[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-1-yl]-(4-methylsulfonylcyclohexyl)methanone

C27H27F8NO5S2 — CID 118207966

IUPAC[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-1-yl]-(4-methylsulfonylcyclohexyl)methanone
SMILESCS(=O)(=O)C1CCC(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/C27H27F8NO5S2/c1-42(38,39)21-10-2-17(3-11-21)23(37)36-15-14-24(16-36,43(40,41)22-12-8-20(28)9-13-22)18-4-6-19(7-5-18)25(29,26(30,31)32)27(33,34)35/h4-9,12-13,17,21H,2-3,10-11,14-16H2,1H3/t17?,21?,24-/m0/s1
InChIKeyROJWRLPLLGYYCX-PZYUZEHPSA-N
MW661.63 g/mol
LogP5.62
Rot. Bonds6

About [(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-1-yl]-(4-methylsulfonylcyclohexyl)methanone

[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-1-yl]-(4-methylsulfonylcyclohexyl)methanone (PubChem CID 118207966) has the molecular formula C27H27F8NO5S2 and a molecular weight of 661.63 g/mol. Its IUPAC name is [(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-1-yl]-(4-methylsulfonylcyclohexyl)methanone.

Molecular Properties

Compound Name[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-1-yl]-(4-methylsulfonylcyclohexyl)methanone
PubChem CID118207966
Molecular FormulaC27H27F8NO5S2
Molecular Weight661.63 g/mol
Exact Mass661.12
IUPAC Name[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-1-yl]-(4-methylsulfonylcyclohexyl)methanone
SMILESCS(=O)(=O)C1CCC(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/C27H27F8NO5S2/c1-42(38,39)21-10-2-17(3-11-21)23(37)36-15-14-24(16-36,43(40,41)22-12-8-20(28)9-13-22)18-4-6-19(7-5-18)25(29,26(30,31)32)27(33,34)35/h4-9,12-13,17,21H,2-3,10-11,14-16H2,1H3/t17?,21?,24-/m0/s1
InChIKeyROJWRLPLLGYYCX-PZYUZEHPSA-N
XLogP5.62
TPSA88.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.63
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-1-yl]-(4-methylsulfonylcyclohexyl)methanone?
The IUPAC name of [(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-1-yl]-(4-methylsulfonylcyclohexyl)methanone (CID 118207966) is [(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-1-yl]-(4-methylsulfonylcyclohexyl)methanone.
What is the SMILES notation for [(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-1-yl]-(4-methylsulfonylcyclohexyl)methanone?
The canonical SMILES for [(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-1-yl]-(4-methylsulfonylcyclohexyl)methanone is CS(=O)(=O)C1CCC(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 [(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-1-yl]-(4-methylsulfonylcyclohexyl)methanone?
The InChIKey is ROJWRLPLLGYYCX-PZYUZEHPSA-N. The full InChI is InChI=1S/C27H27F8NO5S2/c1-42(38,39)21-10-2-17(3-11-21)23(37)36-15-14-24(16-36,43(40,41)22-12-8-20(28)9-13-22)18-4-6-19(7-5-18)25(29,26(30,31)32)27(33,34)35/h4-9,12-13,17,21H,2-3,10-11,14-16H2,1H3/t17?,21?,24-/m0/s1.
What are the key properties of [(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-1-yl]-(4-methylsulfonylcyclohexyl)methanone?
[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-1-yl]-(4-methylsulfonylcyclohexyl)methanone has a molecular weight of 661.63 g/mol, XLogP of 5.62, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-1-yl]-(4-methylsulfonylcyclohexyl)methanone is sourced from PubChem (CID 118207966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).