-bromo-2-fluoro-4-phenylmethoxy-3-[(2,2,2-trifluoroacetyl)amino]phenyl]-3-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]carbamic acid?
[(2S)-1-[6-bromo-2-fluoro-4-phenylmethoxy-3-[(2,2,2-trifluoroacetyl)amino]phenyl]-3-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]carbamic acid has a molecular weight of 623.51 g/mol, XLogP of 6.87, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[6-bromo-2-fluoro-4-phenylmethoxy-3-[(2,2,2-trifluoroacetyl)amino]phenyl]-3-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]carbamic acid is sourced from PubChem (CID 174049007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).