(2R)-2-[[4-[4-[[2,8-bis(trifluoromethyl)quinolin-4-yl]oxymethyl]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid

C29H24F6N2O5S — CID 11657404

IUPAC(2R)-2-[[4-[4-[[2,8-bis(trifluoromethyl)quinolin-4-yl]oxymethyl]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid
SMILESCC(C)[C@@H](NS(=O)(=O)c1ccc(-c2ccc(COc3cc(C(F)(F)F)nc4c(C(F)(F)F)cccc34)cc2)cc1)C(=O)O
InChIInChI=1S/C29H24F6N2O5S/c1-16(2)25(27(38)39)37-43(40,41)20-12-10-19(11-13-20)18-8-6-17(7-9-18)15-42-23-14-24(29(33,34)35)36-26-21(23)4-3-5-22(26)28(30,31)32/h3-14,16,25,37H,15H2,1-2H3,(H,38,39)/t25-/m1/s1
InChIKeyORXWMIPNSSISTF-RUZDIDTESA-N
MW626.58 g/mol
LogP6.91
Rot. Bonds9

About (2R)-2-[[4-[4-[[2,8-bis(trifluoromethyl)quinolin-4-yl]oxymethyl]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid

(2R)-2-[[4-[4-[[2,8-bis(trifluoromethyl)quinolin-4-yl]oxymethyl]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid (PubChem CID 11657404) has the molecular formula C29H24F6N2O5S and a molecular weight of 626.58 g/mol. Its IUPAC name is (2R)-2-[[4-[4-[[2,8-bis(trifluoromethyl)quinolin-4-yl]oxymethyl]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-[[4-[4-[[2,8-bis(trifluoromethyl)quinolin-4-yl]oxymethyl]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid
PubChem CID11657404
Molecular FormulaC29H24F6N2O5S
Molecular Weight626.58 g/mol
Exact Mass626.13
IUPAC Name(2R)-2-[[4-[4-[[2,8-bis(trifluoromethyl)quinolin-4-yl]oxymethyl]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid
SMILESCC(C)[C@@H](NS(=O)(=O)c1ccc(-c2ccc(COc3cc(C(F)(F)F)nc4c(C(F)(F)F)cccc34)cc2)cc1)C(=O)O
InChIInChI=1S/C29H24F6N2O5S/c1-16(2)25(27(38)39)37-43(40,41)20-12-10-19(11-13-20)18-8-6-17(7-9-18)15-42-23-14-24(29(33,34)35)36-26-21(23)4-3-5-22(26)28(30,31)32/h3-14,16,25,37H,15H2,1-2H3,(H,38,39)/t25-/m1/s1
InChIKeyORXWMIPNSSISTF-RUZDIDTESA-N
XLogP6.91
TPSA105.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.58
LogP ≤ 56.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[4-[4-[[2,8-bis(trifluoromethyl)quinolin-4-yl]oxymethyl]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid?
The IUPAC name of (2R)-2-[[4-[4-[[2,8-bis(trifluoromethyl)quinolin-4-yl]oxymethyl]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid (CID 11657404) is (2R)-2-[[4-[4-[[2,8-bis(trifluoromethyl)quinolin-4-yl]oxymethyl]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid.
What is the SMILES notation for (2R)-2-[[4-[4-[[2,8-bis(trifluoromethyl)quinolin-4-yl]oxymethyl]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid?
The canonical SMILES for (2R)-2-[[4-[4-[[2,8-bis(trifluoromethyl)quinolin-4-yl]oxymethyl]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid is CC(C)[C@@H](NS(=O)(=O)c1ccc(-c2ccc(COc3cc(C(F)(F)F)nc4c(C(F)(F)F)cccc34)cc2)cc1)C(=O)O.
What is the InChIKey of (2R)-2-[[4-[4-[[2,8-bis(trifluoromethyl)quinolin-4-yl]oxymethyl]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid?
The InChIKey is ORXWMIPNSSISTF-RUZDIDTESA-N. The full InChI is InChI=1S/C29H24F6N2O5S/c1-16(2)25(27(38)39)37-43(40,41)20-12-10-19(11-13-20)18-8-6-17(7-9-18)15-42-23-14-24(29(33,34)35)36-26-21(23)4-3-5-22(26)28(30,31)32/h3-14,16,25,37H,15H2,1-2H3,(H,38,39)/t25-/m1/s1.
What are the key properties of (2R)-2-[[4-[4-[[2,8-bis(trifluoromethyl)quinolin-4-yl]oxymethyl]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid?
(2R)-2-[[4-[4-[[2,8-bis(trifluoromethyl)quinolin-4-yl]oxymethyl]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid has a molecular weight of 626.58 g/mol, XLogP of 6.91, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[4-[4-[[2,8-bis(trifluoromethyl)quinolin-4-yl]oxymethyl]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid is sourced from PubChem (CID 11657404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).