2-[[4-[cyclopropyl-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-2-methylphenyl]methyl]butanoic acid

C27H28F3NO3S — CID 22647587

IUPAC2-[[4-[cyclopropyl-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-2-methylphenyl]methyl]butanoic acid
SMILESCCC(Cc1ccc(OC(c2sc(-c3ccc(C(F)(F)F)cc3)nc2C)C2CC2)cc1C)C(=O)O
InChIInChI=1S/C27H28F3NO3S/c1-4-17(26(32)33)14-20-9-12-22(13-15(20)2)34-23(18-5-6-18)24-16(3)31-25(35-24)19-7-10-21(11-8-19)27(28,29)30/h7-13,17-18,23H,4-6,14H2,1-3H3,(H,32,33)
InChIKeyDSOBEFZGPISYQH-UHFFFAOYSA-N
MW503.59 g/mol
LogP7.63
Rot. Bonds9

About 2-[[4-[cyclopropyl-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-2-methylphenyl]methyl]butanoic acid

2-[[4-[cyclopropyl-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-2-methylphenyl]methyl]butanoic acid (PubChem CID 22647587) has the molecular formula C27H28F3NO3S and a molecular weight of 503.59 g/mol. Its IUPAC name is 2-[[4-[cyclopropyl-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-2-methylphenyl]methyl]butanoic acid.

Molecular Properties

Compound Name2-[[4-[cyclopropyl-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-2-methylphenyl]methyl]butanoic acid
PubChem CID22647587
Molecular FormulaC27H28F3NO3S
Molecular Weight503.59 g/mol
Exact Mass503.17
IUPAC Name2-[[4-[cyclopropyl-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-2-methylphenyl]methyl]butanoic acid
SMILESCCC(Cc1ccc(OC(c2sc(-c3ccc(C(F)(F)F)cc3)nc2C)C2CC2)cc1C)C(=O)O
InChIInChI=1S/C27H28F3NO3S/c1-4-17(26(32)33)14-20-9-12-22(13-15(20)2)34-23(18-5-6-18)24-16(3)31-25(35-24)19-7-10-21(11-8-19)27(28,29)30/h7-13,17-18,23H,4-6,14H2,1-3H3,(H,32,33)
InChIKeyDSOBEFZGPISYQH-UHFFFAOYSA-N
XLogP7.63
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.59
LogP ≤ 57.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[cyclopropyl-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-2-methylphenyl]methyl]butanoic acid?
The IUPAC name of 2-[[4-[cyclopropyl-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-2-methylphenyl]methyl]butanoic acid (CID 22647587) is 2-[[4-[cyclopropyl-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-2-methylphenyl]methyl]butanoic acid.
What is the SMILES notation for 2-[[4-[cyclopropyl-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-2-methylphenyl]methyl]butanoic acid?
The canonical SMILES for 2-[[4-[cyclopropyl-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-2-methylphenyl]methyl]butanoic acid is CCC(Cc1ccc(OC(c2sc(-c3ccc(C(F)(F)F)cc3)nc2C)C2CC2)cc1C)C(=O)O.
What is the InChIKey of 2-[[4-[cyclopropyl-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-2-methylphenyl]methyl]butanoic acid?
The InChIKey is DSOBEFZGPISYQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F3NO3S/c1-4-17(26(32)33)14-20-9-12-22(13-15(20)2)34-23(18-5-6-18)24-16(3)31-25(35-24)19-7-10-21(11-8-19)27(28,29)30/h7-13,17-18,23H,4-6,14H2,1-3H3,(H,32,33).
What are the key properties of 2-[[4-[cyclopropyl-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-2-methylphenyl]methyl]butanoic acid?
2-[[4-[cyclopropyl-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-2-methylphenyl]methyl]butanoic acid has a molecular weight of 503.59 g/mol, XLogP of 7.63, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[cyclopropyl-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-2-methylphenyl]methyl]butanoic acid is sourced from PubChem (CID 22647587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).