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

C26H25F8NO4S — CID 118207991

IUPAC[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-1-yl]-(4-hydroxycyclohexyl)methanone
SMILESO=C(C1CCC(O)CC1)N1CC[C@](c2ccc(C(F)(C(F)(F)F)C(F)(F)F)cc2)(S(=O)(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C26H25F8NO4S/c27-19-7-11-21(12-8-19)40(38,39)23(13-14-35(15-23)22(37)16-1-9-20(36)10-2-16)17-3-5-18(6-4-17)24(28,25(29,30)31)26(32,33)34/h3-8,11-12,16,20,36H,1-2,9-10,13-15H2/t16?,20?,23-/m0/s1
InChIKeyQNLMLIHRGZGZRQ-JCJCGPQSSA-N
MW599.54 g/mol
LogP5.57
Rot. Bonds5

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

[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-1-yl]-(4-hydroxycyclohexyl)methanone (PubChem CID 118207991) has the molecular formula C26H25F8NO4S and a molecular weight of 599.54 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-hydroxycyclohexyl)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-hydroxycyclohexyl)methanone
PubChem CID118207991
Molecular FormulaC26H25F8NO4S
Molecular Weight599.54 g/mol
Exact Mass599.14
IUPAC Name[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-1-yl]-(4-hydroxycyclohexyl)methanone
SMILESO=C(C1CCC(O)CC1)N1CC[C@](c2ccc(C(F)(C(F)(F)F)C(F)(F)F)cc2)(S(=O)(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C26H25F8NO4S/c27-19-7-11-21(12-8-19)40(38,39)23(13-14-35(15-23)22(37)16-1-9-20(36)10-2-16)17-3-5-18(6-4-17)24(28,25(29,30)31)26(32,33)34/h3-8,11-12,16,20,36H,1-2,9-10,13-15H2/t16?,20?,23-/m0/s1
InChIKeyQNLMLIHRGZGZRQ-JCJCGPQSSA-N
XLogP5.57
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.54
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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-hydroxycyclohexyl)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-hydroxycyclohexyl)methanone (CID 118207991) is [(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-1-yl]-(4-hydroxycyclohexyl)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-hydroxycyclohexyl)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-hydroxycyclohexyl)methanone is O=C(C1CCC(O)CC1)N1CC[C@](c2ccc(C(F)(C(F)(F)F)C(F)(F)F)cc2)(S(=O)(=O)c2ccc(F)cc2)C1.
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-hydroxycyclohexyl)methanone?
The InChIKey is QNLMLIHRGZGZRQ-JCJCGPQSSA-N. The full InChI is InChI=1S/C26H25F8NO4S/c27-19-7-11-21(12-8-19)40(38,39)23(13-14-35(15-23)22(37)16-1-9-20(36)10-2-16)17-3-5-18(6-4-17)24(28,25(29,30)31)26(32,33)34/h3-8,11-12,16,20,36H,1-2,9-10,13-15H2/t16?,20?,23-/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-hydroxycyclohexyl)methanone?
[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-1-yl]-(4-hydroxycyclohexyl)methanone has a molecular weight of 599.54 g/mol, XLogP of 5.57, 5 rotatable bonds, 1 hydrogen bond donors, and 4 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-hydroxycyclohexyl)methanone is sourced from PubChem (CID 118207991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).