3-[2-fluoro-4-[[4-[[3-methylbutyl-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]methyl]phenyl]methylamino]phenyl]propanoic acid

C32H33F4N3O2S — CID 12002205

IUPAC3-[2-fluoro-4-[[4-[[3-methylbutyl-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]methyl]phenyl]methylamino]phenyl]propanoic acid
SMILESCC(C)CCN(Cc1ccc(CNc2ccc(CCC(=O)O)c(F)c2)cc1)c1nc(-c2ccc(C(F)(F)F)cc2)cs1
InChIInChI=1S/C32H33F4N3O2S/c1-21(2)15-16-39(31-38-29(20-42-31)25-7-11-26(12-8-25)32(34,35)36)19-23-5-3-22(4-6-23)18-37-27-13-9-24(28(33)17-27)10-14-30(40)41/h3-9,11-13,17,20-21,37H,10,14-16,18-19H2,1-2H3,(H,40,41)
InChIKeyGHYVEVIEZLCMLC-UHFFFAOYSA-N
MW599.69 g/mol
LogP8.65
Rot. Bonds13

About 3-[2-fluoro-4-[[4-[[3-methylbutyl-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]methyl]phenyl]methylamino]phenyl]propanoic acid

3-[2-fluoro-4-[[4-[[3-methylbutyl-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]methyl]phenyl]methylamino]phenyl]propanoic acid (PubChem CID 12002205) has the molecular formula C32H33F4N3O2S and a molecular weight of 599.69 g/mol. Its IUPAC name is 3-[2-fluoro-4-[[4-[[3-methylbutyl-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]methyl]phenyl]methylamino]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[2-fluoro-4-[[4-[[3-methylbutyl-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]methyl]phenyl]methylamino]phenyl]propanoic acid
PubChem CID12002205
Molecular FormulaC32H33F4N3O2S
Molecular Weight599.69 g/mol
Exact Mass599.22
IUPAC Name3-[2-fluoro-4-[[4-[[3-methylbutyl-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]methyl]phenyl]methylamino]phenyl]propanoic acid
SMILESCC(C)CCN(Cc1ccc(CNc2ccc(CCC(=O)O)c(F)c2)cc1)c1nc(-c2ccc(C(F)(F)F)cc2)cs1
InChIInChI=1S/C32H33F4N3O2S/c1-21(2)15-16-39(31-38-29(20-42-31)25-7-11-26(12-8-25)32(34,35)36)19-23-5-3-22(4-6-23)18-37-27-13-9-24(28(33)17-27)10-14-30(40)41/h3-9,11-13,17,20-21,37H,10,14-16,18-19H2,1-2H3,(H,40,41)
InChIKeyGHYVEVIEZLCMLC-UHFFFAOYSA-N
XLogP8.65
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.69
LogP ≤ 58.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-fluoro-4-[[4-[[3-methylbutyl-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]methyl]phenyl]methylamino]phenyl]propanoic acid?
The IUPAC name of 3-[2-fluoro-4-[[4-[[3-methylbutyl-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]methyl]phenyl]methylamino]phenyl]propanoic acid (CID 12002205) is 3-[2-fluoro-4-[[4-[[3-methylbutyl-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]methyl]phenyl]methylamino]phenyl]propanoic acid.
What is the SMILES notation for 3-[2-fluoro-4-[[4-[[3-methylbutyl-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]methyl]phenyl]methylamino]phenyl]propanoic acid?
The canonical SMILES for 3-[2-fluoro-4-[[4-[[3-methylbutyl-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]methyl]phenyl]methylamino]phenyl]propanoic acid is CC(C)CCN(Cc1ccc(CNc2ccc(CCC(=O)O)c(F)c2)cc1)c1nc(-c2ccc(C(F)(F)F)cc2)cs1.
What is the InChIKey of 3-[2-fluoro-4-[[4-[[3-methylbutyl-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]methyl]phenyl]methylamino]phenyl]propanoic acid?
The InChIKey is GHYVEVIEZLCMLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33F4N3O2S/c1-21(2)15-16-39(31-38-29(20-42-31)25-7-11-26(12-8-25)32(34,35)36)19-23-5-3-22(4-6-23)18-37-27-13-9-24(28(33)17-27)10-14-30(40)41/h3-9,11-13,17,20-21,37H,10,14-16,18-19H2,1-2H3,(H,40,41).
What are the key properties of 3-[2-fluoro-4-[[4-[[3-methylbutyl-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]methyl]phenyl]methylamino]phenyl]propanoic acid?
3-[2-fluoro-4-[[4-[[3-methylbutyl-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]methyl]phenyl]methylamino]phenyl]propanoic acid has a molecular weight of 599.69 g/mol, XLogP of 8.65, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-fluoro-4-[[4-[[3-methylbutyl-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]methyl]phenyl]methylamino]phenyl]propanoic acid is sourced from PubChem (CID 12002205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).