N-tert-butyl-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]-2-[2-methylpropyl-[3-(trifluoromethyl)phenyl]sulfonylamino]acetamide

C30H38F3N3O3S — CID 3413674

IUPACN-tert-butyl-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]-2-[2-methylpropyl-[3-(trifluoromethyl)phenyl]sulfonylamino]acetamide
SMILESCc1cccc(Cn2cccc2CN(C(=O)CN(CC(C)C)S(=O)(=O)c2cccc(C(F)(F)F)c2)C(C)(C)C)c1
InChIInChI=1S/C30H38F3N3O3S/c1-22(2)18-35(40(38,39)27-14-8-12-25(17-27)30(31,32)33)21-28(37)36(29(4,5)6)20-26-13-9-15-34(26)19-24-11-7-10-23(3)16-24/h7-17,22H,18-21H2,1-6H3
InChIKeyXEHPZCJETMOMTN-UHFFFAOYSA-N
MW577.71 g/mol
LogP6.34
Rot. Bonds10

About N-tert-butyl-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]-2-[2-methylpropyl-[3-(trifluoromethyl)phenyl]sulfonylamino]acetamide

N-tert-butyl-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]-2-[2-methylpropyl-[3-(trifluoromethyl)phenyl]sulfonylamino]acetamide (PubChem CID 3413674) has the molecular formula C30H38F3N3O3S and a molecular weight of 577.71 g/mol. Its IUPAC name is N-tert-butyl-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]-2-[2-methylpropyl-[3-(trifluoromethyl)phenyl]sulfonylamino]acetamide.

Molecular Properties

Compound NameN-tert-butyl-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]-2-[2-methylpropyl-[3-(trifluoromethyl)phenyl]sulfonylamino]acetamide
PubChem CID3413674
Molecular FormulaC30H38F3N3O3S
Molecular Weight577.71 g/mol
Exact Mass577.26
IUPAC NameN-tert-butyl-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]-2-[2-methylpropyl-[3-(trifluoromethyl)phenyl]sulfonylamino]acetamide
SMILESCc1cccc(Cn2cccc2CN(C(=O)CN(CC(C)C)S(=O)(=O)c2cccc(C(F)(F)F)c2)C(C)(C)C)c1
InChIInChI=1S/C30H38F3N3O3S/c1-22(2)18-35(40(38,39)27-14-8-12-25(17-27)30(31,32)33)21-28(37)36(29(4,5)6)20-26-13-9-15-34(26)19-24-11-7-10-23(3)16-24/h7-17,22H,18-21H2,1-6H3
InChIKeyXEHPZCJETMOMTN-UHFFFAOYSA-N
XLogP6.34
TPSA62.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.71
LogP ≤ 56.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]-2-[2-methylpropyl-[3-(trifluoromethyl)phenyl]sulfonylamino]acetamide?
The IUPAC name of N-tert-butyl-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]-2-[2-methylpropyl-[3-(trifluoromethyl)phenyl]sulfonylamino]acetamide (CID 3413674) is N-tert-butyl-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]-2-[2-methylpropyl-[3-(trifluoromethyl)phenyl]sulfonylamino]acetamide.
What is the SMILES notation for N-tert-butyl-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]-2-[2-methylpropyl-[3-(trifluoromethyl)phenyl]sulfonylamino]acetamide?
The canonical SMILES for N-tert-butyl-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]-2-[2-methylpropyl-[3-(trifluoromethyl)phenyl]sulfonylamino]acetamide is Cc1cccc(Cn2cccc2CN(C(=O)CN(CC(C)C)S(=O)(=O)c2cccc(C(F)(F)F)c2)C(C)(C)C)c1.
What is the InChIKey of N-tert-butyl-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]-2-[2-methylpropyl-[3-(trifluoromethyl)phenyl]sulfonylamino]acetamide?
The InChIKey is XEHPZCJETMOMTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38F3N3O3S/c1-22(2)18-35(40(38,39)27-14-8-12-25(17-27)30(31,32)33)21-28(37)36(29(4,5)6)20-26-13-9-15-34(26)19-24-11-7-10-23(3)16-24/h7-17,22H,18-21H2,1-6H3.
What are the key properties of N-tert-butyl-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]-2-[2-methylpropyl-[3-(trifluoromethyl)phenyl]sulfonylamino]acetamide?
N-tert-butyl-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]-2-[2-methylpropyl-[3-(trifluoromethyl)phenyl]sulfonylamino]acetamide has a molecular weight of 577.71 g/mol, XLogP of 6.34, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]-2-[2-methylpropyl-[3-(trifluoromethyl)phenyl]sulfonylamino]acetamide is sourced from PubChem (CID 3413674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).