N-[[4-[4-(3-pyrrolidin-1-ylpyrrolidin-1-yl)sulfonyl-2-(trifluoromethyl)phenyl]phenyl]methyl]methanimine

C23H26F3N3O2S — CID 143369577

IUPACN-[[4-[4-(3-pyrrolidin-1-ylpyrrolidin-1-yl)sulfonyl-2-(trifluoromethyl)phenyl]phenyl]methyl]methanimine
SMILESC=NCc1ccc(-c2ccc(S(=O)(=O)N3CCC(N4CCCC4)C3)cc2C(F)(F)F)cc1
InChIInChI=1S/C23H26F3N3O2S/c1-27-15-17-4-6-18(7-5-17)21-9-8-20(14-22(21)23(24,25)26)32(30,31)29-13-10-19(16-29)28-11-2-3-12-28/h4-9,14,19H,1-3,10-13,15-16H2
InChIKeyLREXFDNFFPJIFV-UHFFFAOYSA-N
MW465.54 g/mol
LogP4.43
Rot. Bonds6

About N-[[4-[4-(3-pyrrolidin-1-ylpyrrolidin-1-yl)sulfonyl-2-(trifluoromethyl)phenyl]phenyl]methyl]methanimine

N-[[4-[4-(3-pyrrolidin-1-ylpyrrolidin-1-yl)sulfonyl-2-(trifluoromethyl)phenyl]phenyl]methyl]methanimine (PubChem CID 143369577) has the molecular formula C23H26F3N3O2S and a molecular weight of 465.54 g/mol. Its IUPAC name is N-[[4-[4-(3-pyrrolidin-1-ylpyrrolidin-1-yl)sulfonyl-2-(trifluoromethyl)phenyl]phenyl]methyl]methanimine.

Molecular Properties

Compound NameN-[[4-[4-(3-pyrrolidin-1-ylpyrrolidin-1-yl)sulfonyl-2-(trifluoromethyl)phenyl]phenyl]methyl]methanimine
PubChem CID143369577
Molecular FormulaC23H26F3N3O2S
Molecular Weight465.54 g/mol
Exact Mass465.17
IUPAC NameN-[[4-[4-(3-pyrrolidin-1-ylpyrrolidin-1-yl)sulfonyl-2-(trifluoromethyl)phenyl]phenyl]methyl]methanimine
SMILESC=NCc1ccc(-c2ccc(S(=O)(=O)N3CCC(N4CCCC4)C3)cc2C(F)(F)F)cc1
InChIInChI=1S/C23H26F3N3O2S/c1-27-15-17-4-6-18(7-5-17)21-9-8-20(14-22(21)23(24,25)26)32(30,31)29-13-10-19(16-29)28-11-2-3-12-28/h4-9,14,19H,1-3,10-13,15-16H2
InChIKeyLREXFDNFFPJIFV-UHFFFAOYSA-N
XLogP4.43
TPSA52.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.54
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[4-(3-pyrrolidin-1-ylpyrrolidin-1-yl)sulfonyl-2-(trifluoromethyl)phenyl]phenyl]methyl]methanimine?
The IUPAC name of N-[[4-[4-(3-pyrrolidin-1-ylpyrrolidin-1-yl)sulfonyl-2-(trifluoromethyl)phenyl]phenyl]methyl]methanimine (CID 143369577) is N-[[4-[4-(3-pyrrolidin-1-ylpyrrolidin-1-yl)sulfonyl-2-(trifluoromethyl)phenyl]phenyl]methyl]methanimine.
What is the SMILES notation for N-[[4-[4-(3-pyrrolidin-1-ylpyrrolidin-1-yl)sulfonyl-2-(trifluoromethyl)phenyl]phenyl]methyl]methanimine?
The canonical SMILES for N-[[4-[4-(3-pyrrolidin-1-ylpyrrolidin-1-yl)sulfonyl-2-(trifluoromethyl)phenyl]phenyl]methyl]methanimine is C=NCc1ccc(-c2ccc(S(=O)(=O)N3CCC(N4CCCC4)C3)cc2C(F)(F)F)cc1.
What is the InChIKey of N-[[4-[4-(3-pyrrolidin-1-ylpyrrolidin-1-yl)sulfonyl-2-(trifluoromethyl)phenyl]phenyl]methyl]methanimine?
The InChIKey is LREXFDNFFPJIFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F3N3O2S/c1-27-15-17-4-6-18(7-5-17)21-9-8-20(14-22(21)23(24,25)26)32(30,31)29-13-10-19(16-29)28-11-2-3-12-28/h4-9,14,19H,1-3,10-13,15-16H2.
What are the key properties of N-[[4-[4-(3-pyrrolidin-1-ylpyrrolidin-1-yl)sulfonyl-2-(trifluoromethyl)phenyl]phenyl]methyl]methanimine?
N-[[4-[4-(3-pyrrolidin-1-ylpyrrolidin-1-yl)sulfonyl-2-(trifluoromethyl)phenyl]phenyl]methyl]methanimine has a molecular weight of 465.54 g/mol, XLogP of 4.43, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[4-(3-pyrrolidin-1-ylpyrrolidin-1-yl)sulfonyl-2-(trifluoromethyl)phenyl]phenyl]methyl]methanimine is sourced from PubChem (CID 143369577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).