N-[(3R)-1-[(4-pyridin-2-ylphenyl)methyl]pyrrolidin-3-yl]-3-(trifluoromethoxy)benzenesulfinamide

C23H22F3N3O2S — CID 118521607

IUPACN-[(3R)-1-[(4-pyridin-2-ylphenyl)methyl]pyrrolidin-3-yl]-3-(trifluoromethoxy)benzenesulfinamide
SMILESO=S(N[C@@H]1CCN(Cc2ccc(-c3ccccn3)cc2)C1)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C23H22F3N3O2S/c24-23(25,26)31-20-4-3-5-21(14-20)32(30)28-19-11-13-29(16-19)15-17-7-9-18(10-8-17)22-6-1-2-12-27-22/h1-10,12,14,19,28H,11,13,15-16H2/t19-,32?/m1/s1
InChIKeyUCAGBRBVGDAWIL-XHYMPFLFSA-N
MW461.51 g/mol
LogP4.53
Rot. Bonds7

About N-[(3R)-1-[(4-pyridin-2-ylphenyl)methyl]pyrrolidin-3-yl]-3-(trifluoromethoxy)benzenesulfinamide

N-[(3R)-1-[(4-pyridin-2-ylphenyl)methyl]pyrrolidin-3-yl]-3-(trifluoromethoxy)benzenesulfinamide (PubChem CID 118521607) has the molecular formula C23H22F3N3O2S and a molecular weight of 461.51 g/mol. Its IUPAC name is N-[(3R)-1-[(4-pyridin-2-ylphenyl)methyl]pyrrolidin-3-yl]-3-(trifluoromethoxy)benzenesulfinamide.

Molecular Properties

Compound NameN-[(3R)-1-[(4-pyridin-2-ylphenyl)methyl]pyrrolidin-3-yl]-3-(trifluoromethoxy)benzenesulfinamide
PubChem CID118521607
Molecular FormulaC23H22F3N3O2S
Molecular Weight461.51 g/mol
Exact Mass461.14
IUPAC NameN-[(3R)-1-[(4-pyridin-2-ylphenyl)methyl]pyrrolidin-3-yl]-3-(trifluoromethoxy)benzenesulfinamide
SMILESO=S(N[C@@H]1CCN(Cc2ccc(-c3ccccn3)cc2)C1)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C23H22F3N3O2S/c24-23(25,26)31-20-4-3-5-21(14-20)32(30)28-19-11-13-29(16-19)15-17-7-9-18(10-8-17)22-6-1-2-12-27-22/h1-10,12,14,19,28H,11,13,15-16H2/t19-,32?/m1/s1
InChIKeyUCAGBRBVGDAWIL-XHYMPFLFSA-N
XLogP4.53
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.51
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3R)-1-[(4-pyrimidin-5-ylphenyl)methyl]pyrrolidin-3-yl]-3-(trifluoromethoxy)benzenesulfinamide
CID 118521664
N-[1-[[4-(2,2-difluoroethoxy)phenyl]methyl]pyrrolidin-3-yl]-3-(trifluoromethoxy)benzenesulfinamide
CID 123533179
1-[(4-pyrimidin-5-ylphenyl)methyl]-N-[3-(trifluoromethoxy)phenyl]sulfanylpyrrolidin-3-amine
CID 144961568
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-[4-[[(3R)-3-[[3-(trifluoromethoxy)phenyl]sulfonylmethyl]pyrrolidin-1-yl]methyl]phenyl]-1,3-thiazole
CID 157065958
2-cyclopropyl-N-[1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-3-yl]pyrimidin-4-amine
CID 172902746
2-methyl-5-methylsulfinyl-N-[1-[(4-phenylphenyl)methyl]pyrrolidin-3-yl]benzenesulfinamide
CID 123176708
N-[2-oxo-2-[[(3R)-1-[(4-propan-2-ylphenyl)methyl]pyrrolidin-3-yl]amino]ethyl]-3-(trifluoromethoxy)benzamide
CID 508875
1-[[3-(trifluoromethoxy)phenyl]methyl]pyrrolidin-3-amine
CID 103840745
(3R)-1-benzyl-N-(trifluoromethyl)pyrrolidin-3-amine
CID 71648802
[1-[[3-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]urea
CID 75439246

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-[(4-pyridin-2-ylphenyl)methyl]pyrrolidin-3-yl]-3-(trifluoromethoxy)benzenesulfinamide?
The IUPAC name of N-[(3R)-1-[(4-pyridin-2-ylphenyl)methyl]pyrrolidin-3-yl]-3-(trifluoromethoxy)benzenesulfinamide (CID 118521607) is N-[(3R)-1-[(4-pyridin-2-ylphenyl)methyl]pyrrolidin-3-yl]-3-(trifluoromethoxy)benzenesulfinamide.
What is the SMILES notation for N-[(3R)-1-[(4-pyridin-2-ylphenyl)methyl]pyrrolidin-3-yl]-3-(trifluoromethoxy)benzenesulfinamide?
The canonical SMILES for N-[(3R)-1-[(4-pyridin-2-ylphenyl)methyl]pyrrolidin-3-yl]-3-(trifluoromethoxy)benzenesulfinamide is O=S(N[C@@H]1CCN(Cc2ccc(-c3ccccn3)cc2)C1)c1cccc(OC(F)(F)F)c1.
What is the InChIKey of N-[(3R)-1-[(4-pyridin-2-ylphenyl)methyl]pyrrolidin-3-yl]-3-(trifluoromethoxy)benzenesulfinamide?
The InChIKey is UCAGBRBVGDAWIL-XHYMPFLFSA-N. The full InChI is InChI=1S/C23H22F3N3O2S/c24-23(25,26)31-20-4-3-5-21(14-20)32(30)28-19-11-13-29(16-19)15-17-7-9-18(10-8-17)22-6-1-2-12-27-22/h1-10,12,14,19,28H,11,13,15-16H2/t19-,32?/m1/s1.
What are the key properties of N-[(3R)-1-[(4-pyridin-2-ylphenyl)methyl]pyrrolidin-3-yl]-3-(trifluoromethoxy)benzenesulfinamide?
N-[(3R)-1-[(4-pyridin-2-ylphenyl)methyl]pyrrolidin-3-yl]-3-(trifluoromethoxy)benzenesulfinamide has a molecular weight of 461.51 g/mol, XLogP of 4.53, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1-[(4-pyridin-2-ylphenyl)methyl]pyrrolidin-3-yl]-3-(trifluoromethoxy)benzenesulfinamide is sourced from PubChem (CID 118521607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).