N-[(3R)-1-[(4-pyrimidin-5-ylphenyl)methyl]pyrrolidin-3-yl]-3-(trifluoromethoxy)benzenesulfinamide

C22H21F3N4O2S — CID 118521664

IUPACN-[(3R)-1-[(4-pyrimidin-5-ylphenyl)methyl]pyrrolidin-3-yl]-3-(trifluoromethoxy)benzenesulfinamide
SMILESO=S(N[C@@H]1CCN(Cc2ccc(-c3cncnc3)cc2)C1)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C22H21F3N4O2S/c23-22(24,25)31-20-2-1-3-21(10-20)32(30)28-19-8-9-29(14-19)13-16-4-6-17(7-5-16)18-11-26-15-27-12-18/h1-7,10-12,15,19,28H,8-9,13-14H2/t19-,32?/m1/s1
InChIKeyDXCSTDKTXZNSST-XHYMPFLFSA-N
MW462.50 g/mol
LogP3.93
Rot. Bonds7

About N-[(3R)-1-[(4-pyrimidin-5-ylphenyl)methyl]pyrrolidin-3-yl]-3-(trifluoromethoxy)benzenesulfinamide

N-[(3R)-1-[(4-pyrimidin-5-ylphenyl)methyl]pyrrolidin-3-yl]-3-(trifluoromethoxy)benzenesulfinamide (PubChem CID 118521664) has the molecular formula C22H21F3N4O2S and a molecular weight of 462.50 g/mol. Its IUPAC name is N-[(3R)-1-[(4-pyrimidin-5-ylphenyl)methyl]pyrrolidin-3-yl]-3-(trifluoromethoxy)benzenesulfinamide.

Molecular Properties

Compound NameN-[(3R)-1-[(4-pyrimidin-5-ylphenyl)methyl]pyrrolidin-3-yl]-3-(trifluoromethoxy)benzenesulfinamide
PubChem CID118521664
Molecular FormulaC22H21F3N4O2S
Molecular Weight462.50 g/mol
Exact Mass462.13
IUPAC NameN-[(3R)-1-[(4-pyrimidin-5-ylphenyl)methyl]pyrrolidin-3-yl]-3-(trifluoromethoxy)benzenesulfinamide
SMILESO=S(N[C@@H]1CCN(Cc2ccc(-c3cncnc3)cc2)C1)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C22H21F3N4O2S/c23-22(24,25)31-20-2-1-3-21(10-20)32(30)28-19-8-9-29(14-19)13-16-4-6-17(7-5-16)18-11-26-15-27-12-18/h1-7,10-12,15,19,28H,8-9,13-14H2/t19-,32?/m1/s1
InChIKeyDXCSTDKTXZNSST-XHYMPFLFSA-N
XLogP3.93
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.50
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(3R)-1-[(4-pyridin-2-ylphenyl)methyl]pyrrolidin-3-yl]-3-(trifluoromethoxy)benzenesulfinamide
CID 118521607
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-methyl-5-methylsulfinyl-N-[1-[(4-phenylphenyl)methyl]pyrrolidin-3-yl]benzenesulfinamide
CID 123176708
1-[[3-(trifluoromethoxy)phenyl]methyl]pyrrolidin-3-amine
CID 103840745
2-[4-[[(3R)-3-[[3-(trifluoromethoxy)phenyl]sulfonylmethyl]pyrrolidin-1-yl]methyl]phenyl]-1,3-thiazole
CID 157065958
[1-[[3-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]urea
CID 75439246
1-cyclopentyl-3-[1-[(4-pyrimidin-5-ylphenyl)methyl]piperidin-3-yl]urea
CID 134799472
(3R)-1-[(4-thiophen-2-ylphenyl)methyl]-3-[[3-(trifluoromethoxy)phenyl]sulfonylmethyl]pyrrolidine
CID 153219831
N-[2-oxo-2-[[(3R)-1-[(4-propan-2-ylphenyl)methyl]pyrrolidin-3-yl]amino]ethyl]-3-(trifluoromethoxy)benzamide
CID 508875

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-[(4-pyrimidin-5-ylphenyl)methyl]pyrrolidin-3-yl]-3-(trifluoromethoxy)benzenesulfinamide?
The IUPAC name of N-[(3R)-1-[(4-pyrimidin-5-ylphenyl)methyl]pyrrolidin-3-yl]-3-(trifluoromethoxy)benzenesulfinamide (CID 118521664) is N-[(3R)-1-[(4-pyrimidin-5-ylphenyl)methyl]pyrrolidin-3-yl]-3-(trifluoromethoxy)benzenesulfinamide.
What is the SMILES notation for N-[(3R)-1-[(4-pyrimidin-5-ylphenyl)methyl]pyrrolidin-3-yl]-3-(trifluoromethoxy)benzenesulfinamide?
The canonical SMILES for N-[(3R)-1-[(4-pyrimidin-5-ylphenyl)methyl]pyrrolidin-3-yl]-3-(trifluoromethoxy)benzenesulfinamide is O=S(N[C@@H]1CCN(Cc2ccc(-c3cncnc3)cc2)C1)c1cccc(OC(F)(F)F)c1.
What is the InChIKey of N-[(3R)-1-[(4-pyrimidin-5-ylphenyl)methyl]pyrrolidin-3-yl]-3-(trifluoromethoxy)benzenesulfinamide?
The InChIKey is DXCSTDKTXZNSST-XHYMPFLFSA-N. The full InChI is InChI=1S/C22H21F3N4O2S/c23-22(24,25)31-20-2-1-3-21(10-20)32(30)28-19-8-9-29(14-19)13-16-4-6-17(7-5-16)18-11-26-15-27-12-18/h1-7,10-12,15,19,28H,8-9,13-14H2/t19-,32?/m1/s1.
What are the key properties of N-[(3R)-1-[(4-pyrimidin-5-ylphenyl)methyl]pyrrolidin-3-yl]-3-(trifluoromethoxy)benzenesulfinamide?
N-[(3R)-1-[(4-pyrimidin-5-ylphenyl)methyl]pyrrolidin-3-yl]-3-(trifluoromethoxy)benzenesulfinamide has a molecular weight of 462.50 g/mol, XLogP of 3.93, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1-[(4-pyrimidin-5-ylphenyl)methyl]pyrrolidin-3-yl]-3-(trifluoromethoxy)benzenesulfinamide is sourced from PubChem (CID 118521664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).