(3R)-1-[[4-(2-methoxyphenyl)phenyl]methyl]-3-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]pyrrolidine

C26H26F3NO3S — CID 160934077

IUPAC(3R)-1-[[4-(2-methoxyphenyl)phenyl]methyl]-3-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]pyrrolidine
SMILESCOc1ccccc1-c1ccc(CN2CC[C@@H](CS(=O)(=O)c3cccc(C(F)(F)F)c3)C2)cc1
InChIInChI=1S/C26H26F3NO3S/c1-33-25-8-3-2-7-24(25)21-11-9-19(10-12-21)16-30-14-13-20(17-30)18-34(31,32)23-6-4-5-22(15-23)26(27,28)29/h2-12,15,20H,13-14,16-18H2,1H3/t20-/m1/s1
InChIKeySTQNOJMXGKGYML-HXUWFJFHSA-N
MW489.56 g/mol
LogP5.68
Rot. Bonds7

About (3R)-1-[[4-(2-methoxyphenyl)phenyl]methyl]-3-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]pyrrolidine

(3R)-1-[[4-(2-methoxyphenyl)phenyl]methyl]-3-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]pyrrolidine (PubChem CID 160934077) has the molecular formula C26H26F3NO3S and a molecular weight of 489.56 g/mol. Its IUPAC name is (3R)-1-[[4-(2-methoxyphenyl)phenyl]methyl]-3-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]pyrrolidine.

Molecular Properties

Compound Name(3R)-1-[[4-(2-methoxyphenyl)phenyl]methyl]-3-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]pyrrolidine
PubChem CID160934077
Molecular FormulaC26H26F3NO3S
Molecular Weight489.56 g/mol
Exact Mass489.16
IUPAC Name(3R)-1-[[4-(2-methoxyphenyl)phenyl]methyl]-3-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]pyrrolidine
SMILESCOc1ccccc1-c1ccc(CN2CC[C@@H](CS(=O)(=O)c3cccc(C(F)(F)F)c3)C2)cc1
InChIInChI=1S/C26H26F3NO3S/c1-33-25-8-3-2-7-24(25)21-11-9-19(10-12-21)16-30-14-13-20(17-30)18-34(31,32)23-6-4-5-22(15-23)26(27,28)29/h2-12,15,20H,13-14,16-18H2,1H3/t20-/m1/s1
InChIKeySTQNOJMXGKGYML-HXUWFJFHSA-N
XLogP5.68
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.56
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-1-[[4-(trifluoromethoxy)phenyl]methyl]-3-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]pyrrolidine
CID 158782417
(3R)-1-[(4-thiophen-2-ylphenyl)methyl]-3-[[3-(trifluoromethoxy)phenyl]sulfonylmethyl]pyrrolidine
CID 153219831
2-[4-[[(3R)-3-[[3-(trifluoromethoxy)phenyl]sulfonylmethyl]pyrrolidin-1-yl]methyl]phenyl]-1,3-thiazole
CID 157065958
CID 134801178
CID 134801178
(3R)-3-[[3-(trifluoromethoxy)phenyl]sulfonylmethyl]-1-[[4-(trifluoromethylsulfanyl)phenyl]methyl]pyrrolidine
CID 160901312
N-[[(3R)-1-[(4-cyclopropyloxyphenyl)methyl]pyrrolidin-3-yl]methyl]-3-(trifluoromethyl)benzenesulfonamide
CID 144961584
3-[4-(2-methoxyphenyl)phenyl]-2-[[(2S)-2-methyl-1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid
CID 20687472
N-[1-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]pyrrolidin-3-yl]-3-(trifluoromethyl)benzenesulfonamide
CID 123995478
2-(2-methoxyphenyl)-5-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]-1,3,4-oxadiazole
CID 75615471
(3R)-3-[(2-chloro-5-methylsulfonylphenyl)sulfonylmethyl]-1-[(4-phenylphenyl)methyl]pyrrolidine
CID 161360524
(3S,4S)-1-[[4-(2-methoxyphenyl)phenyl]methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122045401
N-[(3R)-1-[(4-phenylphenyl)methyl]pyrrolidin-3-yl]-3,5-bis(trifluoromethyl)benzenesulfonamide
CID 118521515

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[[4-(2-methoxyphenyl)phenyl]methyl]-3-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]pyrrolidine?
The IUPAC name of (3R)-1-[[4-(2-methoxyphenyl)phenyl]methyl]-3-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]pyrrolidine (CID 160934077) is (3R)-1-[[4-(2-methoxyphenyl)phenyl]methyl]-3-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]pyrrolidine.
What is the SMILES notation for (3R)-1-[[4-(2-methoxyphenyl)phenyl]methyl]-3-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]pyrrolidine?
The canonical SMILES for (3R)-1-[[4-(2-methoxyphenyl)phenyl]methyl]-3-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]pyrrolidine is COc1ccccc1-c1ccc(CN2CC[C@@H](CS(=O)(=O)c3cccc(C(F)(F)F)c3)C2)cc1.
What is the InChIKey of (3R)-1-[[4-(2-methoxyphenyl)phenyl]methyl]-3-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]pyrrolidine?
The InChIKey is STQNOJMXGKGYML-HXUWFJFHSA-N. The full InChI is InChI=1S/C26H26F3NO3S/c1-33-25-8-3-2-7-24(25)21-11-9-19(10-12-21)16-30-14-13-20(17-30)18-34(31,32)23-6-4-5-22(15-23)26(27,28)29/h2-12,15,20H,13-14,16-18H2,1H3/t20-/m1/s1.
What are the key properties of (3R)-1-[[4-(2-methoxyphenyl)phenyl]methyl]-3-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]pyrrolidine?
(3R)-1-[[4-(2-methoxyphenyl)phenyl]methyl]-3-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]pyrrolidine has a molecular weight of 489.56 g/mol, XLogP of 5.68, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[[4-(2-methoxyphenyl)phenyl]methyl]-3-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]pyrrolidine is sourced from PubChem (CID 160934077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).