[(2S)-1-[6-bromo-2-fluoro-4-phenylmethoxy-3-[(2,2,2-trifluoroacetyl)amino]phenyl]propan-2-yl]carbamic acid

C19H17BrF4N2O4 — CID 155103288

IUPAC[(2S)-1-[6-bromo-2-fluoro-4-phenylmethoxy-3-[(2,2,2-trifluoroacetyl)amino]phenyl]propan-2-yl]carbamic acid
SMILESC[C@@H](Cc1c(Br)cc(OCc2ccccc2)c(NC(=O)C(F)(F)F)c1F)NC(=O)O
InChIInChI=1S/C19H17BrF4N2O4/c1-10(25-18(28)29)7-12-13(20)8-14(30-9-11-5-3-2-4-6-11)16(15(12)21)26-17(27)19(22,23)24/h2-6,8,10,25H,7,9H2,1H3,(H,26,27)(H,28,29)/t10-/m0/s1
InChIKeyTXWIUUJXTCQKCF-JTQLQIEISA-N
MW493.25 g/mol
LogP4.87
Rot. Bonds7

About [(2S)-1-[6-bromo-2-fluoro-4-phenylmethoxy-3-[(2,2,2-trifluoroacetyl)amino]phenyl]propan-2-yl]carbamic acid

[(2S)-1-[6-bromo-2-fluoro-4-phenylmethoxy-3-[(2,2,2-trifluoroacetyl)amino]phenyl]propan-2-yl]carbamic acid (PubChem CID 155103288) has the molecular formula C19H17BrF4N2O4 and a molecular weight of 493.25 g/mol. Its IUPAC name is [(2S)-1-[6-bromo-2-fluoro-4-phenylmethoxy-3-[(2,2,2-trifluoroacetyl)amino]phenyl]propan-2-yl]carbamic acid.

Molecular Properties

Compound Name[(2S)-1-[6-bromo-2-fluoro-4-phenylmethoxy-3-[(2,2,2-trifluoroacetyl)amino]phenyl]propan-2-yl]carbamic acid
PubChem CID155103288
Molecular FormulaC19H17BrF4N2O4
Molecular Weight493.25 g/mol
Exact Mass492.03
IUPAC Name[(2S)-1-[6-bromo-2-fluoro-4-phenylmethoxy-3-[(2,2,2-trifluoroacetyl)amino]phenyl]propan-2-yl]carbamic acid
SMILESC[C@@H](Cc1c(Br)cc(OCc2ccccc2)c(NC(=O)C(F)(F)F)c1F)NC(=O)O
InChIInChI=1S/C19H17BrF4N2O4/c1-10(25-18(28)29)7-12-13(20)8-14(30-9-11-5-3-2-4-6-11)16(15(12)21)26-17(27)19(22,23)24/h2-6,8,10,25H,7,9H2,1H3,(H,26,27)(H,28,29)/t10-/m0/s1
InChIKeyTXWIUUJXTCQKCF-JTQLQIEISA-N
XLogP4.87
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.25
LogP ≤ 54.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze [(2S)-1-[6-bromo-2-fluoro-4-phenylmethoxy-3-[(2,2,2-trifluoroacetyl)amino]phenyl]propan-2-yl]carbamic acid with MolForge

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Related Compounds

tert-butyl N-[(2S)-1-[6-bromo-2-fluoro-4-phenylmethoxy-3-[(2,2,2-trifluoroacetyl)amino]phenyl]propan-2-yl]carbamate
CID 155618429
[(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
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
4-bromo-3-phenylmethoxy-N-propan-2-ylbenzamide
CID 146673288
1-[4-(4-phenylmethoxyphenoxy)phenoxy]propan-2-ylcarbamic acid
CID 67071566
2,2,2-trifluoro-N-[(2R)-1-phenoxypropan-2-yl]acetamide
CID 86592663
1-(4,6-dibromo-2-fluoro-3-phenylmethoxyphenyl)-2,2,2-trifluoroethanone
CID 164894789
N,N-dimethyl-2-phenylmethoxy-4-[(2,2,2-trifluoroacetyl)amino]benzamide
CID 135241731
6-bromo-2-fluoro-4-phenylmethoxy-3-(trifluoromethyl)benzoic acid;ethyl 6-bromo-2-fluoro-4-phenylmethoxy-3-(trifluoromethyl)benzoate
CID 158468901
1-bromo-5-fluoro-4-methyl-2-phenylmethoxybenzene
CID 164894745
2-bromo-5-methyl-4-phenylmethoxybenzoic acid
CID 151110927
1-bromo-2-methyl-4,5-bis(phenylmethoxy)benzene
CID 135397184

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[6-bromo-2-fluoro-4-phenylmethoxy-3-[(2,2,2-trifluoroacetyl)amino]phenyl]propan-2-yl]carbamic acid?
The IUPAC name of [(2S)-1-[6-bromo-2-fluoro-4-phenylmethoxy-3-[(2,2,2-trifluoroacetyl)amino]phenyl]propan-2-yl]carbamic acid (CID 155103288) is [(2S)-1-[6-bromo-2-fluoro-4-phenylmethoxy-3-[(2,2,2-trifluoroacetyl)amino]phenyl]propan-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]propan-2-yl]carbamic acid?
The canonical SMILES for [(2S)-1-[6-bromo-2-fluoro-4-phenylmethoxy-3-[(2,2,2-trifluoroacetyl)amino]phenyl]propan-2-yl]carbamic acid is C[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]propan-2-yl]carbamic acid?
The InChIKey is TXWIUUJXTCQKCF-JTQLQIEISA-N. The full InChI is InChI=1S/C19H17BrF4N2O4/c1-10(25-18(28)29)7-12-13(20)8-14(30-9-11-5-3-2-4-6-11)16(15(12)21)26-17(27)19(22,23)24/h2-6,8,10,25H,7,9H2,1H3,(H,26,27)(H,28,29)/t10-/m0/s1.
What are the key properties of [(2S)-1-[6-bromo-2-fluoro-4-phenylmethoxy-3-[(2,2,2-trifluoroacetyl)amino]phenyl]propan-2-yl]carbamic acid?
[(2S)-1-[6-bromo-2-fluoro-4-phenylmethoxy-3-[(2,2,2-trifluoroacetyl)amino]phenyl]propan-2-yl]carbamic acid has a molecular weight of 493.25 g/mol, XLogP of 4.87, 7 rotatable bonds, 3 hydrogen bond donors, and 3 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]propan-2-yl]carbamic acid is sourced from PubChem (CID 155103288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).