1-[4-[[2-[3,5-bis(trifluoromethyl)phenyl]-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]sulfonylpyrrolidine-2-carboxylic acid

C24H20F6N2O6S — CID 87399686

IUPAC1-[4-[[2-[3,5-bis(trifluoromethyl)phenyl]-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]sulfonylpyrrolidine-2-carboxylic acid
SMILESCc1oc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)nc1COc1ccc(S(=O)(=O)N2CCCC2C(=O)O)cc1
InChIInChI=1S/C24H20F6N2O6S/c1-13-19(31-21(38-13)14-9-15(23(25,26)27)11-16(10-14)24(28,29)30)12-37-17-4-6-18(7-5-17)39(35,36)32-8-2-3-20(32)22(33)34/h4-7,9-11,20H,2-3,8,12H2,1H3,(H,33,34)
InChIKeyRJJBESOONJNEMI-UHFFFAOYSA-N
MW578.49 g/mol
LogP5.50
Rot. Bonds7

About 1-[4-[[2-[3,5-bis(trifluoromethyl)phenyl]-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]sulfonylpyrrolidine-2-carboxylic acid

1-[4-[[2-[3,5-bis(trifluoromethyl)phenyl]-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]sulfonylpyrrolidine-2-carboxylic acid (PubChem CID 87399686) has the molecular formula C24H20F6N2O6S and a molecular weight of 578.49 g/mol. Its IUPAC name is 1-[4-[[2-[3,5-bis(trifluoromethyl)phenyl]-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]sulfonylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[4-[[2-[3,5-bis(trifluoromethyl)phenyl]-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]sulfonylpyrrolidine-2-carboxylic acid
PubChem CID87399686
Molecular FormulaC24H20F6N2O6S
Molecular Weight578.49 g/mol
Exact Mass578.09
IUPAC Name1-[4-[[2-[3,5-bis(trifluoromethyl)phenyl]-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]sulfonylpyrrolidine-2-carboxylic acid
SMILESCc1oc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)nc1COc1ccc(S(=O)(=O)N2CCCC2C(=O)O)cc1
InChIInChI=1S/C24H20F6N2O6S/c1-13-19(31-21(38-13)14-9-15(23(25,26)27)11-16(10-14)24(28,29)30)12-37-17-4-6-18(7-5-17)39(35,36)32-8-2-3-20(32)22(33)34/h4-7,9-11,20H,2-3,8,12H2,1H3,(H,33,34)
InChIKeyRJJBESOONJNEMI-UHFFFAOYSA-N
XLogP5.50
TPSA109.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.49
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[[3-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]phenyl]methyl]pyrrolidine-2-carboxylic acid
CID 69171905
1-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethylsulfanyl]phenyl]sulfonylpyrrolidine-2-carboxylic acid
CID 21090658
(2R)-1-[[4-[2-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]ethoxy]phenyl]methyl]azetidine-2-carboxylic acid
CID 25071550
[(2R)-1-[4-[[2-[3,5-bis(trifluoromethyl)phenyl]-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]phenyl]sulfonyl-2,3-dihydroindol-2-yl] hydrogen carbonate
CID 87809981
(2R)-1-[3-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]sulfanylcarbonylpyrrolidine-2-carboxylic acid
CID 11441991
[(2R)-1-[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]phenyl]sulfonylpyrrolidin-2-yl] hydrogen carbonate
CID 69354200
1-[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]phenyl]sulfonyl-4-hydroxypiperidine-2-carboxylic acid
CID 18333743
3-[[3-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2-carboxylic acid
CID 162585116
2-methyl-2-[5-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]indol-1-yl]propanoic acid
CID 11442504
[3-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]phenyl]methyl pyrrolidine-2-carboxylate
CID 69171180
(2R)-1-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]sulfonyl-2,3-dihydroindole-2-carboxylic acid
CID 10195981
(2R)-N-methyl-1-[4-(2,2,2-trifluoroethoxy)phenyl]sulfonylpyrrolidine-2-carboxamide
CID 52510875

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[2-[3,5-bis(trifluoromethyl)phenyl]-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]sulfonylpyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[4-[[2-[3,5-bis(trifluoromethyl)phenyl]-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]sulfonylpyrrolidine-2-carboxylic acid (CID 87399686) is 1-[4-[[2-[3,5-bis(trifluoromethyl)phenyl]-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]sulfonylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[4-[[2-[3,5-bis(trifluoromethyl)phenyl]-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]sulfonylpyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[4-[[2-[3,5-bis(trifluoromethyl)phenyl]-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]sulfonylpyrrolidine-2-carboxylic acid is Cc1oc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)nc1COc1ccc(S(=O)(=O)N2CCCC2C(=O)O)cc1.
What is the InChIKey of 1-[4-[[2-[3,5-bis(trifluoromethyl)phenyl]-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]sulfonylpyrrolidine-2-carboxylic acid?
The InChIKey is RJJBESOONJNEMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F6N2O6S/c1-13-19(31-21(38-13)14-9-15(23(25,26)27)11-16(10-14)24(28,29)30)12-37-17-4-6-18(7-5-17)39(35,36)32-8-2-3-20(32)22(33)34/h4-7,9-11,20H,2-3,8,12H2,1H3,(H,33,34).
What are the key properties of 1-[4-[[2-[3,5-bis(trifluoromethyl)phenyl]-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]sulfonylpyrrolidine-2-carboxylic acid?
1-[4-[[2-[3,5-bis(trifluoromethyl)phenyl]-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]sulfonylpyrrolidine-2-carboxylic acid has a molecular weight of 578.49 g/mol, XLogP of 5.50, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[2-[3,5-bis(trifluoromethyl)phenyl]-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]sulfonylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 87399686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).