3-ethyl-5-[3-[(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidin-2-yl]-3-oxopropyl]-1-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-dione

C28H25F4N3O6S — CID 149207388

IUPAC3-ethyl-5-[3-[(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidin-2-yl]-3-oxopropyl]-1-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-dione
SMILESCCn1c(=O)c(CCC(=O)[C@@H]2CCCN2S(=O)(=O)c2cc3cc(F)ccc3o2)cn(-c2ccc(C(F)(F)F)cc2)c1=O
InChIInChI=1S/C28H25F4N3O6S/c1-2-33-26(37)17(16-34(27(33)38)21-9-6-19(7-10-21)28(30,31)32)5-11-23(36)22-4-3-13-35(22)42(39,40)25-15-18-14-20(29)8-12-24(18)41-25/h6-10,12,14-16,22H,2-5,11,13H2,1H3/t22-/m0/s1
InChIKeyXFWQZJKZBSNFEB-QFIPXVFZSA-N
MW607.58 g/mol
LogP4.28
Rot. Bonds8

About 3-ethyl-5-[3-[(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidin-2-yl]-3-oxopropyl]-1-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-dione

3-ethyl-5-[3-[(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidin-2-yl]-3-oxopropyl]-1-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-dione (PubChem CID 149207388) has the molecular formula C28H25F4N3O6S and a molecular weight of 607.58 g/mol. Its IUPAC name is 3-ethyl-5-[3-[(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidin-2-yl]-3-oxopropyl]-1-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-ethyl-5-[3-[(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidin-2-yl]-3-oxopropyl]-1-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-dione
PubChem CID149207388
Molecular FormulaC28H25F4N3O6S
Molecular Weight607.58 g/mol
Exact Mass607.14
IUPAC Name3-ethyl-5-[3-[(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidin-2-yl]-3-oxopropyl]-1-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-dione
SMILESCCn1c(=O)c(CCC(=O)[C@@H]2CCCN2S(=O)(=O)c2cc3cc(F)ccc3o2)cn(-c2ccc(C(F)(F)F)cc2)c1=O
InChIInChI=1S/C28H25F4N3O6S/c1-2-33-26(37)17(16-34(27(33)38)21-9-6-19(7-10-21)28(30,31)32)5-11-23(36)22-4-3-13-35(22)42(39,40)25-15-18-14-20(29)8-12-24(18)41-25/h6-10,12,14-16,22H,2-5,11,13H2,1H3/t22-/m0/s1
InChIKeyXFWQZJKZBSNFEB-QFIPXVFZSA-N
XLogP4.28
TPSA111.59 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500607.58
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 3-ethyl-5-[3-[(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidin-2-yl]-3-oxopropyl]-1-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-5-[3-[(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidin-2-yl]-3-oxopropyl]-1-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-dione?
The IUPAC name of 3-ethyl-5-[3-[(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidin-2-yl]-3-oxopropyl]-1-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-dione (CID 149207388) is 3-ethyl-5-[3-[(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidin-2-yl]-3-oxopropyl]-1-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-dione.
What is the SMILES notation for 3-ethyl-5-[3-[(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidin-2-yl]-3-oxopropyl]-1-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-dione?
The canonical SMILES for 3-ethyl-5-[3-[(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidin-2-yl]-3-oxopropyl]-1-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-dione is CCn1c(=O)c(CCC(=O)[C@@H]2CCCN2S(=O)(=O)c2cc3cc(F)ccc3o2)cn(-c2ccc(C(F)(F)F)cc2)c1=O.
What is the InChIKey of 3-ethyl-5-[3-[(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidin-2-yl]-3-oxopropyl]-1-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-dione?
The InChIKey is XFWQZJKZBSNFEB-QFIPXVFZSA-N. The full InChI is InChI=1S/C28H25F4N3O6S/c1-2-33-26(37)17(16-34(27(33)38)21-9-6-19(7-10-21)28(30,31)32)5-11-23(36)22-4-3-13-35(22)42(39,40)25-15-18-14-20(29)8-12-24(18)41-25/h6-10,12,14-16,22H,2-5,11,13H2,1H3/t22-/m0/s1.
What are the key properties of 3-ethyl-5-[3-[(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidin-2-yl]-3-oxopropyl]-1-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-dione?
3-ethyl-5-[3-[(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidin-2-yl]-3-oxopropyl]-1-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-dione has a molecular weight of 607.58 g/mol, XLogP of 4.28, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-5-[3-[(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidin-2-yl]-3-oxopropyl]-1-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-dione is sourced from PubChem (CID 149207388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).