2-[3-[4-chloro-3-[[(2S,3R)-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]oxetan-3-yl]acetic acid

C22H20Cl2F3NO4 — CID 58288423

IUPAC2-[3-[4-chloro-3-[[(2S,3R)-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]oxetan-3-yl]acetic acid
SMILESC[C@H]([C@H](C(=O)Nc1cc(C2(CC(=O)O)COC2)ccc1Cl)c1ccc(Cl)cc1)C(F)(F)F
InChIInChI=1S/C22H20Cl2F3NO4/c1-12(22(25,26)27)19(13-2-5-15(23)6-3-13)20(31)28-17-8-14(4-7-16(17)24)21(9-18(29)30)10-32-11-21/h2-8,12,19H,9-11H2,1H3,(H,28,31)(H,29,30)/t12-,19+/m1/s1
InChIKeyHFSFVQRUTKZNBB-BLVKFPJESA-N
MW490.31 g/mol
LogP5.66
Rot. Bonds7

About 2-[3-[4-chloro-3-[[(2S,3R)-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]oxetan-3-yl]acetic acid

2-[3-[4-chloro-3-[[(2S,3R)-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]oxetan-3-yl]acetic acid (PubChem CID 58288423) has the molecular formula C22H20Cl2F3NO4 and a molecular weight of 490.31 g/mol. Its IUPAC name is 2-[3-[4-chloro-3-[[(2S,3R)-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]oxetan-3-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[4-chloro-3-[[(2S,3R)-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]oxetan-3-yl]acetic acid
PubChem CID58288423
Molecular FormulaC22H20Cl2F3NO4
Molecular Weight490.31 g/mol
Exact Mass489.07
IUPAC Name2-[3-[4-chloro-3-[[(2S,3R)-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]oxetan-3-yl]acetic acid
SMILESC[C@H]([C@H](C(=O)Nc1cc(C2(CC(=O)O)COC2)ccc1Cl)c1ccc(Cl)cc1)C(F)(F)F
InChIInChI=1S/C22H20Cl2F3NO4/c1-12(22(25,26)27)19(13-2-5-15(23)6-3-13)20(31)28-17-8-14(4-7-16(17)24)21(9-18(29)30)10-32-11-21/h2-8,12,19H,9-11H2,1H3,(H,28,31)(H,29,30)/t12-,19+/m1/s1
InChIKeyHFSFVQRUTKZNBB-BLVKFPJESA-N
XLogP5.66
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.31
LogP ≤ 55.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[3-[4-chloro-3-[[(2S,3R)-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]oxetan-3-yl]acetic acid with MolForge

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Related Compounds

Runcaciguat
CID 134440946
2-[1-[4-chloro-3-[[(2S,3R)-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]cyclobutyl]acetic acid
CID 52920416
1-[[4-chloro-3-[[(2S,3R)-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]methyl]cyclopropane-1-carboxylic acid
CID 57344235
1-[[3-[[(2S,3R)-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]-4-fluorophenyl]methyl]cyclopropane-1-carboxylic acid
CID 57344437
(2S)-3-[4-chloro-3-[[(2S,3R)-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]-2-methylpropanoic acid
CID 52918820
US10023528, Example 1
CID 66562012
1-[[2-chloro-3-[[(2S,3R)-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]methyl]cyclopropane-1-carboxylic acid
CID 68006834
1-[[3-[[(2S,3R)-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]-4-methylphenyl]methyl]cyclopropane-1-carboxylic acid
CID 68007011
1-[[2-chloro-5-[[(2S,3R)-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]methyl]cyclopropane-1-carboxylic acid
CID 68007026
1-[[3-[[(2S,3R)-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]methyl]cyclopropane-1-carboxylic acid
CID 164612363
US10023528, Example 10
CID 66553171
US10023528, Example 5
CID 66562010

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-chloro-3-[[(2S,3R)-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]oxetan-3-yl]acetic acid?
The IUPAC name of 2-[3-[4-chloro-3-[[(2S,3R)-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]oxetan-3-yl]acetic acid (CID 58288423) is 2-[3-[4-chloro-3-[[(2S,3R)-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]oxetan-3-yl]acetic acid.
What is the SMILES notation for 2-[3-[4-chloro-3-[[(2S,3R)-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]oxetan-3-yl]acetic acid?
The canonical SMILES for 2-[3-[4-chloro-3-[[(2S,3R)-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]oxetan-3-yl]acetic acid is C[C@H]([C@H](C(=O)Nc1cc(C2(CC(=O)O)COC2)ccc1Cl)c1ccc(Cl)cc1)C(F)(F)F.
What is the InChIKey of 2-[3-[4-chloro-3-[[(2S,3R)-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]oxetan-3-yl]acetic acid?
The InChIKey is HFSFVQRUTKZNBB-BLVKFPJESA-N. The full InChI is InChI=1S/C22H20Cl2F3NO4/c1-12(22(25,26)27)19(13-2-5-15(23)6-3-13)20(31)28-17-8-14(4-7-16(17)24)21(9-18(29)30)10-32-11-21/h2-8,12,19H,9-11H2,1H3,(H,28,31)(H,29,30)/t12-,19+/m1/s1.
What are the key properties of 2-[3-[4-chloro-3-[[(2S,3R)-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]oxetan-3-yl]acetic acid?
2-[3-[4-chloro-3-[[(2S,3R)-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]oxetan-3-yl]acetic acid has a molecular weight of 490.31 g/mol, XLogP of 5.66, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-chloro-3-[[(2S,3R)-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]oxetan-3-yl]acetic acid is sourced from PubChem (CID 58288423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).