3-[3-[(2S)-1-[(4-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidin-2-yl]-3-oxopropyl]-1-propan-2-yl-5-[4-(trifluoromethyl)phenyl]pyridin-2-one

C30H28F4N2O5S — CID 160655112

IUPAC3-[3-[(2S)-1-[(4-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidin-2-yl]-3-oxopropyl]-1-propan-2-yl-5-[4-(trifluoromethyl)phenyl]pyridin-2-one
SMILESCC(C)n1cc(-c2ccc(C(F)(F)F)cc2)cc(CCC(=O)[C@@H]2CCCN2S(=O)(=O)c2cc3c(F)cccc3o2)c1=O
InChIInChI=1S/C30H28F4N2O5S/c1-18(2)35-17-21(19-8-11-22(12-9-19)30(32,33)34)15-20(29(35)38)10-13-26(37)25-6-4-14-36(25)42(39,40)28-16-23-24(31)5-3-7-27(23)41-28/h3,5,7-9,11-12,15-18,25H,4,6,10,13-14H2,1-2H3/t25-/m0/s1
InChIKeyRKYBSWWDENQADN-VWLOTQADSA-N
MW604.62 g/mol
LogP6.36
Rot. Bonds8

About 3-[3-[(2S)-1-[(4-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidin-2-yl]-3-oxopropyl]-1-propan-2-yl-5-[4-(trifluoromethyl)phenyl]pyridin-2-one

3-[3-[(2S)-1-[(4-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidin-2-yl]-3-oxopropyl]-1-propan-2-yl-5-[4-(trifluoromethyl)phenyl]pyridin-2-one (PubChem CID 160655112) has the molecular formula C30H28F4N2O5S and a molecular weight of 604.62 g/mol. Its IUPAC name is 3-[3-[(2S)-1-[(4-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidin-2-yl]-3-oxopropyl]-1-propan-2-yl-5-[4-(trifluoromethyl)phenyl]pyridin-2-one.

Molecular Properties

Compound Name3-[3-[(2S)-1-[(4-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidin-2-yl]-3-oxopropyl]-1-propan-2-yl-5-[4-(trifluoromethyl)phenyl]pyridin-2-one
PubChem CID160655112
Molecular FormulaC30H28F4N2O5S
Molecular Weight604.62 g/mol
Exact Mass604.17
IUPAC Name3-[3-[(2S)-1-[(4-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidin-2-yl]-3-oxopropyl]-1-propan-2-yl-5-[4-(trifluoromethyl)phenyl]pyridin-2-one
SMILESCC(C)n1cc(-c2ccc(C(F)(F)F)cc2)cc(CCC(=O)[C@@H]2CCCN2S(=O)(=O)c2cc3c(F)cccc3o2)c1=O
InChIInChI=1S/C30H28F4N2O5S/c1-18(2)35-17-21(19-8-11-22(12-9-19)30(32,33)34)15-20(29(35)38)10-13-26(37)25-6-4-14-36(25)42(39,40)28-16-23-24(31)5-3-7-27(23)41-28/h3,5,7-9,11-12,15-18,25H,4,6,10,13-14H2,1-2H3/t25-/m0/s1
InChIKeyRKYBSWWDENQADN-VWLOTQADSA-N
XLogP6.36
TPSA89.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.62
LogP ≤ 56.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[(2S)-1-[(4-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidin-2-yl]-3-oxopropyl]-1-propan-2-yl-5-[4-(trifluoromethyl)phenyl]pyridin-2-one?
The IUPAC name of 3-[3-[(2S)-1-[(4-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidin-2-yl]-3-oxopropyl]-1-propan-2-yl-5-[4-(trifluoromethyl)phenyl]pyridin-2-one (CID 160655112) is 3-[3-[(2S)-1-[(4-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidin-2-yl]-3-oxopropyl]-1-propan-2-yl-5-[4-(trifluoromethyl)phenyl]pyridin-2-one.
What is the SMILES notation for 3-[3-[(2S)-1-[(4-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidin-2-yl]-3-oxopropyl]-1-propan-2-yl-5-[4-(trifluoromethyl)phenyl]pyridin-2-one?
The canonical SMILES for 3-[3-[(2S)-1-[(4-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidin-2-yl]-3-oxopropyl]-1-propan-2-yl-5-[4-(trifluoromethyl)phenyl]pyridin-2-one is CC(C)n1cc(-c2ccc(C(F)(F)F)cc2)cc(CCC(=O)[C@@H]2CCCN2S(=O)(=O)c2cc3c(F)cccc3o2)c1=O.
What is the InChIKey of 3-[3-[(2S)-1-[(4-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidin-2-yl]-3-oxopropyl]-1-propan-2-yl-5-[4-(trifluoromethyl)phenyl]pyridin-2-one?
The InChIKey is RKYBSWWDENQADN-VWLOTQADSA-N. The full InChI is InChI=1S/C30H28F4N2O5S/c1-18(2)35-17-21(19-8-11-22(12-9-19)30(32,33)34)15-20(29(35)38)10-13-26(37)25-6-4-14-36(25)42(39,40)28-16-23-24(31)5-3-7-27(23)41-28/h3,5,7-9,11-12,15-18,25H,4,6,10,13-14H2,1-2H3/t25-/m0/s1.
What are the key properties of 3-[3-[(2S)-1-[(4-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidin-2-yl]-3-oxopropyl]-1-propan-2-yl-5-[4-(trifluoromethyl)phenyl]pyridin-2-one?
3-[3-[(2S)-1-[(4-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidin-2-yl]-3-oxopropyl]-1-propan-2-yl-5-[4-(trifluoromethyl)phenyl]pyridin-2-one has a molecular weight of 604.62 g/mol, XLogP of 6.36, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(2S)-1-[(4-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidin-2-yl]-3-oxopropyl]-1-propan-2-yl-5-[4-(trifluoromethyl)phenyl]pyridin-2-one is sourced from PubChem (CID 160655112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).