(3S)-3-(1-methylimidazol-2-yl)-3-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]propanoic acid

C25H22F3N3O3S — CID 15603946

IUPAC(3S)-3-(1-methylimidazol-2-yl)-3-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]propanoic acid
SMILESCc1nc(-c2ccc(C(F)(F)F)cc2)sc1COc1ccc([C@H](CC(=O)O)c2nccn2C)cc1
InChIInChI=1S/C25H22F3N3O3S/c1-15-21(35-24(30-15)17-3-7-18(8-4-17)25(26,27)28)14-34-19-9-5-16(6-10-19)20(13-22(32)33)23-29-11-12-31(23)2/h3-12,20H,13-14H2,1-2H3,(H,32,33)/t20-/m0/s1
InChIKeyYQUGGIHTWWLTGE-FQEVSTJZSA-N
MW501.53 g/mol
LogP6.06
Rot. Bonds8

About (3S)-3-(1-methylimidazol-2-yl)-3-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]propanoic acid

(3S)-3-(1-methylimidazol-2-yl)-3-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]propanoic acid (PubChem CID 15603946) has the molecular formula C25H22F3N3O3S and a molecular weight of 501.53 g/mol. Its IUPAC name is (3S)-3-(1-methylimidazol-2-yl)-3-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name(3S)-3-(1-methylimidazol-2-yl)-3-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]propanoic acid
PubChem CID15603946
Molecular FormulaC25H22F3N3O3S
Molecular Weight501.53 g/mol
Exact Mass501.13
IUPAC Name(3S)-3-(1-methylimidazol-2-yl)-3-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]propanoic acid
SMILESCc1nc(-c2ccc(C(F)(F)F)cc2)sc1COc1ccc([C@H](CC(=O)O)c2nccn2C)cc1
InChIInChI=1S/C25H22F3N3O3S/c1-15-21(35-24(30-15)17-3-7-18(8-4-17)25(26,27)28)14-34-19-9-5-16(6-10-19)20(13-22(32)33)23-29-11-12-31(23)2/h3-12,20H,13-14H2,1-2H3,(H,32,33)/t20-/m0/s1
InChIKeyYQUGGIHTWWLTGE-FQEVSTJZSA-N
XLogP6.06
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.53
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-(1-methylimidazol-2-yl)-3-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]propanoic acid?
The IUPAC name of (3S)-3-(1-methylimidazol-2-yl)-3-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]propanoic acid (CID 15603946) is (3S)-3-(1-methylimidazol-2-yl)-3-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]propanoic acid.
What is the SMILES notation for (3S)-3-(1-methylimidazol-2-yl)-3-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]propanoic acid?
The canonical SMILES for (3S)-3-(1-methylimidazol-2-yl)-3-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]propanoic acid is Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1COc1ccc([C@H](CC(=O)O)c2nccn2C)cc1.
What is the InChIKey of (3S)-3-(1-methylimidazol-2-yl)-3-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]propanoic acid?
The InChIKey is YQUGGIHTWWLTGE-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H22F3N3O3S/c1-15-21(35-24(30-15)17-3-7-18(8-4-17)25(26,27)28)14-34-19-9-5-16(6-10-19)20(13-22(32)33)23-29-11-12-31(23)2/h3-12,20H,13-14H2,1-2H3,(H,32,33)/t20-/m0/s1.
What are the key properties of (3S)-3-(1-methylimidazol-2-yl)-3-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]propanoic acid?
(3S)-3-(1-methylimidazol-2-yl)-3-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]propanoic acid has a molecular weight of 501.53 g/mol, XLogP of 6.06, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(1-methylimidazol-2-yl)-3-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]propanoic acid is sourced from PubChem (CID 15603946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).