2,2-difluoro-2-[3-[[2-fluoro-6-methyl-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]phenyl]acetic acid

C26H23F3N2O5 — CID 66782572

IUPAC2,2-difluoro-2-[3-[[2-fluoro-6-methyl-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]phenyl]acetic acid
SMILESCc1cc(OC[C@@H]2CN(C)c3ccccc3O2)cc(F)c1C(=O)Nc1cccc(C(F)(F)C(=O)O)c1
InChIInChI=1S/C26H23F3N2O5/c1-15-10-18(35-14-19-13-31(2)21-8-3-4-9-22(21)36-19)12-20(27)23(15)24(32)30-17-7-5-6-16(11-17)26(28,29)25(33)34/h3-12,19H,13-14H2,1-2H3,(H,30,32)(H,33,34)/t19-/m0/s1
InChIKeySOERVYHUJGHBBM-IBGZPJMESA-N
MW500.47 g/mol
LogP4.84
Rot. Bonds7

About 2,2-difluoro-2-[3-[[2-fluoro-6-methyl-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]phenyl]acetic acid

2,2-difluoro-2-[3-[[2-fluoro-6-methyl-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]phenyl]acetic acid (PubChem CID 66782572) has the molecular formula C26H23F3N2O5 and a molecular weight of 500.47 g/mol. Its IUPAC name is 2,2-difluoro-2-[3-[[2-fluoro-6-methyl-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]phenyl]acetic acid.

Molecular Properties

Compound Name2,2-difluoro-2-[3-[[2-fluoro-6-methyl-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]phenyl]acetic acid
PubChem CID66782572
Molecular FormulaC26H23F3N2O5
Molecular Weight500.47 g/mol
Exact Mass500.16
IUPAC Name2,2-difluoro-2-[3-[[2-fluoro-6-methyl-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]phenyl]acetic acid
SMILESCc1cc(OC[C@@H]2CN(C)c3ccccc3O2)cc(F)c1C(=O)Nc1cccc(C(F)(F)C(=O)O)c1
InChIInChI=1S/C26H23F3N2O5/c1-15-10-18(35-14-19-13-31(2)21-8-3-4-9-22(21)36-19)12-20(27)23(15)24(32)30-17-7-5-6-16(11-17)26(28,29)25(33)34/h3-12,19H,13-14H2,1-2H3,(H,30,32)(H,33,34)/t19-/m0/s1
InChIKeySOERVYHUJGHBBM-IBGZPJMESA-N
XLogP4.84
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.47
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2,2-difluoro-2-[3-[[2-fluoro-6-methyl-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]phenyl]acetic acid with MolForge

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Related Compounds

2-[3-[[2,6-dimethyl-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]-5-fluorophenyl]-2-methylpropanoic acid
CID 66782236
2-[5-[[2,6-dimethyl-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]-2-methylphenyl]-2-methylpropanoic acid
CID 66782288
2-[4-chloro-3-[[4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]phenyl]-2,2-difluoroacetic acid
CID 66782563
1-[3-[[2-ethyl-6-methyl-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]-4-(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid
CID 25192306
1-[4-chloro-3-[[2,6-dimethyl-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]phenyl]cyclopropane-1-carboxylic acid
CID 57394587
2-[5-[[2-chloro-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]-2-fluorophenyl]acetic acid
CID 56668529
2-[1-[3-[[2-ethyl-6-methyl-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]-4-(trifluoromethyl)phenyl]cyclopropyl]acetic acid
CID 150384691
2-[5-[[2,3-dimethyl-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]-2-methylphenyl]-2-methylpropanoic acid
CID 66782533
2-[3-methyl-5-[[2-methyl-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]phenyl]acetic acid
CID 56672019
2,2-difluoro-2-[4-fluoro-3-[[4-[[(2S)-7-fluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]-2,3-dimethylbenzoyl]amino]phenyl]acetic acid
CID 66782551
methyl 2-[3-[[3-[[4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]phenoxy]methyl]phenyl]acetate
CID 174481322
2-[4-methyl-3-[[4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]phenyl]acetic acid
CID 67313260

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-2-[3-[[2-fluoro-6-methyl-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]phenyl]acetic acid?
The IUPAC name of 2,2-difluoro-2-[3-[[2-fluoro-6-methyl-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]phenyl]acetic acid (CID 66782572) is 2,2-difluoro-2-[3-[[2-fluoro-6-methyl-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]phenyl]acetic acid.
What is the SMILES notation for 2,2-difluoro-2-[3-[[2-fluoro-6-methyl-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]phenyl]acetic acid?
The canonical SMILES for 2,2-difluoro-2-[3-[[2-fluoro-6-methyl-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]phenyl]acetic acid is Cc1cc(OC[C@@H]2CN(C)c3ccccc3O2)cc(F)c1C(=O)Nc1cccc(C(F)(F)C(=O)O)c1.
What is the InChIKey of 2,2-difluoro-2-[3-[[2-fluoro-6-methyl-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]phenyl]acetic acid?
The InChIKey is SOERVYHUJGHBBM-IBGZPJMESA-N. The full InChI is InChI=1S/C26H23F3N2O5/c1-15-10-18(35-14-19-13-31(2)21-8-3-4-9-22(21)36-19)12-20(27)23(15)24(32)30-17-7-5-6-16(11-17)26(28,29)25(33)34/h3-12,19H,13-14H2,1-2H3,(H,30,32)(H,33,34)/t19-/m0/s1.
What are the key properties of 2,2-difluoro-2-[3-[[2-fluoro-6-methyl-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]phenyl]acetic acid?
2,2-difluoro-2-[3-[[2-fluoro-6-methyl-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]phenyl]acetic acid has a molecular weight of 500.47 g/mol, XLogP of 4.84, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-2-[3-[[2-fluoro-6-methyl-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]phenyl]acetic acid is sourced from PubChem (CID 66782572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).