[(3R)-3-[4-(2-ethoxy-1,1,1,3,3,3-hexafluoropropan-2-yl)-3-fluorophenyl]-3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]-[4-(hydroxymethyl)cyclohexyl]methanone

C29H31F8NO5S — CID 134374387

IUPAC[(3R)-3-[4-(2-ethoxy-1,1,1,3,3,3-hexafluoropropan-2-yl)-3-fluorophenyl]-3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]-[4-(hydroxymethyl)cyclohexyl]methanone
SMILESCCOC(c1ccc([C@]2(S(=O)(=O)c3ccc(F)cc3)CCN(C(=O)C3CCC(CO)CC3)C2)cc1F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C29H31F8NO5S/c1-2-43-27(28(32,33)34,29(35,36)37)23-12-7-20(15-24(23)31)26(44(41,42)22-10-8-21(30)9-11-22)13-14-38(17-26)25(40)19-5-3-18(16-39)4-6-19/h7-12,15,18-19,39H,2-6,13-14,16-17H2,1H3/t18?,19?,26-/m0/s1
InChIKeyUCADMXVNERWMKJ-CPHAMLGRSA-N
MW657.62 g/mol
LogP6.02
Rot. Bonds8

About [(3R)-3-[4-(2-ethoxy-1,1,1,3,3,3-hexafluoropropan-2-yl)-3-fluorophenyl]-3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]-[4-(hydroxymethyl)cyclohexyl]methanone

[(3R)-3-[4-(2-ethoxy-1,1,1,3,3,3-hexafluoropropan-2-yl)-3-fluorophenyl]-3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]-[4-(hydroxymethyl)cyclohexyl]methanone (PubChem CID 134374387) has the molecular formula C29H31F8NO5S and a molecular weight of 657.62 g/mol. Its IUPAC name is [(3R)-3-[4-(2-ethoxy-1,1,1,3,3,3-hexafluoropropan-2-yl)-3-fluorophenyl]-3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]-[4-(hydroxymethyl)cyclohexyl]methanone.

Molecular Properties

Compound Name[(3R)-3-[4-(2-ethoxy-1,1,1,3,3,3-hexafluoropropan-2-yl)-3-fluorophenyl]-3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]-[4-(hydroxymethyl)cyclohexyl]methanone
PubChem CID134374387
Molecular FormulaC29H31F8NO5S
Molecular Weight657.62 g/mol
Exact Mass657.18
IUPAC Name[(3R)-3-[4-(2-ethoxy-1,1,1,3,3,3-hexafluoropropan-2-yl)-3-fluorophenyl]-3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]-[4-(hydroxymethyl)cyclohexyl]methanone
SMILESCCOC(c1ccc([C@]2(S(=O)(=O)c3ccc(F)cc3)CCN(C(=O)C3CCC(CO)CC3)C2)cc1F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C29H31F8NO5S/c1-2-43-27(28(32,33)34,29(35,36)37)23-12-7-20(15-24(23)31)26(44(41,42)22-10-8-21(30)9-11-22)13-14-38(17-26)25(40)19-5-3-18(16-39)4-6-19/h7-12,15,18-19,39H,2-6,13-14,16-17H2,1H3/t18?,19?,26-/m0/s1
InChIKeyUCADMXVNERWMKJ-CPHAMLGRSA-N
XLogP6.02
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.62
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(3R)-3-[4-(2-ethoxy-1,1,1,3,3,3-hexafluoropropan-2-yl)-3-fluorophenyl]-3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]-[4-(hydroxymethyl)cyclohexyl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3R)-3-[4-(2-ethoxy-1,1,1,3,3,3-hexafluoropropan-2-yl)-3-fluorophenyl]-3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]-[4-(hydroxymethyl)cyclohexyl]methanone?
The IUPAC name of [(3R)-3-[4-(2-ethoxy-1,1,1,3,3,3-hexafluoropropan-2-yl)-3-fluorophenyl]-3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]-[4-(hydroxymethyl)cyclohexyl]methanone (CID 134374387) is [(3R)-3-[4-(2-ethoxy-1,1,1,3,3,3-hexafluoropropan-2-yl)-3-fluorophenyl]-3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]-[4-(hydroxymethyl)cyclohexyl]methanone.
What is the SMILES notation for [(3R)-3-[4-(2-ethoxy-1,1,1,3,3,3-hexafluoropropan-2-yl)-3-fluorophenyl]-3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]-[4-(hydroxymethyl)cyclohexyl]methanone?
The canonical SMILES for [(3R)-3-[4-(2-ethoxy-1,1,1,3,3,3-hexafluoropropan-2-yl)-3-fluorophenyl]-3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]-[4-(hydroxymethyl)cyclohexyl]methanone is CCOC(c1ccc([C@]2(S(=O)(=O)c3ccc(F)cc3)CCN(C(=O)C3CCC(CO)CC3)C2)cc1F)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of [(3R)-3-[4-(2-ethoxy-1,1,1,3,3,3-hexafluoropropan-2-yl)-3-fluorophenyl]-3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]-[4-(hydroxymethyl)cyclohexyl]methanone?
The InChIKey is UCADMXVNERWMKJ-CPHAMLGRSA-N. The full InChI is InChI=1S/C29H31F8NO5S/c1-2-43-27(28(32,33)34,29(35,36)37)23-12-7-20(15-24(23)31)26(44(41,42)22-10-8-21(30)9-11-22)13-14-38(17-26)25(40)19-5-3-18(16-39)4-6-19/h7-12,15,18-19,39H,2-6,13-14,16-17H2,1H3/t18?,19?,26-/m0/s1.
What are the key properties of [(3R)-3-[4-(2-ethoxy-1,1,1,3,3,3-hexafluoropropan-2-yl)-3-fluorophenyl]-3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]-[4-(hydroxymethyl)cyclohexyl]methanone?
[(3R)-3-[4-(2-ethoxy-1,1,1,3,3,3-hexafluoropropan-2-yl)-3-fluorophenyl]-3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]-[4-(hydroxymethyl)cyclohexyl]methanone has a molecular weight of 657.62 g/mol, XLogP of 6.02, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-[4-(2-ethoxy-1,1,1,3,3,3-hexafluoropropan-2-yl)-3-fluorophenyl]-3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]-[4-(hydroxymethyl)cyclohexyl]methanone is sourced from PubChem (CID 134374387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).