[(3R)-3-[(4-fluorophenyl)sulfonylmethyl]-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]pyrrolidin-1-yl]-[4-[hydroxy(methoxy)methyl]cyclohexyl]methanone

C29H32F7NO6S — CID 147275809

IUPAC[(3R)-3-[(4-fluorophenyl)sulfonylmethyl]-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]pyrrolidin-1-yl]-[4-[hydroxy(methoxy)methyl]cyclohexyl]methanone
SMILESCOC(O)C1CCC(C(=O)N2CC[C@@](CS(=O)(=O)c3ccc(F)cc3)(c3ccc(C(O)(C(F)(F)F)C(F)(F)F)cc3)C2)CC1
InChIInChI=1S/C29H32F7NO6S/c1-43-25(39)19-4-2-18(3-5-19)24(38)37-15-14-26(16-37,17-44(41,42)23-12-10-22(30)11-13-23)20-6-8-21(9-7-20)27(40,28(31,32)33)29(34,35)36/h6-13,18-19,25,39-40H,2-5,14-17H2,1H3/t18?,19?,25?,26-/m1/s1
InChIKeyCRIKSJWHLYJRKY-KJQSFYPXSA-N
MW655.63 g/mol
LogP4.85
Rot. Bonds8

About [(3R)-3-[(4-fluorophenyl)sulfonylmethyl]-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]pyrrolidin-1-yl]-[4-[hydroxy(methoxy)methyl]cyclohexyl]methanone

[(3R)-3-[(4-fluorophenyl)sulfonylmethyl]-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]pyrrolidin-1-yl]-[4-[hydroxy(methoxy)methyl]cyclohexyl]methanone (PubChem CID 147275809) has the molecular formula C29H32F7NO6S and a molecular weight of 655.63 g/mol. Its IUPAC name is [(3R)-3-[(4-fluorophenyl)sulfonylmethyl]-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]pyrrolidin-1-yl]-[4-[hydroxy(methoxy)methyl]cyclohexyl]methanone.

Molecular Properties

Compound Name[(3R)-3-[(4-fluorophenyl)sulfonylmethyl]-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]pyrrolidin-1-yl]-[4-[hydroxy(methoxy)methyl]cyclohexyl]methanone
PubChem CID147275809
Molecular FormulaC29H32F7NO6S
Molecular Weight655.63 g/mol
Exact Mass655.18
IUPAC Name[(3R)-3-[(4-fluorophenyl)sulfonylmethyl]-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]pyrrolidin-1-yl]-[4-[hydroxy(methoxy)methyl]cyclohexyl]methanone
SMILESCOC(O)C1CCC(C(=O)N2CC[C@@](CS(=O)(=O)c3ccc(F)cc3)(c3ccc(C(O)(C(F)(F)F)C(F)(F)F)cc3)C2)CC1
InChIInChI=1S/C29H32F7NO6S/c1-43-25(39)19-4-2-18(3-5-19)24(38)37-15-14-26(16-37,17-44(41,42)23-12-10-22(30)11-13-23)20-6-8-21(9-7-20)27(40,28(31,32)33)29(34,35)36/h6-13,18-19,25,39-40H,2-5,14-17H2,1H3/t18?,19?,25?,26-/m1/s1
InChIKeyCRIKSJWHLYJRKY-KJQSFYPXSA-N
XLogP4.85
TPSA104.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500655.63
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3R)-3-[(4-fluorophenyl)sulfonylmethyl]-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]pyrrolidin-1-yl]-[4-[hydroxy(methoxy)methyl]cyclohexyl]methanone?
The IUPAC name of [(3R)-3-[(4-fluorophenyl)sulfonylmethyl]-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]pyrrolidin-1-yl]-[4-[hydroxy(methoxy)methyl]cyclohexyl]methanone (CID 147275809) is [(3R)-3-[(4-fluorophenyl)sulfonylmethyl]-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]pyrrolidin-1-yl]-[4-[hydroxy(methoxy)methyl]cyclohexyl]methanone.
What is the SMILES notation for [(3R)-3-[(4-fluorophenyl)sulfonylmethyl]-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]pyrrolidin-1-yl]-[4-[hydroxy(methoxy)methyl]cyclohexyl]methanone?
The canonical SMILES for [(3R)-3-[(4-fluorophenyl)sulfonylmethyl]-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]pyrrolidin-1-yl]-[4-[hydroxy(methoxy)methyl]cyclohexyl]methanone is COC(O)C1CCC(C(=O)N2CC[C@@](CS(=O)(=O)c3ccc(F)cc3)(c3ccc(C(O)(C(F)(F)F)C(F)(F)F)cc3)C2)CC1.
What is the InChIKey of [(3R)-3-[(4-fluorophenyl)sulfonylmethyl]-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]pyrrolidin-1-yl]-[4-[hydroxy(methoxy)methyl]cyclohexyl]methanone?
The InChIKey is CRIKSJWHLYJRKY-KJQSFYPXSA-N. The full InChI is InChI=1S/C29H32F7NO6S/c1-43-25(39)19-4-2-18(3-5-19)24(38)37-15-14-26(16-37,17-44(41,42)23-12-10-22(30)11-13-23)20-6-8-21(9-7-20)27(40,28(31,32)33)29(34,35)36/h6-13,18-19,25,39-40H,2-5,14-17H2,1H3/t18?,19?,25?,26-/m1/s1.
What are the key properties of [(3R)-3-[(4-fluorophenyl)sulfonylmethyl]-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]pyrrolidin-1-yl]-[4-[hydroxy(methoxy)methyl]cyclohexyl]methanone?
[(3R)-3-[(4-fluorophenyl)sulfonylmethyl]-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]pyrrolidin-1-yl]-[4-[hydroxy(methoxy)methyl]cyclohexyl]methanone has a molecular weight of 655.63 g/mol, XLogP of 4.85, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-[(4-fluorophenyl)sulfonylmethyl]-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]pyrrolidin-1-yl]-[4-[hydroxy(methoxy)methyl]cyclohexyl]methanone is sourced from PubChem (CID 147275809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).