4-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbonyl]-N-methyl-1,1-dioxothiane-4-carboxamide

C27H26F8N2O6S2 — CID 118207940

IUPAC4-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbonyl]-N-methyl-1,1-dioxothiane-4-carboxamide
SMILESCNC(=O)C1(C(=O)N2CC[C@](c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3)(S(=O)(=O)c3ccc(F)cc3)C2)CCS(=O)(=O)CC1
InChIInChI=1S/C27H26F8N2O6S2/c1-36-21(38)23(11-14-44(40,41)15-12-23)22(39)37-13-10-24(16-37,45(42,43)20-8-6-19(28)7-9-20)17-2-4-18(5-3-17)25(29,26(30,31)32)27(33,34)35/h2-9H,10-16H2,1H3,(H,36,38)/t24-/m0/s1
InChIKeyFIGBADDMTJYQOJ-DEOSSOPVSA-N
MW690.63 g/mol
LogP3.96
Rot. Bonds6

About 4-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbonyl]-N-methyl-1,1-dioxothiane-4-carboxamide

4-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbonyl]-N-methyl-1,1-dioxothiane-4-carboxamide (PubChem CID 118207940) has the molecular formula C27H26F8N2O6S2 and a molecular weight of 690.63 g/mol. Its IUPAC name is 4-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbonyl]-N-methyl-1,1-dioxothiane-4-carboxamide.

Molecular Properties

Compound Name4-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbonyl]-N-methyl-1,1-dioxothiane-4-carboxamide
PubChem CID118207940
Molecular FormulaC27H26F8N2O6S2
Molecular Weight690.63 g/mol
Exact Mass690.11
IUPAC Name4-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbonyl]-N-methyl-1,1-dioxothiane-4-carboxamide
SMILESCNC(=O)C1(C(=O)N2CC[C@](c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3)(S(=O)(=O)c3ccc(F)cc3)C2)CCS(=O)(=O)CC1
InChIInChI=1S/C27H26F8N2O6S2/c1-36-21(38)23(11-14-44(40,41)15-12-23)22(39)37-13-10-24(16-37,45(42,43)20-8-6-19(28)7-9-20)17-2-4-18(5-3-17)25(29,26(30,31)32)27(33,34)35/h2-9H,10-16H2,1H3,(H,36,38)/t24-/m0/s1
InChIKeyFIGBADDMTJYQOJ-DEOSSOPVSA-N
XLogP3.96
TPSA117.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500690.63
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbonyl]-N-methyl-1,1-dioxothiane-4-carboxamide?
The IUPAC name of 4-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbonyl]-N-methyl-1,1-dioxothiane-4-carboxamide (CID 118207940) is 4-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbonyl]-N-methyl-1,1-dioxothiane-4-carboxamide.
What is the SMILES notation for 4-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbonyl]-N-methyl-1,1-dioxothiane-4-carboxamide?
The canonical SMILES for 4-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbonyl]-N-methyl-1,1-dioxothiane-4-carboxamide is CNC(=O)C1(C(=O)N2CC[C@](c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3)(S(=O)(=O)c3ccc(F)cc3)C2)CCS(=O)(=O)CC1.
What is the InChIKey of 4-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbonyl]-N-methyl-1,1-dioxothiane-4-carboxamide?
The InChIKey is FIGBADDMTJYQOJ-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H26F8N2O6S2/c1-36-21(38)23(11-14-44(40,41)15-12-23)22(39)37-13-10-24(16-37,45(42,43)20-8-6-19(28)7-9-20)17-2-4-18(5-3-17)25(29,26(30,31)32)27(33,34)35/h2-9H,10-16H2,1H3,(H,36,38)/t24-/m0/s1.
What are the key properties of 4-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbonyl]-N-methyl-1,1-dioxothiane-4-carboxamide?
4-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbonyl]-N-methyl-1,1-dioxothiane-4-carboxamide has a molecular weight of 690.63 g/mol, XLogP of 3.96, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbonyl]-N-methyl-1,1-dioxothiane-4-carboxamide is sourced from PubChem (CID 118207940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).