6-[2-fluoroethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-N-methyl-5-[3-(3,3,4,4-tetrafluoropyrrolidine-1-carbonyl)phenyl]-1-benzofuran-3-carboxamide

C30H25F6N3O5S — CID 122503988

IUPAC6-[2-fluoroethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-N-methyl-5-[3-(3,3,4,4-tetrafluoropyrrolidine-1-carbonyl)phenyl]-1-benzofuran-3-carboxamide
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(CCF)S(C)(=O)=O)c(-c3cccc(C(=O)N4CC(F)(F)C(F)(F)C4)c3)cc12
InChIInChI=1S/C30H25F6N3O5S/c1-37-27(40)25-22-13-21(18-4-3-5-19(12-18)28(41)38-15-29(33,34)30(35,36)16-38)23(39(11-10-31)45(2,42)43)14-24(22)44-26(25)17-6-8-20(32)9-7-17/h3-9,12-14H,10-11,15-16H2,1-2H3,(H,37,40)
InChIKeySMHZYHICCFCZPD-UHFFFAOYSA-N
MW653.60 g/mol
LogP5.73
Rot. Bonds8

About 6-[2-fluoroethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-N-methyl-5-[3-(3,3,4,4-tetrafluoropyrrolidine-1-carbonyl)phenyl]-1-benzofuran-3-carboxamide

6-[2-fluoroethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-N-methyl-5-[3-(3,3,4,4-tetrafluoropyrrolidine-1-carbonyl)phenyl]-1-benzofuran-3-carboxamide (PubChem CID 122503988) has the molecular formula C30H25F6N3O5S and a molecular weight of 653.60 g/mol. Its IUPAC name is 6-[2-fluoroethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-N-methyl-5-[3-(3,3,4,4-tetrafluoropyrrolidine-1-carbonyl)phenyl]-1-benzofuran-3-carboxamide.

Molecular Properties

Compound Name6-[2-fluoroethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-N-methyl-5-[3-(3,3,4,4-tetrafluoropyrrolidine-1-carbonyl)phenyl]-1-benzofuran-3-carboxamide
PubChem CID122503988
Molecular FormulaC30H25F6N3O5S
Molecular Weight653.60 g/mol
Exact Mass653.14
IUPAC Name6-[2-fluoroethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-N-methyl-5-[3-(3,3,4,4-tetrafluoropyrrolidine-1-carbonyl)phenyl]-1-benzofuran-3-carboxamide
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(CCF)S(C)(=O)=O)c(-c3cccc(C(=O)N4CC(F)(F)C(F)(F)C4)c3)cc12
InChIInChI=1S/C30H25F6N3O5S/c1-37-27(40)25-22-13-21(18-4-3-5-19(12-18)28(41)38-15-29(33,34)30(35,36)16-38)23(39(11-10-31)45(2,42)43)14-24(22)44-26(25)17-6-8-20(32)9-7-17/h3-9,12-14H,10-11,15-16H2,1-2H3,(H,37,40)
InChIKeySMHZYHICCFCZPD-UHFFFAOYSA-N
XLogP5.73
TPSA99.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.60
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

CID 11561383
CID 11561383
CID 53354790
CID 53354790
CID 71494937
CID 71494937
CID 71263604
CID 71263604
CID 69671488
CID 69671488
CID 71263635
CID 71263635
CID 86763528
CID 86763528
CID 86763529
CID 86763529
CID 86763887
CID 86763887
CID 87055066
CID 87055066
CID 87055148
CID 87055148
CID 87055231
CID 87055231

Frequently Asked Questions

What is the IUPAC name of 6-[2-fluoroethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-N-methyl-5-[3-(3,3,4,4-tetrafluoropyrrolidine-1-carbonyl)phenyl]-1-benzofuran-3-carboxamide?
The IUPAC name of 6-[2-fluoroethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-N-methyl-5-[3-(3,3,4,4-tetrafluoropyrrolidine-1-carbonyl)phenyl]-1-benzofuran-3-carboxamide (CID 122503988) is 6-[2-fluoroethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-N-methyl-5-[3-(3,3,4,4-tetrafluoropyrrolidine-1-carbonyl)phenyl]-1-benzofuran-3-carboxamide.
What is the SMILES notation for 6-[2-fluoroethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-N-methyl-5-[3-(3,3,4,4-tetrafluoropyrrolidine-1-carbonyl)phenyl]-1-benzofuran-3-carboxamide?
The canonical SMILES for 6-[2-fluoroethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-N-methyl-5-[3-(3,3,4,4-tetrafluoropyrrolidine-1-carbonyl)phenyl]-1-benzofuran-3-carboxamide is CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(CCF)S(C)(=O)=O)c(-c3cccc(C(=O)N4CC(F)(F)C(F)(F)C4)c3)cc12.
What is the InChIKey of 6-[2-fluoroethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-N-methyl-5-[3-(3,3,4,4-tetrafluoropyrrolidine-1-carbonyl)phenyl]-1-benzofuran-3-carboxamide?
The InChIKey is SMHZYHICCFCZPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25F6N3O5S/c1-37-27(40)25-22-13-21(18-4-3-5-19(12-18)28(41)38-15-29(33,34)30(35,36)16-38)23(39(11-10-31)45(2,42)43)14-24(22)44-26(25)17-6-8-20(32)9-7-17/h3-9,12-14H,10-11,15-16H2,1-2H3,(H,37,40).
What are the key properties of 6-[2-fluoroethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-N-methyl-5-[3-(3,3,4,4-tetrafluoropyrrolidine-1-carbonyl)phenyl]-1-benzofuran-3-carboxamide?
6-[2-fluoroethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-N-methyl-5-[3-(3,3,4,4-tetrafluoropyrrolidine-1-carbonyl)phenyl]-1-benzofuran-3-carboxamide has a molecular weight of 653.60 g/mol, XLogP of 5.73, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-fluoroethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-N-methyl-5-[3-(3,3,4,4-tetrafluoropyrrolidine-1-carbonyl)phenyl]-1-benzofuran-3-carboxamide is sourced from PubChem (CID 122503988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).