(3R)-1-[(4-thiophen-2-ylphenyl)methyl]-3-[[3-(trifluoromethoxy)phenyl]sulfonylmethyl]pyrrolidine

C23H22F3NO3S2 — CID 153219831

IUPAC(3R)-1-[(4-thiophen-2-ylphenyl)methyl]-3-[[3-(trifluoromethoxy)phenyl]sulfonylmethyl]pyrrolidine
SMILESO=S(=O)(C[C@@H]1CCN(Cc2ccc(-c3cccs3)cc2)C1)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C23H22F3NO3S2/c24-23(25,26)30-20-3-1-4-21(13-20)32(28,29)16-18-10-11-27(15-18)14-17-6-8-19(9-7-17)22-5-2-12-31-22/h1-9,12-13,18H,10-11,14-16H2/t18-/m1/s1
InChIKeyWNKUPIFVBILLHQ-GOSISDBHSA-N
MW481.56 g/mol
LogP5.61
Rot. Bonds7

About (3R)-1-[(4-thiophen-2-ylphenyl)methyl]-3-[[3-(trifluoromethoxy)phenyl]sulfonylmethyl]pyrrolidine

(3R)-1-[(4-thiophen-2-ylphenyl)methyl]-3-[[3-(trifluoromethoxy)phenyl]sulfonylmethyl]pyrrolidine (PubChem CID 153219831) has the molecular formula C23H22F3NO3S2 and a molecular weight of 481.56 g/mol. Its IUPAC name is (3R)-1-[(4-thiophen-2-ylphenyl)methyl]-3-[[3-(trifluoromethoxy)phenyl]sulfonylmethyl]pyrrolidine.

Molecular Properties

Compound Name(3R)-1-[(4-thiophen-2-ylphenyl)methyl]-3-[[3-(trifluoromethoxy)phenyl]sulfonylmethyl]pyrrolidine
PubChem CID153219831
Molecular FormulaC23H22F3NO3S2
Molecular Weight481.56 g/mol
Exact Mass481.10
IUPAC Name(3R)-1-[(4-thiophen-2-ylphenyl)methyl]-3-[[3-(trifluoromethoxy)phenyl]sulfonylmethyl]pyrrolidine
SMILESO=S(=O)(C[C@@H]1CCN(Cc2ccc(-c3cccs3)cc2)C1)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C23H22F3NO3S2/c24-23(25,26)30-20-3-1-4-21(13-20)32(28,29)16-18-10-11-27(15-18)14-17-6-8-19(9-7-17)22-5-2-12-31-22/h1-9,12-13,18H,10-11,14-16H2/t18-/m1/s1
InChIKeyWNKUPIFVBILLHQ-GOSISDBHSA-N
XLogP5.61
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.56
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[[(3R)-3-[[3-(trifluoromethoxy)phenyl]sulfonylmethyl]pyrrolidin-1-yl]methyl]phenyl]-1,3-thiazole
CID 157065958
(3R)-3-[[3-(trifluoromethoxy)phenyl]sulfonylmethyl]-1-[[4-(trifluoromethylsulfanyl)phenyl]methyl]pyrrolidine
CID 160901312
(3R)-1-[[4-(trifluoromethoxy)phenyl]methyl]-3-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]pyrrolidine
CID 158782417
(3R)-1-[[4-(2-methoxyphenyl)phenyl]methyl]-3-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]pyrrolidine
CID 160934077
N-[(3R)-1-[[4-(4-methylphenyl)phenyl]methyl]pyrrolidin-3-yl]-3-(trifluoromethoxy)benzenesulfonamide
CID 130211571
N-[(3R)-1-[[4-(4-methoxyphenyl)phenyl]methyl]pyrrolidin-3-yl]-3-(trifluoromethoxy)benzenesulfonamide
CID 130224647
2-[3-(trifluoromethoxy)phenyl]thiophene
CID 69382382
1-[[3-(trifluoromethoxy)phenyl]methyl]pyrrolidin-3-amine
CID 103840745
3-(bromomethyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidine
CID 80691866
4-(4-thiophen-2-ylphenyl)sulfonyl-1-[[3-(trifluoromethyl)phenyl]methyl]piperidine
CID 24730894
(3R)-3-[[4-(benzenesulfonyl)thiophen-2-yl]sulfonylmethyl]-1-[(4-propan-2-yloxyphenyl)methyl]pyrrolidine
CID 147147807
2-[(3R)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-3-yl]acetic acid
CID 97074078

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[(4-thiophen-2-ylphenyl)methyl]-3-[[3-(trifluoromethoxy)phenyl]sulfonylmethyl]pyrrolidine?
The IUPAC name of (3R)-1-[(4-thiophen-2-ylphenyl)methyl]-3-[[3-(trifluoromethoxy)phenyl]sulfonylmethyl]pyrrolidine (CID 153219831) is (3R)-1-[(4-thiophen-2-ylphenyl)methyl]-3-[[3-(trifluoromethoxy)phenyl]sulfonylmethyl]pyrrolidine.
What is the SMILES notation for (3R)-1-[(4-thiophen-2-ylphenyl)methyl]-3-[[3-(trifluoromethoxy)phenyl]sulfonylmethyl]pyrrolidine?
The canonical SMILES for (3R)-1-[(4-thiophen-2-ylphenyl)methyl]-3-[[3-(trifluoromethoxy)phenyl]sulfonylmethyl]pyrrolidine is O=S(=O)(C[C@@H]1CCN(Cc2ccc(-c3cccs3)cc2)C1)c1cccc(OC(F)(F)F)c1.
What is the InChIKey of (3R)-1-[(4-thiophen-2-ylphenyl)methyl]-3-[[3-(trifluoromethoxy)phenyl]sulfonylmethyl]pyrrolidine?
The InChIKey is WNKUPIFVBILLHQ-GOSISDBHSA-N. The full InChI is InChI=1S/C23H22F3NO3S2/c24-23(25,26)30-20-3-1-4-21(13-20)32(28,29)16-18-10-11-27(15-18)14-17-6-8-19(9-7-17)22-5-2-12-31-22/h1-9,12-13,18H,10-11,14-16H2/t18-/m1/s1.
What are the key properties of (3R)-1-[(4-thiophen-2-ylphenyl)methyl]-3-[[3-(trifluoromethoxy)phenyl]sulfonylmethyl]pyrrolidine?
(3R)-1-[(4-thiophen-2-ylphenyl)methyl]-3-[[3-(trifluoromethoxy)phenyl]sulfonylmethyl]pyrrolidine has a molecular weight of 481.56 g/mol, XLogP of 5.61, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[(4-thiophen-2-ylphenyl)methyl]-3-[[3-(trifluoromethoxy)phenyl]sulfonylmethyl]pyrrolidine is sourced from PubChem (CID 153219831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).