N-[(3R)-1-[(4-phenylphenyl)methyl]pyrrolidin-3-yl]-3,5-bis(trifluoromethyl)benzenesulfonamide

C25H22F6N2O2S — CID 118521515

IUPACN-[(3R)-1-[(4-phenylphenyl)methyl]pyrrolidin-3-yl]-3,5-bis(trifluoromethyl)benzenesulfonamide
SMILESO=S(=O)(N[C@@H]1CCN(Cc2ccc(-c3ccccc3)cc2)C1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C25H22F6N2O2S/c26-24(27,28)20-12-21(25(29,30)31)14-23(13-20)36(34,35)32-22-10-11-33(16-22)15-17-6-8-19(9-7-17)18-4-2-1-3-5-18/h1-9,12-14,22,32H,10-11,15-16H2/t22-/m1/s1
InChIKeyOFJIUOGMQAFYKU-JOCHJYFZSA-N
MW528.52 g/mol
LogP5.94
Rot. Bonds6

About N-[(3R)-1-[(4-phenylphenyl)methyl]pyrrolidin-3-yl]-3,5-bis(trifluoromethyl)benzenesulfonamide

N-[(3R)-1-[(4-phenylphenyl)methyl]pyrrolidin-3-yl]-3,5-bis(trifluoromethyl)benzenesulfonamide (PubChem CID 118521515) has the molecular formula C25H22F6N2O2S and a molecular weight of 528.52 g/mol. Its IUPAC name is N-[(3R)-1-[(4-phenylphenyl)methyl]pyrrolidin-3-yl]-3,5-bis(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[(3R)-1-[(4-phenylphenyl)methyl]pyrrolidin-3-yl]-3,5-bis(trifluoromethyl)benzenesulfonamide
PubChem CID118521515
Molecular FormulaC25H22F6N2O2S
Molecular Weight528.52 g/mol
Exact Mass528.13
IUPAC NameN-[(3R)-1-[(4-phenylphenyl)methyl]pyrrolidin-3-yl]-3,5-bis(trifluoromethyl)benzenesulfonamide
SMILESO=S(=O)(N[C@@H]1CCN(Cc2ccc(-c3ccccc3)cc2)C1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C25H22F6N2O2S/c26-24(27,28)20-12-21(25(29,30)31)14-23(13-20)36(34,35)32-22-10-11-33(16-22)15-17-6-8-19(9-7-17)18-4-2-1-3-5-18/h1-9,12-14,22,32H,10-11,15-16H2/t22-/m1/s1
InChIKeyOFJIUOGMQAFYKU-JOCHJYFZSA-N
XLogP5.94
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.52
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-[(4-phenylphenyl)methyl]pyrrolidin-3-yl]-3,5-bis(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[(3R)-1-[(4-phenylphenyl)methyl]pyrrolidin-3-yl]-3,5-bis(trifluoromethyl)benzenesulfonamide (CID 118521515) is N-[(3R)-1-[(4-phenylphenyl)methyl]pyrrolidin-3-yl]-3,5-bis(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[(3R)-1-[(4-phenylphenyl)methyl]pyrrolidin-3-yl]-3,5-bis(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[(3R)-1-[(4-phenylphenyl)methyl]pyrrolidin-3-yl]-3,5-bis(trifluoromethyl)benzenesulfonamide is O=S(=O)(N[C@@H]1CCN(Cc2ccc(-c3ccccc3)cc2)C1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of N-[(3R)-1-[(4-phenylphenyl)methyl]pyrrolidin-3-yl]-3,5-bis(trifluoromethyl)benzenesulfonamide?
The InChIKey is OFJIUOGMQAFYKU-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H22F6N2O2S/c26-24(27,28)20-12-21(25(29,30)31)14-23(13-20)36(34,35)32-22-10-11-33(16-22)15-17-6-8-19(9-7-17)18-4-2-1-3-5-18/h1-9,12-14,22,32H,10-11,15-16H2/t22-/m1/s1.
What are the key properties of N-[(3R)-1-[(4-phenylphenyl)methyl]pyrrolidin-3-yl]-3,5-bis(trifluoromethyl)benzenesulfonamide?
N-[(3R)-1-[(4-phenylphenyl)methyl]pyrrolidin-3-yl]-3,5-bis(trifluoromethyl)benzenesulfonamide has a molecular weight of 528.52 g/mol, XLogP of 5.94, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1-[(4-phenylphenyl)methyl]pyrrolidin-3-yl]-3,5-bis(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 118521515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).