N-[(4-ethylsulfanylphenyl)methyl]-3,4-diphenylpyrrolidine-1-carboxamide

C26H28N2OS — CID 135136433

IUPACN-[(4-ethylsulfanylphenyl)methyl]-3,4-diphenylpyrrolidine-1-carboxamide
SMILESCCSc1ccc(CNC(=O)N2CC(c3ccccc3)C(c3ccccc3)C2)cc1
InChIInChI=1S/C26H28N2OS/c1-2-30-23-15-13-20(14-16-23)17-27-26(29)28-18-24(21-9-5-3-6-10-21)25(19-28)22-11-7-4-8-12-22/h3-16,24-25H,2,17-19H2,1H3,(H,27,29)
InChIKeyVFUNVBLRAJJJSS-UHFFFAOYSA-N
MW416.59 g/mol
LogP5.89
Rot. Bonds6

About N-[(4-ethylsulfanylphenyl)methyl]-3,4-diphenylpyrrolidine-1-carboxamide

N-[(4-ethylsulfanylphenyl)methyl]-3,4-diphenylpyrrolidine-1-carboxamide (PubChem CID 135136433) has the molecular formula C26H28N2OS and a molecular weight of 416.59 g/mol. Its IUPAC name is N-[(4-ethylsulfanylphenyl)methyl]-3,4-diphenylpyrrolidine-1-carboxamide.

Molecular Properties

Compound NameN-[(4-ethylsulfanylphenyl)methyl]-3,4-diphenylpyrrolidine-1-carboxamide
PubChem CID135136433
Molecular FormulaC26H28N2OS
Molecular Weight416.59 g/mol
Exact Mass416.19
IUPAC NameN-[(4-ethylsulfanylphenyl)methyl]-3,4-diphenylpyrrolidine-1-carboxamide
SMILESCCSc1ccc(CNC(=O)N2CC(c3ccccc3)C(c3ccccc3)C2)cc1
InChIInChI=1S/C26H28N2OS/c1-2-30-23-15-13-20(14-16-23)17-27-26(29)28-18-24(21-9-5-3-6-10-21)25(19-28)22-11-7-4-8-12-22/h3-16,24-25H,2,17-19H2,1H3,(H,27,29)
InChIKeyVFUNVBLRAJJJSS-UHFFFAOYSA-N
XLogP5.89
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.59
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(4-ethylsulfonylphenyl)methyl]-3,4-diphenylpyrrolidine-1-carboxamide
CID 135136426
4-[[[(3S,4S)-3-methoxycarbonyl-4-phenylpyrrolidine-1-carbonyl]amino]methyl]benzoic acid
CID 122019923
1-acetyl-N-[(4-ethylsulfanylphenyl)methyl]piperidine-4-carboxamide
CID 110794531
1-[(3-ethylsulfanylphenyl)methylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 122015109
3-(3-tert-butyl-1-cyclopropylpyrazol-4-yl)-4-(6-cyclopropyl-2-pyridinyl)-N-[(4-ethylsulfanylphenyl)methyl]pyrrolidine-1-carboxamide
CID 142378608
N-[(4-ethylsulfanylphenyl)methyl]cyclobutanecarboxamide
CID 110784564
3-(3-tert-butyl-1-propan-2-ylpyrazol-5-yl)-N-[(4-ethylsulfonylphenyl)methyl]-4-phenylpyrrolidine-1-carboxamide
CID 146430665
N-[(4-ethylsulfanylphenyl)methyl]-2-methylpropanamide
CID 110784543
3-(5-cyclopropyl-2-propan-2-yltriazol-4-yl)-N-[(4-ethylsulfonylphenyl)methyl]-4-phenylpyrrolidine-1-carboxamide
CID 135136409
2-[1-[(4-ethylphenyl)methylcarbamoyl]azetidin-3-yl]propanoic acid
CID 106900508
3-(3-tert-butyl-1-cyclopropylpyrazol-4-yl)-N-[[4-(methylsulfamoyl)phenyl]methyl]-4-phenylpyrrolidine-1-carboxamide
CID 135136451
N-benzyl-4-methylpiperidine-1-carboxamide
CID 18715459

Frequently Asked Questions

What is the IUPAC name of N-[(4-ethylsulfanylphenyl)methyl]-3,4-diphenylpyrrolidine-1-carboxamide?
The IUPAC name of N-[(4-ethylsulfanylphenyl)methyl]-3,4-diphenylpyrrolidine-1-carboxamide (CID 135136433) is N-[(4-ethylsulfanylphenyl)methyl]-3,4-diphenylpyrrolidine-1-carboxamide.
What is the SMILES notation for N-[(4-ethylsulfanylphenyl)methyl]-3,4-diphenylpyrrolidine-1-carboxamide?
The canonical SMILES for N-[(4-ethylsulfanylphenyl)methyl]-3,4-diphenylpyrrolidine-1-carboxamide is CCSc1ccc(CNC(=O)N2CC(c3ccccc3)C(c3ccccc3)C2)cc1.
What is the InChIKey of N-[(4-ethylsulfanylphenyl)methyl]-3,4-diphenylpyrrolidine-1-carboxamide?
The InChIKey is VFUNVBLRAJJJSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2OS/c1-2-30-23-15-13-20(14-16-23)17-27-26(29)28-18-24(21-9-5-3-6-10-21)25(19-28)22-11-7-4-8-12-22/h3-16,24-25H,2,17-19H2,1H3,(H,27,29).
What are the key properties of N-[(4-ethylsulfanylphenyl)methyl]-3,4-diphenylpyrrolidine-1-carboxamide?
N-[(4-ethylsulfanylphenyl)methyl]-3,4-diphenylpyrrolidine-1-carboxamide has a molecular weight of 416.59 g/mol, XLogP of 5.89, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-ethylsulfanylphenyl)methyl]-3,4-diphenylpyrrolidine-1-carboxamide is sourced from PubChem (CID 135136433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).