N-[1-[[4-(2,2-difluoroethoxy)phenyl]methyl]pyrrolidin-3-yl]-3-(trifluoromethoxy)benzenesulfinamide

C20H21F5N2O3S — CID 123533179

IUPACN-[1-[[4-(2,2-difluoroethoxy)phenyl]methyl]pyrrolidin-3-yl]-3-(trifluoromethoxy)benzenesulfinamide
SMILESO=S(NC1CCN(Cc2ccc(OCC(F)F)cc2)C1)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C20H21F5N2O3S/c21-19(22)13-29-16-6-4-14(5-7-16)11-27-9-8-15(12-27)26-31(28)18-3-1-2-17(10-18)30-20(23,24)25/h1-7,10,15,19,26H,8-9,11-13H2
InChIKeyQFWFRPBOWCSZFU-UHFFFAOYSA-N
MW464.46 g/mol
LogP4.12
Rot. Bonds9

About N-[1-[[4-(2,2-difluoroethoxy)phenyl]methyl]pyrrolidin-3-yl]-3-(trifluoromethoxy)benzenesulfinamide

N-[1-[[4-(2,2-difluoroethoxy)phenyl]methyl]pyrrolidin-3-yl]-3-(trifluoromethoxy)benzenesulfinamide (PubChem CID 123533179) has the molecular formula C20H21F5N2O3S and a molecular weight of 464.46 g/mol. Its IUPAC name is N-[1-[[4-(2,2-difluoroethoxy)phenyl]methyl]pyrrolidin-3-yl]-3-(trifluoromethoxy)benzenesulfinamide.

Molecular Properties

Compound NameN-[1-[[4-(2,2-difluoroethoxy)phenyl]methyl]pyrrolidin-3-yl]-3-(trifluoromethoxy)benzenesulfinamide
PubChem CID123533179
Molecular FormulaC20H21F5N2O3S
Molecular Weight464.46 g/mol
Exact Mass464.12
IUPAC NameN-[1-[[4-(2,2-difluoroethoxy)phenyl]methyl]pyrrolidin-3-yl]-3-(trifluoromethoxy)benzenesulfinamide
SMILESO=S(NC1CCN(Cc2ccc(OCC(F)F)cc2)C1)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C20H21F5N2O3S/c21-19(22)13-29-16-6-4-14(5-7-16)11-27-9-8-15(12-27)26-31(28)18-3-1-2-17(10-18)30-20(23,24)25/h1-7,10,15,19,26H,8-9,11-13H2
InChIKeyQFWFRPBOWCSZFU-UHFFFAOYSA-N
XLogP4.12
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.46
LogP ≤ 54.12
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-[(3R)-1-[(4-pyridin-2-ylphenyl)methyl]pyrrolidin-3-yl]-3-(trifluoromethoxy)benzenesulfinamide
CID 118521607
1-[(4-pyrimidin-5-ylphenyl)methyl]-N-[3-(trifluoromethoxy)phenyl]sulfanylpyrrolidin-3-amine
CID 144961568
N-[(3R)-1-[[4-(4-methoxyphenyl)phenyl]methyl]pyrrolidin-3-yl]-3-(trifluoromethoxy)benzenesulfonamide
CID 130224647
N-[(3R)-1-[[4-(4-methylphenyl)phenyl]methyl]pyrrolidin-3-yl]-3-(trifluoromethoxy)benzenesulfonamide
CID 130211571
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
[1-[[3-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]urea
CID 75439246
2-cyclopropyl-N-[1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-3-yl]pyrimidin-4-amine
CID 172902746
4-chloro-3-methyl-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidine
CID 114682246
3-(bromomethyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidine
CID 80691866
(3R)-1-benzyl-N-(trifluoromethyl)pyrrolidin-3-amine
CID 71648802

Frequently Asked Questions

What is the IUPAC name of N-[1-[[4-(2,2-difluoroethoxy)phenyl]methyl]pyrrolidin-3-yl]-3-(trifluoromethoxy)benzenesulfinamide?
The IUPAC name of N-[1-[[4-(2,2-difluoroethoxy)phenyl]methyl]pyrrolidin-3-yl]-3-(trifluoromethoxy)benzenesulfinamide (CID 123533179) is N-[1-[[4-(2,2-difluoroethoxy)phenyl]methyl]pyrrolidin-3-yl]-3-(trifluoromethoxy)benzenesulfinamide.
What is the SMILES notation for N-[1-[[4-(2,2-difluoroethoxy)phenyl]methyl]pyrrolidin-3-yl]-3-(trifluoromethoxy)benzenesulfinamide?
The canonical SMILES for N-[1-[[4-(2,2-difluoroethoxy)phenyl]methyl]pyrrolidin-3-yl]-3-(trifluoromethoxy)benzenesulfinamide is O=S(NC1CCN(Cc2ccc(OCC(F)F)cc2)C1)c1cccc(OC(F)(F)F)c1.
What is the InChIKey of N-[1-[[4-(2,2-difluoroethoxy)phenyl]methyl]pyrrolidin-3-yl]-3-(trifluoromethoxy)benzenesulfinamide?
The InChIKey is QFWFRPBOWCSZFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F5N2O3S/c21-19(22)13-29-16-6-4-14(5-7-16)11-27-9-8-15(12-27)26-31(28)18-3-1-2-17(10-18)30-20(23,24)25/h1-7,10,15,19,26H,8-9,11-13H2.
What are the key properties of N-[1-[[4-(2,2-difluoroethoxy)phenyl]methyl]pyrrolidin-3-yl]-3-(trifluoromethoxy)benzenesulfinamide?
N-[1-[[4-(2,2-difluoroethoxy)phenyl]methyl]pyrrolidin-3-yl]-3-(trifluoromethoxy)benzenesulfinamide has a molecular weight of 464.46 g/mol, XLogP of 4.12, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[4-(2,2-difluoroethoxy)phenyl]methyl]pyrrolidin-3-yl]-3-(trifluoromethoxy)benzenesulfinamide is sourced from PubChem (CID 123533179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).