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

C25H25F3N2O4S — CID 130224647

IUPACN-[(3R)-1-[[4-(4-methoxyphenyl)phenyl]methyl]pyrrolidin-3-yl]-3-(trifluoromethoxy)benzenesulfonamide
SMILESCOc1ccc(-c2ccc(CN3CC[C@@H](NS(=O)(=O)c4cccc(OC(F)(F)F)c4)C3)cc2)cc1
InChIInChI=1S/C25H25F3N2O4S/c1-33-22-11-9-20(10-12-22)19-7-5-18(6-8-19)16-30-14-13-21(17-30)29-35(31,32)24-4-2-3-23(15-24)34-25(26,27)28/h2-12,15,21,29H,13-14,16-17H2,1H3/t21-/m1/s1
InChIKeyKQAPQHYDDQCCPO-OAQYLSRUSA-N
MW506.55 g/mol
LogP4.81
Rot. Bonds8

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

N-[(3R)-1-[[4-(4-methoxyphenyl)phenyl]methyl]pyrrolidin-3-yl]-3-(trifluoromethoxy)benzenesulfonamide (PubChem CID 130224647) has the molecular formula C25H25F3N2O4S and a molecular weight of 506.55 g/mol. Its IUPAC name is N-[(3R)-1-[[4-(4-methoxyphenyl)phenyl]methyl]pyrrolidin-3-yl]-3-(trifluoromethoxy)benzenesulfonamide.

Molecular Properties

Compound NameN-[(3R)-1-[[4-(4-methoxyphenyl)phenyl]methyl]pyrrolidin-3-yl]-3-(trifluoromethoxy)benzenesulfonamide
PubChem CID130224647
Molecular FormulaC25H25F3N2O4S
Molecular Weight506.55 g/mol
Exact Mass506.15
IUPAC NameN-[(3R)-1-[[4-(4-methoxyphenyl)phenyl]methyl]pyrrolidin-3-yl]-3-(trifluoromethoxy)benzenesulfonamide
SMILESCOc1ccc(-c2ccc(CN3CC[C@@H](NS(=O)(=O)c4cccc(OC(F)(F)F)c4)C3)cc2)cc1
InChIInChI=1S/C25H25F3N2O4S/c1-33-22-11-9-20(10-12-22)19-7-5-18(6-8-19)16-30-14-13-21(17-30)29-35(31,32)24-4-2-3-23(15-24)34-25(26,27)28/h2-12,15,21,29H,13-14,16-17H2,1H3/t21-/m1/s1
InChIKeyKQAPQHYDDQCCPO-OAQYLSRUSA-N
XLogP4.81
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.55
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(3R)-1-[[4-(4-methylphenyl)phenyl]methyl]pyrrolidin-3-yl]-3-(trifluoromethoxy)benzenesulfonamide
CID 130211571
N-[(3R)-1-[(5-methyl-1-phenylpyrazol-4-yl)methyl]pyrrolidin-3-yl]-3-(trifluoromethoxy)benzenesulfonamide
CID 130225346
N-[(3S)-1-[[3-(2-hydroxyethoxy)phenyl]methyl]pyrrolidin-3-yl]-4-methoxybenzenesulfonamide
CID 25035195
N-[(3S)-1-[[4-(2-hydroxyethoxy)phenyl]methyl]pyrrolidin-3-yl]-4-methoxybenzenesulfonamide
CID 25046055
N-[(3R)-1-[[4-(2-hydroxyethoxy)phenyl]methyl]pyrrolidin-3-yl]-4-methoxybenzenesulfonamide
CID 25040869
N-[1-[(4-cyclopentyloxyphenyl)methyl]pyrrolidin-3-yl]-3-(trifluoromethyl)benzenesulfonamide
CID 123163181
N-[(3R)-1-[(4-phenylphenyl)methyl]pyrrolidin-3-yl]-3,5-bis(trifluoromethyl)benzenesulfonamide
CID 118521515
N-[(3R)-1-[(3-methoxyphenyl)methyl]piperidin-3-yl]benzenesulfonamide
CID 95708462
3-N-(1-benzylpyrrolidin-3-yl)benzene-1,3-disulfonamide
CID 55512031
N-[(3R)-1-[[4-(4-chlorophenyl)phenyl]methyl]pyrrolidin-3-yl]-3-cyanobenzenesulfonamide
CID 130224703
N-[1-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]pyrrolidin-3-yl]-3-(trifluoromethyl)benzenesulfonamide
CID 123995478
N-[1-[(2,5-dimethoxyphenyl)methyl]pyrrolidin-3-yl]-3-methylbenzenesulfonamide
CID 6736919

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-[[4-(4-methoxyphenyl)phenyl]methyl]pyrrolidin-3-yl]-3-(trifluoromethoxy)benzenesulfonamide?
The IUPAC name of N-[(3R)-1-[[4-(4-methoxyphenyl)phenyl]methyl]pyrrolidin-3-yl]-3-(trifluoromethoxy)benzenesulfonamide (CID 130224647) is N-[(3R)-1-[[4-(4-methoxyphenyl)phenyl]methyl]pyrrolidin-3-yl]-3-(trifluoromethoxy)benzenesulfonamide.
What is the SMILES notation for N-[(3R)-1-[[4-(4-methoxyphenyl)phenyl]methyl]pyrrolidin-3-yl]-3-(trifluoromethoxy)benzenesulfonamide?
The canonical SMILES for N-[(3R)-1-[[4-(4-methoxyphenyl)phenyl]methyl]pyrrolidin-3-yl]-3-(trifluoromethoxy)benzenesulfonamide is COc1ccc(-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-methoxyphenyl)phenyl]methyl]pyrrolidin-3-yl]-3-(trifluoromethoxy)benzenesulfonamide?
The InChIKey is KQAPQHYDDQCCPO-OAQYLSRUSA-N. The full InChI is InChI=1S/C25H25F3N2O4S/c1-33-22-11-9-20(10-12-22)19-7-5-18(6-8-19)16-30-14-13-21(17-30)29-35(31,32)24-4-2-3-23(15-24)34-25(26,27)28/h2-12,15,21,29H,13-14,16-17H2,1H3/t21-/m1/s1.
What are the key properties of N-[(3R)-1-[[4-(4-methoxyphenyl)phenyl]methyl]pyrrolidin-3-yl]-3-(trifluoromethoxy)benzenesulfonamide?
N-[(3R)-1-[[4-(4-methoxyphenyl)phenyl]methyl]pyrrolidin-3-yl]-3-(trifluoromethoxy)benzenesulfonamide has a molecular weight of 506.55 g/mol, XLogP of 4.81, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1-[[4-(4-methoxyphenyl)phenyl]methyl]pyrrolidin-3-yl]-3-(trifluoromethoxy)benzenesulfonamide is sourced from PubChem (CID 130224647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).