2-[(1S)-5-[3-[2-propyl-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]phenoxy]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid

C27H28F3NO4S — CID 10075336

IUPAC2-[(1S)-5-[3-[2-propyl-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]phenoxy]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid
SMILESCCCc1cc(-c2nc(C(F)(F)F)cs2)ccc1OCCCOc1ccc2c(c1)CC[C@H]2CC(=O)O
InChIInChI=1S/C27H28F3NO4S/c1-2-4-19-13-20(26-31-24(16-36-26)27(28,29)30)7-10-23(19)35-12-3-11-34-21-8-9-22-17(14-21)5-6-18(22)15-25(32)33/h7-10,13-14,16,18H,2-6,11-12,15H2,1H3,(H,32,33)/t18-/m0/s1
InChIKeyHEGJINSQHTYDEX-SFHVURJKSA-N
MW519.59 g/mol
LogP7.13
Rot. Bonds11

About 2-[(1S)-5-[3-[2-propyl-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]phenoxy]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid

2-[(1S)-5-[3-[2-propyl-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]phenoxy]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid (PubChem CID 10075336) has the molecular formula C27H28F3NO4S and a molecular weight of 519.59 g/mol. Its IUPAC name is 2-[(1S)-5-[3-[2-propyl-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]phenoxy]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(1S)-5-[3-[2-propyl-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]phenoxy]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid
PubChem CID10075336
Molecular FormulaC27H28F3NO4S
Molecular Weight519.59 g/mol
Exact Mass519.17
IUPAC Name2-[(1S)-5-[3-[2-propyl-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]phenoxy]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid
SMILESCCCc1cc(-c2nc(C(F)(F)F)cs2)ccc1OCCCOc1ccc2c(c1)CC[C@H]2CC(=O)O
InChIInChI=1S/C27H28F3NO4S/c1-2-4-19-13-20(26-31-24(16-36-26)27(28,29)30)7-10-23(19)35-12-3-11-34-21-8-9-22-17(14-21)5-6-18(22)15-25(32)33/h7-10,13-14,16,18H,2-6,11-12,15H2,1H3,(H,32,33)/t18-/m0/s1
InChIKeyHEGJINSQHTYDEX-SFHVURJKSA-N
XLogP7.13
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.59
LogP ≤ 57.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[(1S)-5-{3-[2-methoxy-4-(1,3-thiazol-2-yl)phenoxy]propoxy}-2,3-dihydro-1H-inden-1-yl]acetic acid
CID 16110483
2-[(1S)-5-{3-[4-(4-ethoxy-1,3-thiazol-2-yl)-2-methoxyphenoxy]propoxy}-2,3-dihydro-1H-inden-1-yl]acetic acid
CID 9982759
2-[(1S)-5-{3-[4-(4,5-dimethyl-1,3-thiazol-2-yl)phenoxy]propoxy}-2,3-dihydro-1H-inden-1-yl]acetic acid
CID 10003213
2-[(1S)-5-{3-[4-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-2-methoxyphenoxy]propoxy}-2,3-dihydro-1H-inden-1-yl]acetic acid
CID 10074505
2-[(1S)-5-{3-[4-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-2-propylphenoxy]propoxy}-2,3-dihydro-1H-inden-1-yl]acetic acid
CID 10074964
2-[4-(3-{[(1S)-1-(carboxymethyl)-2,3-dihydro-1H-inden-5-yl]oxy}propoxy)-3-propylphenyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 10075037
2-[(1S)-5-{3-[4-(4-ethoxy-5-methyl-1,3-thiazol-2-yl)-2-propylphenoxy]propoxy}-2,3-dihydro-1H-inden-1-yl]acetic acid
CID 10075041
2-[(1S)-5-{3-[4-(4-ethyl-1,3-thiazol-2-yl)-2-methoxyphenoxy]propoxy}-2,3-dihydro-1H-inden-1-yl]acetic acid
CID 10254028
2-[(1S)-5-[3-(4-{4H,5H,6H-cyclopenta[d][1,3]thiazol-2-yl}-2-propylphenoxy)propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid
CID 10323352
2-[(1S)-5-(3-{2-methoxy-4-[4-(propan-2-yloxy)-1,3-thiazol-2-yl]phenoxy}propoxy)-2,3-dihydro-1H-inden-1-yl]acetic acid
CID 10323599
2-[(1S)-5-(3-{4-[5-(dimethylcarbamoyl)-4-methyl-1,3-thiazol-2-yl]-2-propylphenoxy}propoxy)-2,3-dihydro-1H-inden-1-yl]acetic acid
CID 10347115
2-[(1S)-5-{3-[2-methoxy-4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)phenoxy]propoxy}-2,3-dihydro-1H-inden-1-yl]acetic acid
CID 10368444

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-5-[3-[2-propyl-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]phenoxy]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid?
The IUPAC name of 2-[(1S)-5-[3-[2-propyl-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]phenoxy]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid (CID 10075336) is 2-[(1S)-5-[3-[2-propyl-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]phenoxy]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid.
What is the SMILES notation for 2-[(1S)-5-[3-[2-propyl-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]phenoxy]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid?
The canonical SMILES for 2-[(1S)-5-[3-[2-propyl-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]phenoxy]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid is CCCc1cc(-c2nc(C(F)(F)F)cs2)ccc1OCCCOc1ccc2c(c1)CC[C@H]2CC(=O)O.
What is the InChIKey of 2-[(1S)-5-[3-[2-propyl-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]phenoxy]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid?
The InChIKey is HEGJINSQHTYDEX-SFHVURJKSA-N. The full InChI is InChI=1S/C27H28F3NO4S/c1-2-4-19-13-20(26-31-24(16-36-26)27(28,29)30)7-10-23(19)35-12-3-11-34-21-8-9-22-17(14-21)5-6-18(22)15-25(32)33/h7-10,13-14,16,18H,2-6,11-12,15H2,1H3,(H,32,33)/t18-/m0/s1.
What are the key properties of 2-[(1S)-5-[3-[2-propyl-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]phenoxy]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid?
2-[(1S)-5-[3-[2-propyl-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]phenoxy]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid has a molecular weight of 519.59 g/mol, XLogP of 7.13, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-5-[3-[2-propyl-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]phenoxy]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid is sourced from PubChem (CID 10075336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).