1-[4-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbonyl]piperazin-1-yl]ethanone

C26H25F8N3O4S — CID 118217608

IUPAC1-[4-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbonyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(C(=O)N2CC[C@](c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3)(S(=O)(=O)c3ccc(F)cc3)C2)CC1
InChIInChI=1S/C26H25F8N3O4S/c1-17(38)35-12-14-36(15-13-35)22(39)37-11-10-23(16-37,42(40,41)21-8-6-20(27)7-9-21)18-2-4-19(5-3-18)24(28,25(29,30)31)26(32,33)34/h2-9H,10-16H2,1H3/t23-/m0/s1
InChIKeyAENFRJUKGBLCPJ-QHCPKHFHSA-N
MW627.55 g/mol
LogP4.77
Rot. Bonds4

About 1-[4-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbonyl]piperazin-1-yl]ethanone

1-[4-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbonyl]piperazin-1-yl]ethanone (PubChem CID 118217608) has the molecular formula C26H25F8N3O4S and a molecular weight of 627.55 g/mol. Its IUPAC name is 1-[4-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbonyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbonyl]piperazin-1-yl]ethanone
PubChem CID118217608
Molecular FormulaC26H25F8N3O4S
Molecular Weight627.55 g/mol
Exact Mass627.14
IUPAC Name1-[4-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbonyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(C(=O)N2CC[C@](c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3)(S(=O)(=O)c3ccc(F)cc3)C2)CC1
InChIInChI=1S/C26H25F8N3O4S/c1-17(38)35-12-14-36(15-13-35)22(39)37-11-10-23(16-37,42(40,41)21-8-6-20(27)7-9-21)18-2-4-19(5-3-18)24(28,25(29,30)31)26(32,33)34/h2-9H,10-16H2,1H3/t23-/m0/s1
InChIKeyAENFRJUKGBLCPJ-QHCPKHFHSA-N
XLogP4.77
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500627.55
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[4-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbonyl]piperazin-1-yl]ethanone 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 1-[4-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbonyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbonyl]piperazin-1-yl]ethanone (CID 118217608) is 1-[4-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbonyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbonyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbonyl]piperazin-1-yl]ethanone is CC(=O)N1CCN(C(=O)N2CC[C@](c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3)(S(=O)(=O)c3ccc(F)cc3)C2)CC1.
What is the InChIKey of 1-[4-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbonyl]piperazin-1-yl]ethanone?
The InChIKey is AENFRJUKGBLCPJ-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H25F8N3O4S/c1-17(38)35-12-14-36(15-13-35)22(39)37-11-10-23(16-37,42(40,41)21-8-6-20(27)7-9-21)18-2-4-19(5-3-18)24(28,25(29,30)31)26(32,33)34/h2-9H,10-16H2,1H3/t23-/m0/s1.
What are the key properties of 1-[4-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbonyl]piperazin-1-yl]ethanone?
1-[4-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbonyl]piperazin-1-yl]ethanone has a molecular weight of 627.55 g/mol, XLogP of 4.77, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbonyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 118217608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).