N-(2-acetamidoethyl)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carboxamide

C24H23F8N3O4S — CID 123803073

IUPACN-(2-acetamidoethyl)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carboxamide
SMILESCC(=O)NCCNC(=O)N1CCC(c2ccc(C(F)(C(F)(F)F)C(F)(F)F)cc2)(S(=O)(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C24H23F8N3O4S/c1-15(36)33-11-12-34-20(37)35-13-10-21(14-35,40(38,39)19-8-6-18(25)7-9-19)16-2-4-17(5-3-16)22(26,23(27,28)29)24(30,31)32/h2-9H,10-14H2,1H3,(H,33,36)(H,34,37)
InChIKeyLEVWWCGYIDBZKI-UHFFFAOYSA-N
MW601.52 g/mol
LogP4.34
Rot. Bonds7

About N-(2-acetamidoethyl)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carboxamide

N-(2-acetamidoethyl)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carboxamide (PubChem CID 123803073) has the molecular formula C24H23F8N3O4S and a molecular weight of 601.52 g/mol. Its IUPAC name is N-(2-acetamidoethyl)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carboxamide.

Molecular Properties

Compound NameN-(2-acetamidoethyl)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carboxamide
PubChem CID123803073
Molecular FormulaC24H23F8N3O4S
Molecular Weight601.52 g/mol
Exact Mass601.13
IUPAC NameN-(2-acetamidoethyl)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carboxamide
SMILESCC(=O)NCCNC(=O)N1CCC(c2ccc(C(F)(C(F)(F)F)C(F)(F)F)cc2)(S(=O)(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C24H23F8N3O4S/c1-15(36)33-11-12-34-20(37)35-13-10-21(14-35,40(38,39)19-8-6-18(25)7-9-19)16-2-4-17(5-3-16)22(26,23(27,28)29)24(30,31)32/h2-9H,10-14H2,1H3,(H,33,36)(H,34,37)
InChIKeyLEVWWCGYIDBZKI-UHFFFAOYSA-N
XLogP4.34
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.52
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-acetamidoethyl)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carboxamide?
The IUPAC name of N-(2-acetamidoethyl)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carboxamide (CID 123803073) is N-(2-acetamidoethyl)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carboxamide.
What is the SMILES notation for N-(2-acetamidoethyl)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carboxamide?
The canonical SMILES for N-(2-acetamidoethyl)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carboxamide is CC(=O)NCCNC(=O)N1CCC(c2ccc(C(F)(C(F)(F)F)C(F)(F)F)cc2)(S(=O)(=O)c2ccc(F)cc2)C1.
What is the InChIKey of N-(2-acetamidoethyl)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carboxamide?
The InChIKey is LEVWWCGYIDBZKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F8N3O4S/c1-15(36)33-11-12-34-20(37)35-13-10-21(14-35,40(38,39)19-8-6-18(25)7-9-19)16-2-4-17(5-3-16)22(26,23(27,28)29)24(30,31)32/h2-9H,10-14H2,1H3,(H,33,36)(H,34,37).
What are the key properties of N-(2-acetamidoethyl)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carboxamide?
N-(2-acetamidoethyl)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carboxamide has a molecular weight of 601.52 g/mol, XLogP of 4.34, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-acetamidoethyl)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 123803073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).