(3R)-4-[methyl-[4-[3-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]amino]-3-(oxan-4-ylmethyl)-4-oxobutanoic acid

C21H23F3N2O5S — CID 53253024

IUPAC(3R)-4-[methyl-[4-[3-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]amino]-3-(oxan-4-ylmethyl)-4-oxobutanoic acid
SMILESCN(C(=O)[C@@H](CC(=O)O)CC1CCOCC1)c1nc(-c2cccc(OC(F)(F)F)c2)cs1
InChIInChI=1S/C21H23F3N2O5S/c1-26(19(29)15(11-18(27)28)9-13-5-7-30-8-6-13)20-25-17(12-32-20)14-3-2-4-16(10-14)31-21(22,23)24/h2-4,10,12-13,15H,5-9,11H2,1H3,(H,27,28)/t15-/m1/s1
InChIKeyJPEFQWRUTXUZQJ-OAHLLOKOSA-N
MW472.49 g/mol
LogP4.58
Rot. Bonds8

About (3R)-4-[methyl-[4-[3-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]amino]-3-(oxan-4-ylmethyl)-4-oxobutanoic acid

(3R)-4-[methyl-[4-[3-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]amino]-3-(oxan-4-ylmethyl)-4-oxobutanoic acid (PubChem CID 53253024) has the molecular formula C21H23F3N2O5S and a molecular weight of 472.49 g/mol. Its IUPAC name is (3R)-4-[methyl-[4-[3-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]amino]-3-(oxan-4-ylmethyl)-4-oxobutanoic acid.

Molecular Properties

Compound Name(3R)-4-[methyl-[4-[3-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]amino]-3-(oxan-4-ylmethyl)-4-oxobutanoic acid
PubChem CID53253024
Molecular FormulaC21H23F3N2O5S
Molecular Weight472.49 g/mol
Exact Mass472.13
IUPAC Name(3R)-4-[methyl-[4-[3-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]amino]-3-(oxan-4-ylmethyl)-4-oxobutanoic acid
SMILESCN(C(=O)[C@@H](CC(=O)O)CC1CCOCC1)c1nc(-c2cccc(OC(F)(F)F)c2)cs1
InChIInChI=1S/C21H23F3N2O5S/c1-26(19(29)15(11-18(27)28)9-13-5-7-30-8-6-13)20-25-17(12-32-20)14-3-2-4-16(10-14)31-21(22,23)24/h2-4,10,12-13,15H,5-9,11H2,1H3,(H,27,28)/t15-/m1/s1
InChIKeyJPEFQWRUTXUZQJ-OAHLLOKOSA-N
XLogP4.58
TPSA88.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.49
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3R)-4-[methyl-[4-[3-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]amino]-3-(oxan-4-ylmethyl)-4-oxobutanoic acid?
The IUPAC name of (3R)-4-[methyl-[4-[3-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]amino]-3-(oxan-4-ylmethyl)-4-oxobutanoic acid (CID 53253024) is (3R)-4-[methyl-[4-[3-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]amino]-3-(oxan-4-ylmethyl)-4-oxobutanoic acid.
What is the SMILES notation for (3R)-4-[methyl-[4-[3-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]amino]-3-(oxan-4-ylmethyl)-4-oxobutanoic acid?
The canonical SMILES for (3R)-4-[methyl-[4-[3-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]amino]-3-(oxan-4-ylmethyl)-4-oxobutanoic acid is CN(C(=O)[C@@H](CC(=O)O)CC1CCOCC1)c1nc(-c2cccc(OC(F)(F)F)c2)cs1.
What is the InChIKey of (3R)-4-[methyl-[4-[3-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]amino]-3-(oxan-4-ylmethyl)-4-oxobutanoic acid?
The InChIKey is JPEFQWRUTXUZQJ-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H23F3N2O5S/c1-26(19(29)15(11-18(27)28)9-13-5-7-30-8-6-13)20-25-17(12-32-20)14-3-2-4-16(10-14)31-21(22,23)24/h2-4,10,12-13,15H,5-9,11H2,1H3,(H,27,28)/t15-/m1/s1.
What are the key properties of (3R)-4-[methyl-[4-[3-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]amino]-3-(oxan-4-ylmethyl)-4-oxobutanoic acid?
(3R)-4-[methyl-[4-[3-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]amino]-3-(oxan-4-ylmethyl)-4-oxobutanoic acid has a molecular weight of 472.49 g/mol, XLogP of 4.58, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-[methyl-[4-[3-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]amino]-3-(oxan-4-ylmethyl)-4-oxobutanoic acid is sourced from PubChem (CID 53253024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).