6-benzyl-8-methyl-2-[(3S)-3-[2-(trifluoromethyl)phenoxy]pyrrolidine-1-carbonyl]-[1,3]thiazolo[3,2-c]pyrimidine-5,7-dione

C26H22F3N3O4S — CID 90667107

IUPAC6-benzyl-8-methyl-2-[(3S)-3-[2-(trifluoromethyl)phenoxy]pyrrolidine-1-carbonyl]-[1,3]thiazolo[3,2-c]pyrimidine-5,7-dione
SMILESCc1c(=O)n(Cc2ccccc2)c(=O)n2cc(C(=O)N3CC[C@H](Oc4ccccc4C(F)(F)F)C3)sc12
InChIInChI=1S/C26H22F3N3O4S/c1-16-22(33)31(13-17-7-3-2-4-8-17)25(35)32-15-21(37-24(16)32)23(34)30-12-11-18(14-30)36-20-10-6-5-9-19(20)26(27,28)29/h2-10,15,18H,11-14H2,1H3/t18-/m0/s1
InChIKeyBDMMXSHQKHUFKQ-SFHVURJKSA-N
MW529.54 g/mol
LogP4.19
Rot. Bonds5

About 6-benzyl-8-methyl-2-[(3S)-3-[2-(trifluoromethyl)phenoxy]pyrrolidine-1-carbonyl]-[1,3]thiazolo[3,2-c]pyrimidine-5,7-dione

6-benzyl-8-methyl-2-[(3S)-3-[2-(trifluoromethyl)phenoxy]pyrrolidine-1-carbonyl]-[1,3]thiazolo[3,2-c]pyrimidine-5,7-dione (PubChem CID 90667107) has the molecular formula C26H22F3N3O4S and a molecular weight of 529.54 g/mol. Its IUPAC name is 6-benzyl-8-methyl-2-[(3S)-3-[2-(trifluoromethyl)phenoxy]pyrrolidine-1-carbonyl]-[1,3]thiazolo[3,2-c]pyrimidine-5,7-dione.

Molecular Properties

Compound Name6-benzyl-8-methyl-2-[(3S)-3-[2-(trifluoromethyl)phenoxy]pyrrolidine-1-carbonyl]-[1,3]thiazolo[3,2-c]pyrimidine-5,7-dione
PubChem CID90667107
Molecular FormulaC26H22F3N3O4S
Molecular Weight529.54 g/mol
Exact Mass529.13
IUPAC Name6-benzyl-8-methyl-2-[(3S)-3-[2-(trifluoromethyl)phenoxy]pyrrolidine-1-carbonyl]-[1,3]thiazolo[3,2-c]pyrimidine-5,7-dione
SMILESCc1c(=O)n(Cc2ccccc2)c(=O)n2cc(C(=O)N3CC[C@H](Oc4ccccc4C(F)(F)F)C3)sc12
InChIInChI=1S/C26H22F3N3O4S/c1-16-22(33)31(13-17-7-3-2-4-8-17)25(35)32-15-21(37-24(16)32)23(34)30-12-11-18(14-30)36-20-10-6-5-9-19(20)26(27,28)29/h2-10,15,18H,11-14H2,1H3/t18-/m0/s1
InChIKeyBDMMXSHQKHUFKQ-SFHVURJKSA-N
XLogP4.19
TPSA73.02 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.54
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-benzyl-8-methyl-2-[(3S)-3-[2-(trifluoromethyl)phenoxy]pyrrolidine-1-carbonyl]-[1,3]thiazolo[3,2-c]pyrimidine-5,7-dione?
The IUPAC name of 6-benzyl-8-methyl-2-[(3S)-3-[2-(trifluoromethyl)phenoxy]pyrrolidine-1-carbonyl]-[1,3]thiazolo[3,2-c]pyrimidine-5,7-dione (CID 90667107) is 6-benzyl-8-methyl-2-[(3S)-3-[2-(trifluoromethyl)phenoxy]pyrrolidine-1-carbonyl]-[1,3]thiazolo[3,2-c]pyrimidine-5,7-dione.
What is the SMILES notation for 6-benzyl-8-methyl-2-[(3S)-3-[2-(trifluoromethyl)phenoxy]pyrrolidine-1-carbonyl]-[1,3]thiazolo[3,2-c]pyrimidine-5,7-dione?
The canonical SMILES for 6-benzyl-8-methyl-2-[(3S)-3-[2-(trifluoromethyl)phenoxy]pyrrolidine-1-carbonyl]-[1,3]thiazolo[3,2-c]pyrimidine-5,7-dione is Cc1c(=O)n(Cc2ccccc2)c(=O)n2cc(C(=O)N3CC[C@H](Oc4ccccc4C(F)(F)F)C3)sc12.
What is the InChIKey of 6-benzyl-8-methyl-2-[(3S)-3-[2-(trifluoromethyl)phenoxy]pyrrolidine-1-carbonyl]-[1,3]thiazolo[3,2-c]pyrimidine-5,7-dione?
The InChIKey is BDMMXSHQKHUFKQ-SFHVURJKSA-N. The full InChI is InChI=1S/C26H22F3N3O4S/c1-16-22(33)31(13-17-7-3-2-4-8-17)25(35)32-15-21(37-24(16)32)23(34)30-12-11-18(14-30)36-20-10-6-5-9-19(20)26(27,28)29/h2-10,15,18H,11-14H2,1H3/t18-/m0/s1.
What are the key properties of 6-benzyl-8-methyl-2-[(3S)-3-[2-(trifluoromethyl)phenoxy]pyrrolidine-1-carbonyl]-[1,3]thiazolo[3,2-c]pyrimidine-5,7-dione?
6-benzyl-8-methyl-2-[(3S)-3-[2-(trifluoromethyl)phenoxy]pyrrolidine-1-carbonyl]-[1,3]thiazolo[3,2-c]pyrimidine-5,7-dione has a molecular weight of 529.54 g/mol, XLogP of 4.19, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzyl-8-methyl-2-[(3S)-3-[2-(trifluoromethyl)phenoxy]pyrrolidine-1-carbonyl]-[1,3]thiazolo[3,2-c]pyrimidine-5,7-dione is sourced from PubChem (CID 90667107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).