N-[(3R)-1-[[4-(4-methylphenyl)phenyl]methyl]pyrrolidin-3-yl]-3-(trifluoromethoxy)benzenesulfonamide

C25H25F3N2O3S — CID 130211571

IUPACN-[(3R)-1-[[4-(4-methylphenyl)phenyl]methyl]pyrrolidin-3-yl]-3-(trifluoromethoxy)benzenesulfonamide
SMILESCc1ccc(-c2ccc(CN3CC[C@@H](NS(=O)(=O)c4cccc(OC(F)(F)F)c4)C3)cc2)cc1
InChIInChI=1S/C25H25F3N2O3S/c1-18-5-9-20(10-6-18)21-11-7-19(8-12-21)16-30-14-13-22(17-30)29-34(31,32)24-4-2-3-23(15-24)33-25(26,27)28/h2-12,15,22,29H,13-14,16-17H2,1H3/t22-/m1/s1
InChIKeyBKAVUWDQRZVLHS-JOCHJYFZSA-N
MW490.55 g/mol
LogP5.11
Rot. Bonds7

About N-[(3R)-1-[[4-(4-methylphenyl)phenyl]methyl]pyrrolidin-3-yl]-3-(trifluoromethoxy)benzenesulfonamide

N-[(3R)-1-[[4-(4-methylphenyl)phenyl]methyl]pyrrolidin-3-yl]-3-(trifluoromethoxy)benzenesulfonamide (PubChem CID 130211571) has the molecular formula C25H25F3N2O3S and a molecular weight of 490.55 g/mol. Its IUPAC name is N-[(3R)-1-[[4-(4-methylphenyl)phenyl]methyl]pyrrolidin-3-yl]-3-(trifluoromethoxy)benzenesulfonamide.

Molecular Properties

Compound NameN-[(3R)-1-[[4-(4-methylphenyl)phenyl]methyl]pyrrolidin-3-yl]-3-(trifluoromethoxy)benzenesulfonamide
PubChem CID130211571
Molecular FormulaC25H25F3N2O3S
Molecular Weight490.55 g/mol
Exact Mass490.15
IUPAC NameN-[(3R)-1-[[4-(4-methylphenyl)phenyl]methyl]pyrrolidin-3-yl]-3-(trifluoromethoxy)benzenesulfonamide
SMILESCc1ccc(-c2ccc(CN3CC[C@@H](NS(=O)(=O)c4cccc(OC(F)(F)F)c4)C3)cc2)cc1
InChIInChI=1S/C25H25F3N2O3S/c1-18-5-9-20(10-6-18)21-11-7-19(8-12-21)16-30-14-13-22(17-30)29-34(31,32)24-4-2-3-23(15-24)33-25(26,27)28/h2-12,15,22,29H,13-14,16-17H2,1H3/t22-/m1/s1
InChIKeyBKAVUWDQRZVLHS-JOCHJYFZSA-N
XLogP5.11
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.55
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3R)-1-[[4-(4-methoxyphenyl)phenyl]methyl]pyrrolidin-3-yl]-3-(trifluoromethoxy)benzenesulfonamide
CID 130224647
N-[(3R)-1-[(5-methyl-1-phenylpyrazol-4-yl)methyl]pyrrolidin-3-yl]-3-(trifluoromethoxy)benzenesulfonamide
CID 130225346
N-[(3R)-1-[(4-phenylphenyl)methyl]pyrrolidin-3-yl]-3,5-bis(trifluoromethyl)benzenesulfonamide
CID 118521515
N-[1-[(4-cyclopentyloxyphenyl)methyl]pyrrolidin-3-yl]-3-(trifluoromethyl)benzenesulfonamide
CID 123163181
3-N-(1-benzylpyrrolidin-3-yl)benzene-1,3-disulfonamide
CID 55512031
3-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]benzenesulfonamide
CID 48946307
N-[(3R)-1-[[4-(4-chlorophenyl)phenyl]methyl]pyrrolidin-3-yl]-3-cyanobenzenesulfonamide
CID 130224703
N-(1-benzylpyrrolidin-3-yl)benzenesulfonamide
CID 51169833
(3R)-1-[(4-thiophen-2-ylphenyl)methyl]-3-[[3-(trifluoromethoxy)phenyl]sulfonylmethyl]pyrrolidine
CID 153219831
N-[(3R)-1-[(4-pyrimidin-5-ylphenyl)methyl]pyrrolidin-3-yl]-3-(trifluoromethoxy)benzenesulfinamide
CID 118521664
1-[(4-pyrimidin-5-ylphenyl)methyl]-N-[3-(trifluoromethoxy)phenyl]sulfanylpyrrolidin-3-amine
CID 144961568
N-[(3S)-1-[[4-(2-hydroxyethoxy)phenyl]methyl]pyrrolidin-3-yl]benzenesulfonamide
CID 25042421

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-[[4-(4-methylphenyl)phenyl]methyl]pyrrolidin-3-yl]-3-(trifluoromethoxy)benzenesulfonamide?
The IUPAC name of N-[(3R)-1-[[4-(4-methylphenyl)phenyl]methyl]pyrrolidin-3-yl]-3-(trifluoromethoxy)benzenesulfonamide (CID 130211571) is N-[(3R)-1-[[4-(4-methylphenyl)phenyl]methyl]pyrrolidin-3-yl]-3-(trifluoromethoxy)benzenesulfonamide.
What is the SMILES notation for N-[(3R)-1-[[4-(4-methylphenyl)phenyl]methyl]pyrrolidin-3-yl]-3-(trifluoromethoxy)benzenesulfonamide?
The canonical SMILES for N-[(3R)-1-[[4-(4-methylphenyl)phenyl]methyl]pyrrolidin-3-yl]-3-(trifluoromethoxy)benzenesulfonamide is Cc1ccc(-c2ccc(CN3CC[C@@H](NS(=O)(=O)c4cccc(OC(F)(F)F)c4)C3)cc2)cc1.
What is the InChIKey of N-[(3R)-1-[[4-(4-methylphenyl)phenyl]methyl]pyrrolidin-3-yl]-3-(trifluoromethoxy)benzenesulfonamide?
The InChIKey is BKAVUWDQRZVLHS-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H25F3N2O3S/c1-18-5-9-20(10-6-18)21-11-7-19(8-12-21)16-30-14-13-22(17-30)29-34(31,32)24-4-2-3-23(15-24)33-25(26,27)28/h2-12,15,22,29H,13-14,16-17H2,1H3/t22-/m1/s1.
What are the key properties of N-[(3R)-1-[[4-(4-methylphenyl)phenyl]methyl]pyrrolidin-3-yl]-3-(trifluoromethoxy)benzenesulfonamide?
N-[(3R)-1-[[4-(4-methylphenyl)phenyl]methyl]pyrrolidin-3-yl]-3-(trifluoromethoxy)benzenesulfonamide has a molecular weight of 490.55 g/mol, XLogP of 5.11, 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-(4-methylphenyl)phenyl]methyl]pyrrolidin-3-yl]-3-(trifluoromethoxy)benzenesulfonamide is sourced from PubChem (CID 130211571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).