[3-[4-(trifluoromethyl)phenyl]phenyl]methyl (2S)-2-[(4-fluorophenyl)sulfonylamino]-3-methoxypropanoate

C24H21F4NO5S — CID 118222704

IUPAC[3-[4-(trifluoromethyl)phenyl]phenyl]methyl (2S)-2-[(4-fluorophenyl)sulfonylamino]-3-methoxypropanoate
SMILESCOC[C@H](NS(=O)(=O)c1ccc(F)cc1)C(=O)OCc1cccc(-c2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C24H21F4NO5S/c1-33-15-22(29-35(31,32)21-11-9-20(25)10-12-21)23(30)34-14-16-3-2-4-18(13-16)17-5-7-19(8-6-17)24(26,27)28/h2-13,22,29H,14-15H2,1H3/t22-/m0/s1
InChIKeyUILNEJGVEDXNBX-QFIPXVFZSA-N
MW511.49 g/mol
LogP4.55
Rot. Bonds9

About [3-[4-(trifluoromethyl)phenyl]phenyl]methyl (2S)-2-[(4-fluorophenyl)sulfonylamino]-3-methoxypropanoate

[3-[4-(trifluoromethyl)phenyl]phenyl]methyl (2S)-2-[(4-fluorophenyl)sulfonylamino]-3-methoxypropanoate (PubChem CID 118222704) has the molecular formula C24H21F4NO5S and a molecular weight of 511.49 g/mol. Its IUPAC name is [3-[4-(trifluoromethyl)phenyl]phenyl]methyl (2S)-2-[(4-fluorophenyl)sulfonylamino]-3-methoxypropanoate.

Molecular Properties

Compound Name[3-[4-(trifluoromethyl)phenyl]phenyl]methyl (2S)-2-[(4-fluorophenyl)sulfonylamino]-3-methoxypropanoate
PubChem CID118222704
Molecular FormulaC24H21F4NO5S
Molecular Weight511.49 g/mol
Exact Mass511.11
IUPAC Name[3-[4-(trifluoromethyl)phenyl]phenyl]methyl (2S)-2-[(4-fluorophenyl)sulfonylamino]-3-methoxypropanoate
SMILESCOC[C@H](NS(=O)(=O)c1ccc(F)cc1)C(=O)OCc1cccc(-c2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C24H21F4NO5S/c1-33-15-22(29-35(31,32)21-11-9-20(25)10-12-21)23(30)34-14-16-3-2-4-18(13-16)17-5-7-19(8-6-17)24(26,27)28/h2-13,22,29H,14-15H2,1H3/t22-/m0/s1
InChIKeyUILNEJGVEDXNBX-QFIPXVFZSA-N
XLogP4.55
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.49
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-[4-(trifluoromethyl)phenyl]phenyl]methyl (2S)-2-[(4-fluorophenyl)sulfonylamino]-3-methoxypropanoate?
The IUPAC name of [3-[4-(trifluoromethyl)phenyl]phenyl]methyl (2S)-2-[(4-fluorophenyl)sulfonylamino]-3-methoxypropanoate (CID 118222704) is [3-[4-(trifluoromethyl)phenyl]phenyl]methyl (2S)-2-[(4-fluorophenyl)sulfonylamino]-3-methoxypropanoate.
What is the SMILES notation for [3-[4-(trifluoromethyl)phenyl]phenyl]methyl (2S)-2-[(4-fluorophenyl)sulfonylamino]-3-methoxypropanoate?
The canonical SMILES for [3-[4-(trifluoromethyl)phenyl]phenyl]methyl (2S)-2-[(4-fluorophenyl)sulfonylamino]-3-methoxypropanoate is COC[C@H](NS(=O)(=O)c1ccc(F)cc1)C(=O)OCc1cccc(-c2ccc(C(F)(F)F)cc2)c1.
What is the InChIKey of [3-[4-(trifluoromethyl)phenyl]phenyl]methyl (2S)-2-[(4-fluorophenyl)sulfonylamino]-3-methoxypropanoate?
The InChIKey is UILNEJGVEDXNBX-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H21F4NO5S/c1-33-15-22(29-35(31,32)21-11-9-20(25)10-12-21)23(30)34-14-16-3-2-4-18(13-16)17-5-7-19(8-6-17)24(26,27)28/h2-13,22,29H,14-15H2,1H3/t22-/m0/s1.
What are the key properties of [3-[4-(trifluoromethyl)phenyl]phenyl]methyl (2S)-2-[(4-fluorophenyl)sulfonylamino]-3-methoxypropanoate?
[3-[4-(trifluoromethyl)phenyl]phenyl]methyl (2S)-2-[(4-fluorophenyl)sulfonylamino]-3-methoxypropanoate has a molecular weight of 511.49 g/mol, XLogP of 4.55, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-(trifluoromethyl)phenyl]phenyl]methyl (2S)-2-[(4-fluorophenyl)sulfonylamino]-3-methoxypropanoate is sourced from PubChem (CID 118222704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).