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

C27H27F8N3O4S — CID 118207945

IUPAC1-[4-[(3R)-3-(4-fluoro-3-methylphenyl)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)c(C)c3)C2)CC1
InChIInChI=1S/C27H27F8N3O4S/c1-17-15-21(7-8-22(17)28)43(41,42)24(9-10-38(16-24)23(40)37-13-11-36(12-14-37)18(2)39)19-3-5-20(6-4-19)25(29,26(30,31)32)27(33,34)35/h3-8,15H,9-14,16H2,1-2H3/t24-/m0/s1
InChIKeyHXNZXZJWLAHFPD-DEOSSOPVSA-N
MW641.58 g/mol
LogP5.08
Rot. Bonds4

About 1-[4-[(3R)-3-(4-fluoro-3-methylphenyl)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-fluoro-3-methylphenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbonyl]piperazin-1-yl]ethanone (PubChem CID 118207945) has the molecular formula C27H27F8N3O4S and a molecular weight of 641.58 g/mol. Its IUPAC name is 1-[4-[(3R)-3-(4-fluoro-3-methylphenyl)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-fluoro-3-methylphenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbonyl]piperazin-1-yl]ethanone
PubChem CID118207945
Molecular FormulaC27H27F8N3O4S
Molecular Weight641.58 g/mol
Exact Mass641.16
IUPAC Name1-[4-[(3R)-3-(4-fluoro-3-methylphenyl)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)c(C)c3)C2)CC1
InChIInChI=1S/C27H27F8N3O4S/c1-17-15-21(7-8-22(17)28)43(41,42)24(9-10-38(16-24)23(40)37-13-11-36(12-14-37)18(2)39)19-3-5-20(6-4-19)25(29,26(30,31)32)27(33,34)35/h3-8,15H,9-14,16H2,1-2H3/t24-/m0/s1
InChIKeyHXNZXZJWLAHFPD-DEOSSOPVSA-N
XLogP5.08
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.58
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[4-[(3R)-3-(4-fluoro-3-methylphenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbonyl]piperazin-1-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3R)-3-(4-fluoro-3-methylphenyl)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-fluoro-3-methylphenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbonyl]piperazin-1-yl]ethanone (CID 118207945) is 1-[4-[(3R)-3-(4-fluoro-3-methylphenyl)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-fluoro-3-methylphenyl)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-fluoro-3-methylphenyl)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)c(C)c3)C2)CC1.
What is the InChIKey of 1-[4-[(3R)-3-(4-fluoro-3-methylphenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbonyl]piperazin-1-yl]ethanone?
The InChIKey is HXNZXZJWLAHFPD-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H27F8N3O4S/c1-17-15-21(7-8-22(17)28)43(41,42)24(9-10-38(16-24)23(40)37-13-11-36(12-14-37)18(2)39)19-3-5-20(6-4-19)25(29,26(30,31)32)27(33,34)35/h3-8,15H,9-14,16H2,1-2H3/t24-/m0/s1.
What are the key properties of 1-[4-[(3R)-3-(4-fluoro-3-methylphenyl)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-fluoro-3-methylphenyl)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 641.58 g/mol, XLogP of 5.08, 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-fluoro-3-methylphenyl)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 118207945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).