cyclohexyl-[(3R)-3-[4-(2,6-difluorophenyl)phenyl]-3-(4-fluorophenyl)sulfinylpyrrolidin-1-yl]methanone

C29H28F3NO2S — CID 134374259

IUPACcyclohexyl-[(3R)-3-[4-(2,6-difluorophenyl)phenyl]-3-(4-fluorophenyl)sulfinylpyrrolidin-1-yl]methanone
SMILESO=C(C1CCCCC1)N1CC[C@](c2ccc(-c3c(F)cccc3F)cc2)(S(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C29H28F3NO2S/c30-23-13-15-24(16-14-23)36(35)29(17-18-33(19-29)28(34)21-5-2-1-3-6-21)22-11-9-20(10-12-22)27-25(31)7-4-8-26(27)32/h4,7-16,21H,1-3,5-6,17-19H2/t29-,36?/m0/s1
InChIKeyARQWOTDCSCVJNJ-FIMWSPJOSA-N
MW511.61 g/mol
LogP6.59
Rot. Bonds5

About cyclohexyl-[(3R)-3-[4-(2,6-difluorophenyl)phenyl]-3-(4-fluorophenyl)sulfinylpyrrolidin-1-yl]methanone

cyclohexyl-[(3R)-3-[4-(2,6-difluorophenyl)phenyl]-3-(4-fluorophenyl)sulfinylpyrrolidin-1-yl]methanone (PubChem CID 134374259) has the molecular formula C29H28F3NO2S and a molecular weight of 511.61 g/mol. Its IUPAC name is cyclohexyl-[(3R)-3-[4-(2,6-difluorophenyl)phenyl]-3-(4-fluorophenyl)sulfinylpyrrolidin-1-yl]methanone.

Molecular Properties

Compound Namecyclohexyl-[(3R)-3-[4-(2,6-difluorophenyl)phenyl]-3-(4-fluorophenyl)sulfinylpyrrolidin-1-yl]methanone
PubChem CID134374259
Molecular FormulaC29H28F3NO2S
Molecular Weight511.61 g/mol
Exact Mass511.18
IUPAC Namecyclohexyl-[(3R)-3-[4-(2,6-difluorophenyl)phenyl]-3-(4-fluorophenyl)sulfinylpyrrolidin-1-yl]methanone
SMILESO=C(C1CCCCC1)N1CC[C@](c2ccc(-c3c(F)cccc3F)cc2)(S(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C29H28F3NO2S/c30-23-13-15-24(16-14-23)36(35)29(17-18-33(19-29)28(34)21-5-2-1-3-6-21)22-11-9-20(10-12-22)27-25(31)7-4-8-26(27)32/h4,7-16,21H,1-3,5-6,17-19H2/t29-,36?/m0/s1
InChIKeyARQWOTDCSCVJNJ-FIMWSPJOSA-N
XLogP6.59
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.61
LogP ≤ 56.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

cyclopentyl-[3-(4-fluorophenyl)sulfinyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]pyrrolidin-1-yl]methanone
CID 134373655
cyclohexyl-[(3R)-3-[4-(2-ethoxy-1,1,1,3,3,3-hexafluoropropan-2-yl)-3-fluorophenyl]-3-(4-fluorophenyl)sulfinylpyrrolidin-1-yl]methanone
CID 134374390
azepan-1-yl(cyclopropyl)methanone;1,3-difluoro-2-phenylbenzene
CID 169240229
azetidin-1-yl(cyclopropyl)methanone;1,3-difluoro-2-phenylbenzene;methanamine
CID 169240371
tert-butyl 3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfinylpyrrolidine-1-carboxylate
CID 134373984
1-[(3R)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfinylpyrrolidine-1-carbonyl]pyrrolidine-3-carbonitrile
CID 134373669
N,N'-diamino-1-[(3R)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfinylpyrrolidine-1-carbonyl]piperidine-4-carboximidamide
CID 144882311
(3R)-1-benzyl-3-(4-fluorophenyl)sulfinyl-3-(4-methylphenyl)pyrrolidine
CID 144882442
methyl 3-(4-fluorophenyl)sulfinyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]pyrrolidine-1-carboxylate
CID 134374340
1-(cyclopentanecarbonyl)-3-[[4-(4-fluorophenyl)phenoxy]methyl]pyrrolidine-3-carboxylic acid
CID 46213193
1-[1-(4-fluorophenyl)sulfinylcyclopentyl]-4-methylbenzene
CID 144882179
4-[(3R)-3-(4-fluorophenyl)sulfinyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-1-yl]-4-oxobutanoic acid
CID 134374325

Frequently Asked Questions

What is the IUPAC name of cyclohexyl-[(3R)-3-[4-(2,6-difluorophenyl)phenyl]-3-(4-fluorophenyl)sulfinylpyrrolidin-1-yl]methanone?
The IUPAC name of cyclohexyl-[(3R)-3-[4-(2,6-difluorophenyl)phenyl]-3-(4-fluorophenyl)sulfinylpyrrolidin-1-yl]methanone (CID 134374259) is cyclohexyl-[(3R)-3-[4-(2,6-difluorophenyl)phenyl]-3-(4-fluorophenyl)sulfinylpyrrolidin-1-yl]methanone.
What is the SMILES notation for cyclohexyl-[(3R)-3-[4-(2,6-difluorophenyl)phenyl]-3-(4-fluorophenyl)sulfinylpyrrolidin-1-yl]methanone?
The canonical SMILES for cyclohexyl-[(3R)-3-[4-(2,6-difluorophenyl)phenyl]-3-(4-fluorophenyl)sulfinylpyrrolidin-1-yl]methanone is O=C(C1CCCCC1)N1CC[C@](c2ccc(-c3c(F)cccc3F)cc2)(S(=O)c2ccc(F)cc2)C1.
What is the InChIKey of cyclohexyl-[(3R)-3-[4-(2,6-difluorophenyl)phenyl]-3-(4-fluorophenyl)sulfinylpyrrolidin-1-yl]methanone?
The InChIKey is ARQWOTDCSCVJNJ-FIMWSPJOSA-N. The full InChI is InChI=1S/C29H28F3NO2S/c30-23-13-15-24(16-14-23)36(35)29(17-18-33(19-29)28(34)21-5-2-1-3-6-21)22-11-9-20(10-12-22)27-25(31)7-4-8-26(27)32/h4,7-16,21H,1-3,5-6,17-19H2/t29-,36?/m0/s1.
What are the key properties of cyclohexyl-[(3R)-3-[4-(2,6-difluorophenyl)phenyl]-3-(4-fluorophenyl)sulfinylpyrrolidin-1-yl]methanone?
cyclohexyl-[(3R)-3-[4-(2,6-difluorophenyl)phenyl]-3-(4-fluorophenyl)sulfinylpyrrolidin-1-yl]methanone has a molecular weight of 511.61 g/mol, XLogP of 6.59, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl-[(3R)-3-[4-(2,6-difluorophenyl)phenyl]-3-(4-fluorophenyl)sulfinylpyrrolidin-1-yl]methanone is sourced from PubChem (CID 134374259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).