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

C29H24F6N2O5S — CID 44574391

IUPAC(2R)-2-[[4-[4-[[2,8-bis(trifluoromethyl)quinolin-3-yl]oxymethyl]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid
SMILESCC(C)[C@@H](NS(=O)(=O)c1ccc(-c2ccc(COc3cc4cccc(C(F)(F)F)c4nc3C(F)(F)F)cc2)cc1)C(=O)O
InChIInChI=1S/C29H24F6N2O5S/c1-16(2)24(27(38)39)37-43(40,41)21-12-10-19(11-13-21)18-8-6-17(7-9-18)15-42-23-14-20-4-3-5-22(28(30,31)32)25(20)36-26(23)29(33,34)35/h3-14,16,24,37H,15H2,1-2H3,(H,38,39)/t24-/m1/s1
InChIKeyQNIFCZFJMBLSMY-XMMPIXPASA-N
MW626.58 g/mol
LogP6.91
Rot. Bonds9

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

(2R)-2-[[4-[4-[[2,8-bis(trifluoromethyl)quinolin-3-yl]oxymethyl]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid (PubChem CID 44574391) 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-3-yl]oxymethyl]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-[[4-[4-[[2,8-bis(trifluoromethyl)quinolin-3-yl]oxymethyl]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid
PubChem CID44574391
Molecular FormulaC29H24F6N2O5S
Molecular Weight626.58 g/mol
Exact Mass626.13
IUPAC Name(2R)-2-[[4-[4-[[2,8-bis(trifluoromethyl)quinolin-3-yl]oxymethyl]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid
SMILESCC(C)[C@@H](NS(=O)(=O)c1ccc(-c2ccc(COc3cc4cccc(C(F)(F)F)c4nc3C(F)(F)F)cc2)cc1)C(=O)O
InChIInChI=1S/C29H24F6N2O5S/c1-16(2)24(27(38)39)37-43(40,41)21-12-10-19(11-13-21)18-8-6-17(7-9-18)15-42-23-14-20-4-3-5-22(28(30,31)32)25(20)36-26(23)29(33,34)35/h3-14,16,24,37H,15H2,1-2H3,(H,38,39)/t24-/m1/s1
InChIKeyQNIFCZFJMBLSMY-XMMPIXPASA-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

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

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Launch Full Analysis

Related Compounds

(R)-3-methyl-2-(4''-((4-(6-methylpyridin-2-yloxy)phenoxy)methyl)biphenyl-4-ylsulfonamido)butanoic acid
CID 11635298
(4-{2-[7-(Quinolin-2-ylmethoxy)-naphthalene-2-sulfonylamino]-ethyl}-phenyl)-acetic acid
CID 44214127
(R)-3-methyl-2-(4''-((quinolin-2-yloxy)methyl)biphenyl-4-ylsulfonamido)butanoic acid
CID 44574389
(R)-3-methyl-2-(4''-((3-methylquinolin-2-yloxy)methyl)biphenyl-4-ylsulfonamido)butanoic acid
CID 44574390
(2R)-3-methyl-2-[[4-[4-[(2-methylquinolin-4-yl)methoxy]phenyl]phenyl]sulfonylamino]butanoic acid
CID 57390230
(2R)-3-methyl-2-[[4-[4-(quinolin-4-ylmethoxy)phenyl]phenyl]sulfonylamino]butanoic acid
CID 57402483
(2R)-3-methyl-2-[[4-[4-[[6-(trifluoromethyl)-2-pyridinyl]methoxy]phenyl]phenyl]sulfonylamino]butanoic acid
CID 57390233
(2R)-3-methyl-2-[[4-[4-(quinolin-2-ylmethoxy)phenyl]phenyl]sulfonylamino]butanoic acid
CID 57393745
(2R)-2-[[4-[4-[[2,8-bis(trifluoromethyl)quinolin-4-yl]oxymethyl]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid
CID 11657404
(2R)-2-[[2-fluoro-4-[4-[[4-[(6-methyl-2-pyridinyl)oxy]phenoxy]methyl]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid
CID 11664115
N-(3-acridin-4-yloxy-1,1,1-trifluoropropan-2-yl)-2,4,6-trimethylbenzenesulfonamide
CID 25160420
(2S)-3-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]-2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propanoic acid
CID 66870517

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[4-[4-[[2,8-bis(trifluoromethyl)quinolin-3-yl]oxymethyl]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid?
The IUPAC name of (2R)-2-[[4-[4-[[2,8-bis(trifluoromethyl)quinolin-3-yl]oxymethyl]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid (CID 44574391) is (2R)-2-[[4-[4-[[2,8-bis(trifluoromethyl)quinolin-3-yl]oxymethyl]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid.
What is the SMILES notation for (2R)-2-[[4-[4-[[2,8-bis(trifluoromethyl)quinolin-3-yl]oxymethyl]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid?
The canonical SMILES for (2R)-2-[[4-[4-[[2,8-bis(trifluoromethyl)quinolin-3-yl]oxymethyl]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid is CC(C)[C@@H](NS(=O)(=O)c1ccc(-c2ccc(COc3cc4cccc(C(F)(F)F)c4nc3C(F)(F)F)cc2)cc1)C(=O)O.
What is the InChIKey of (2R)-2-[[4-[4-[[2,8-bis(trifluoromethyl)quinolin-3-yl]oxymethyl]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid?
The InChIKey is QNIFCZFJMBLSMY-XMMPIXPASA-N. The full InChI is InChI=1S/C29H24F6N2O5S/c1-16(2)24(27(38)39)37-43(40,41)21-12-10-19(11-13-21)18-8-6-17(7-9-18)15-42-23-14-20-4-3-5-22(28(30,31)32)25(20)36-26(23)29(33,34)35/h3-14,16,24,37H,15H2,1-2H3,(H,38,39)/t24-/m1/s1.
What are the key properties of (2R)-2-[[4-[4-[[2,8-bis(trifluoromethyl)quinolin-3-yl]oxymethyl]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid?
(2R)-2-[[4-[4-[[2,8-bis(trifluoromethyl)quinolin-3-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-3-yl]oxymethyl]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid is sourced from PubChem (CID 44574391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).