(2R)-2-[3-(2,1,3-benzothiadiazol-5-yl)-5-(2,2,2-trifluoroethoxy)-4-(trifluoromethyl)phenyl]-4-methylpentanoic acid

C21H18F6N2O3S — CID 87564387

IUPAC(2R)-2-[3-(2,1,3-benzothiadiazol-5-yl)-5-(2,2,2-trifluoroethoxy)-4-(trifluoromethyl)phenyl]-4-methylpentanoic acid
SMILESCC(C)C[C@@H](C(=O)O)c1cc(OCC(F)(F)F)c(C(F)(F)F)c(-c2ccc3nsnc3c2)c1
InChIInChI=1S/C21H18F6N2O3S/c1-10(2)5-14(19(30)31)12-6-13(11-3-4-15-16(7-11)29-33-28-15)18(21(25,26)27)17(8-12)32-9-20(22,23)24/h3-4,6-8,10,14H,5,9H2,1-2H3,(H,30,31)/t14-/m1/s1
InChIKeyPYBIYXGDDHEZTN-CQSZACIVSA-N
MW492.44 g/mol
LogP6.53
Rot. Bonds7

About (2R)-2-[3-(2,1,3-benzothiadiazol-5-yl)-5-(2,2,2-trifluoroethoxy)-4-(trifluoromethyl)phenyl]-4-methylpentanoic acid

(2R)-2-[3-(2,1,3-benzothiadiazol-5-yl)-5-(2,2,2-trifluoroethoxy)-4-(trifluoromethyl)phenyl]-4-methylpentanoic acid (PubChem CID 87564387) has the molecular formula C21H18F6N2O3S and a molecular weight of 492.44 g/mol. Its IUPAC name is (2R)-2-[3-(2,1,3-benzothiadiazol-5-yl)-5-(2,2,2-trifluoroethoxy)-4-(trifluoromethyl)phenyl]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2R)-2-[3-(2,1,3-benzothiadiazol-5-yl)-5-(2,2,2-trifluoroethoxy)-4-(trifluoromethyl)phenyl]-4-methylpentanoic acid
PubChem CID87564387
Molecular FormulaC21H18F6N2O3S
Molecular Weight492.44 g/mol
Exact Mass492.09
IUPAC Name(2R)-2-[3-(2,1,3-benzothiadiazol-5-yl)-5-(2,2,2-trifluoroethoxy)-4-(trifluoromethyl)phenyl]-4-methylpentanoic acid
SMILESCC(C)C[C@@H](C(=O)O)c1cc(OCC(F)(F)F)c(C(F)(F)F)c(-c2ccc3nsnc3c2)c1
InChIInChI=1S/C21H18F6N2O3S/c1-10(2)5-14(19(30)31)12-6-13(11-3-4-15-16(7-11)29-33-28-15)18(21(25,26)27)17(8-12)32-9-20(22,23)24/h3-4,6-8,10,14H,5,9H2,1-2H3,(H,30,31)/t14-/m1/s1
InChIKeyPYBIYXGDDHEZTN-CQSZACIVSA-N
XLogP6.53
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.44
LogP ≤ 56.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-(2,1,3-benzoxadiazol-5-yl)-3-(2,2,2-trifluoroethoxy)phenyl]-4-methylpentanoic acid
CID 66940365
(2S)-2-[3-chloro-4-(2,2,2-trifluoroethoxy)-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid
CID 87554302
2-[3-chloro-5-(4-methylsulfanylphenyl)-4-(2,2,2-trifluoroethoxy)phenyl]-4-methylpentanoic acid
CID 68731998
(2S)-2-[3,5-bis[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid
CID 52939724
ethyl 4-methyl-2-[3-(2,2,2-trifluoroethoxy)-4-[4-(trifluoromethyl)phenyl]phenyl]pentanoate
CID 58150556
3-cyclopropyl-2-[4-(3,4-dichlorophenyl)-3-(2,2,2-trifluoroethoxy)phenyl]propanoic acid
CID 66940838
4-methyl-2-[2-(6-methyl-3-pyridinyl)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]pentanoic acid
CID 59161723
4-methyl-2-[2-[N-(2-methylpropyl)-4-(trifluoromethyl)anilino]-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]pentanoic acid
CID 45101430
2-[2-(2,5-difluorophenyl)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]-4-methylpentanoic acid
CID 45101330
2-[3-(cyclopropylmethoxy)-4-(3,4-dichlorophenyl)phenyl]-4-methylpentanoic acid
CID 66940615
4-methyl-2-[3-[4-(trifluoromethyl)phenyl]-5-[2-[4-(trifluoromethyl)phenyl]ethenyl]phenyl]pentanoic acid
CID 74440806
(2S)-2-[4-(2,1,3-benzoxadiazol-5-yl)-3-(2,2,2-trifluoroethoxy)-5-(trifluoromethyl)phenyl]-3-cyclopropylpropanoic acid
CID 87562841

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[3-(2,1,3-benzothiadiazol-5-yl)-5-(2,2,2-trifluoroethoxy)-4-(trifluoromethyl)phenyl]-4-methylpentanoic acid?
The IUPAC name of (2R)-2-[3-(2,1,3-benzothiadiazol-5-yl)-5-(2,2,2-trifluoroethoxy)-4-(trifluoromethyl)phenyl]-4-methylpentanoic acid (CID 87564387) is (2R)-2-[3-(2,1,3-benzothiadiazol-5-yl)-5-(2,2,2-trifluoroethoxy)-4-(trifluoromethyl)phenyl]-4-methylpentanoic acid.
What is the SMILES notation for (2R)-2-[3-(2,1,3-benzothiadiazol-5-yl)-5-(2,2,2-trifluoroethoxy)-4-(trifluoromethyl)phenyl]-4-methylpentanoic acid?
The canonical SMILES for (2R)-2-[3-(2,1,3-benzothiadiazol-5-yl)-5-(2,2,2-trifluoroethoxy)-4-(trifluoromethyl)phenyl]-4-methylpentanoic acid is CC(C)C[C@@H](C(=O)O)c1cc(OCC(F)(F)F)c(C(F)(F)F)c(-c2ccc3nsnc3c2)c1.
What is the InChIKey of (2R)-2-[3-(2,1,3-benzothiadiazol-5-yl)-5-(2,2,2-trifluoroethoxy)-4-(trifluoromethyl)phenyl]-4-methylpentanoic acid?
The InChIKey is PYBIYXGDDHEZTN-CQSZACIVSA-N. The full InChI is InChI=1S/C21H18F6N2O3S/c1-10(2)5-14(19(30)31)12-6-13(11-3-4-15-16(7-11)29-33-28-15)18(21(25,26)27)17(8-12)32-9-20(22,23)24/h3-4,6-8,10,14H,5,9H2,1-2H3,(H,30,31)/t14-/m1/s1.
What are the key properties of (2R)-2-[3-(2,1,3-benzothiadiazol-5-yl)-5-(2,2,2-trifluoroethoxy)-4-(trifluoromethyl)phenyl]-4-methylpentanoic acid?
(2R)-2-[3-(2,1,3-benzothiadiazol-5-yl)-5-(2,2,2-trifluoroethoxy)-4-(trifluoromethyl)phenyl]-4-methylpentanoic acid has a molecular weight of 492.44 g/mol, XLogP of 6.53, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[3-(2,1,3-benzothiadiazol-5-yl)-5-(2,2,2-trifluoroethoxy)-4-(trifluoromethyl)phenyl]-4-methylpentanoic acid is sourced from PubChem (CID 87564387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).