3-(4-cyclopropylsulfonylpiperazin-1-yl)-N-[(3-nitrophenyl)methyl]-7-(trifluoromethyl)quinolin-5-amine

C24H24F3N5O4S — CID 52937323

IUPAC3-(4-cyclopropylsulfonylpiperazin-1-yl)-N-[(3-nitrophenyl)methyl]-7-(trifluoromethyl)quinolin-5-amine
SMILESO=[N+]([O-])c1cccc(CNc2cc(C(F)(F)F)cc3ncc(N4CCN(S(=O)(=O)C5CC5)CC4)cc23)c1
InChIInChI=1S/C24H24F3N5O4S/c25-24(26,27)17-11-22(28-14-16-2-1-3-18(10-16)32(33)34)21-13-19(15-29-23(21)12-17)30-6-8-31(9-7-30)37(35,36)20-4-5-20/h1-3,10-13,15,20,28H,4-9,14H2
InChIKeyGDGPHVHMEDBAMH-UHFFFAOYSA-N
MW535.55 g/mol
LogP4.39
Rot. Bonds7

About 3-(4-cyclopropylsulfonylpiperazin-1-yl)-N-[(3-nitrophenyl)methyl]-7-(trifluoromethyl)quinolin-5-amine

3-(4-cyclopropylsulfonylpiperazin-1-yl)-N-[(3-nitrophenyl)methyl]-7-(trifluoromethyl)quinolin-5-amine (PubChem CID 52937323) has the molecular formula C24H24F3N5O4S and a molecular weight of 535.55 g/mol. Its IUPAC name is 3-(4-cyclopropylsulfonylpiperazin-1-yl)-N-[(3-nitrophenyl)methyl]-7-(trifluoromethyl)quinolin-5-amine.

Molecular Properties

Compound Name3-(4-cyclopropylsulfonylpiperazin-1-yl)-N-[(3-nitrophenyl)methyl]-7-(trifluoromethyl)quinolin-5-amine
PubChem CID52937323
Molecular FormulaC24H24F3N5O4S
Molecular Weight535.55 g/mol
Exact Mass535.15
IUPAC Name3-(4-cyclopropylsulfonylpiperazin-1-yl)-N-[(3-nitrophenyl)methyl]-7-(trifluoromethyl)quinolin-5-amine
SMILESO=[N+]([O-])c1cccc(CNc2cc(C(F)(F)F)cc3ncc(N4CCN(S(=O)(=O)C5CC5)CC4)cc23)c1
InChIInChI=1S/C24H24F3N5O4S/c25-24(26,27)17-11-22(28-14-16-2-1-3-18(10-16)32(33)34)21-13-19(15-29-23(21)12-17)30-6-8-31(9-7-30)37(35,36)20-4-5-20/h1-3,10-13,15,20,28H,4-9,14H2
InChIKeyGDGPHVHMEDBAMH-UHFFFAOYSA-N
XLogP4.39
TPSA108.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.55
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-cyclopropylsulfonylpiperazin-1-yl)-N-[(3-nitrophenyl)methyl]-7-(trifluoromethyl)quinolin-5-amine?
The IUPAC name of 3-(4-cyclopropylsulfonylpiperazin-1-yl)-N-[(3-nitrophenyl)methyl]-7-(trifluoromethyl)quinolin-5-amine (CID 52937323) is 3-(4-cyclopropylsulfonylpiperazin-1-yl)-N-[(3-nitrophenyl)methyl]-7-(trifluoromethyl)quinolin-5-amine.
What is the SMILES notation for 3-(4-cyclopropylsulfonylpiperazin-1-yl)-N-[(3-nitrophenyl)methyl]-7-(trifluoromethyl)quinolin-5-amine?
The canonical SMILES for 3-(4-cyclopropylsulfonylpiperazin-1-yl)-N-[(3-nitrophenyl)methyl]-7-(trifluoromethyl)quinolin-5-amine is O=[N+]([O-])c1cccc(CNc2cc(C(F)(F)F)cc3ncc(N4CCN(S(=O)(=O)C5CC5)CC4)cc23)c1.
What is the InChIKey of 3-(4-cyclopropylsulfonylpiperazin-1-yl)-N-[(3-nitrophenyl)methyl]-7-(trifluoromethyl)quinolin-5-amine?
The InChIKey is GDGPHVHMEDBAMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F3N5O4S/c25-24(26,27)17-11-22(28-14-16-2-1-3-18(10-16)32(33)34)21-13-19(15-29-23(21)12-17)30-6-8-31(9-7-30)37(35,36)20-4-5-20/h1-3,10-13,15,20,28H,4-9,14H2.
What are the key properties of 3-(4-cyclopropylsulfonylpiperazin-1-yl)-N-[(3-nitrophenyl)methyl]-7-(trifluoromethyl)quinolin-5-amine?
3-(4-cyclopropylsulfonylpiperazin-1-yl)-N-[(3-nitrophenyl)methyl]-7-(trifluoromethyl)quinolin-5-amine has a molecular weight of 535.55 g/mol, XLogP of 4.39, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-cyclopropylsulfonylpiperazin-1-yl)-N-[(3-nitrophenyl)methyl]-7-(trifluoromethyl)quinolin-5-amine is sourced from PubChem (CID 52937323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).