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

C20H19F6NO3S — CID 158782417

IUPAC(3R)-1-[[4-(trifluoromethoxy)phenyl]methyl]-3-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]pyrrolidine
SMILESO=S(=O)(C[C@@H]1CCN(Cc2ccc(OC(F)(F)F)cc2)C1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H19F6NO3S/c21-19(22,23)16-2-1-3-18(10-16)31(28,29)13-15-8-9-27(12-15)11-14-4-6-17(7-5-14)30-20(24,25)26/h1-7,10,15H,8-9,11-13H2/t15-/m1/s1
InChIKeyIRFZLNPWZYVGOI-OAHLLOKOSA-N
MW467.43 g/mol
LogP4.90
Rot. Bonds6

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

(3R)-1-[[4-(trifluoromethoxy)phenyl]methyl]-3-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]pyrrolidine (PubChem CID 158782417) has the molecular formula C20H19F6NO3S and a molecular weight of 467.43 g/mol. Its IUPAC name is (3R)-1-[[4-(trifluoromethoxy)phenyl]methyl]-3-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]pyrrolidine.

Molecular Properties

Compound Name(3R)-1-[[4-(trifluoromethoxy)phenyl]methyl]-3-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]pyrrolidine
PubChem CID158782417
Molecular FormulaC20H19F6NO3S
Molecular Weight467.43 g/mol
Exact Mass467.10
IUPAC Name(3R)-1-[[4-(trifluoromethoxy)phenyl]methyl]-3-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]pyrrolidine
SMILESO=S(=O)(C[C@@H]1CCN(Cc2ccc(OC(F)(F)F)cc2)C1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H19F6NO3S/c21-19(22,23)16-2-1-3-18(10-16)31(28,29)13-15-8-9-27(12-15)11-14-4-6-17(7-5-14)30-20(24,25)26/h1-7,10,15H,8-9,11-13H2/t15-/m1/s1
InChIKeyIRFZLNPWZYVGOI-OAHLLOKOSA-N
XLogP4.90
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.43
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-1-[(4-thiophen-2-ylphenyl)methyl]-3-[[3-(trifluoromethoxy)phenyl]sulfonylmethyl]pyrrolidine
CID 153219831
(3R)-3-[[3-(trifluoromethoxy)phenyl]sulfonylmethyl]-1-[[4-(trifluoromethylsulfanyl)phenyl]methyl]pyrrolidine
CID 160901312
(3R)-1-[[4-(2-methoxyphenyl)phenyl]methyl]-3-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]pyrrolidine
CID 160934077
2-[4-[[(3R)-3-[[3-(trifluoromethoxy)phenyl]sulfonylmethyl]pyrrolidin-1-yl]methyl]phenyl]-1,3-thiazole
CID 157065958
N-[[(3R)-1-[(4-cyclopropyloxyphenyl)methyl]pyrrolidin-3-yl]methyl]-3-(trifluoromethyl)benzenesulfonamide
CID 144961584
3-(bromomethyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidine
CID 80691866
[2-methylsulfonyl-4-(trifluoromethoxy)phenyl]-[4-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]piperidin-1-yl]methanone
CID 59447159
2-[(3R)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-3-yl]acetic acid
CID 97074078
N-[1-[(4-cyclopentyloxyphenyl)methyl]pyrrolidin-3-yl]-3-(trifluoromethyl)benzenesulfonamide
CID 123163181
4-ethyl-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidine
CID 118331263
1-(3-fluorophenyl)sulfonyl-4-[[4-(trifluoromethoxy)phenyl]methyl]piperazine
CID 31774817
(3R)-3-[[4-(benzenesulfonyl)thiophen-2-yl]sulfonylmethyl]-1-[(4-propan-2-yloxyphenyl)methyl]pyrrolidine
CID 147147807

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[[4-(trifluoromethoxy)phenyl]methyl]-3-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]pyrrolidine?
The IUPAC name of (3R)-1-[[4-(trifluoromethoxy)phenyl]methyl]-3-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]pyrrolidine (CID 158782417) is (3R)-1-[[4-(trifluoromethoxy)phenyl]methyl]-3-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]pyrrolidine.
What is the SMILES notation for (3R)-1-[[4-(trifluoromethoxy)phenyl]methyl]-3-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]pyrrolidine?
The canonical SMILES for (3R)-1-[[4-(trifluoromethoxy)phenyl]methyl]-3-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]pyrrolidine is O=S(=O)(C[C@@H]1CCN(Cc2ccc(OC(F)(F)F)cc2)C1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of (3R)-1-[[4-(trifluoromethoxy)phenyl]methyl]-3-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]pyrrolidine?
The InChIKey is IRFZLNPWZYVGOI-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H19F6NO3S/c21-19(22,23)16-2-1-3-18(10-16)31(28,29)13-15-8-9-27(12-15)11-14-4-6-17(7-5-14)30-20(24,25)26/h1-7,10,15H,8-9,11-13H2/t15-/m1/s1.
What are the key properties of (3R)-1-[[4-(trifluoromethoxy)phenyl]methyl]-3-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]pyrrolidine?
(3R)-1-[[4-(trifluoromethoxy)phenyl]methyl]-3-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]pyrrolidine has a molecular weight of 467.43 g/mol, XLogP of 4.90, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[[4-(trifluoromethoxy)phenyl]methyl]-3-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]pyrrolidine is sourced from PubChem (CID 158782417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).