4-[4-(4-methylsulfonylpiperazin-1-yl)-3-(trifluoromethyl)anilino]-6-quinolin-3-ylquinoline-3-carboxamide

C31H27F3N6O3S — CID 127035185

IUPAC4-[4-(4-methylsulfonylpiperazin-1-yl)-3-(trifluoromethyl)anilino]-6-quinolin-3-ylquinoline-3-carboxamide
SMILESCS(=O)(=O)N1CCN(c2ccc(Nc3c(C(N)=O)cnc4ccc(-c5cnc6ccccc6c5)cc34)cc2C(F)(F)F)CC1
InChIInChI=1S/C31H27F3N6O3S/c1-44(42,43)40-12-10-39(11-13-40)28-9-7-22(16-25(28)31(32,33)34)38-29-23-15-19(6-8-27(23)37-18-24(29)30(35)41)21-14-20-4-2-3-5-26(20)36-17-21/h2-9,14-18H,10-13H2,1H3,(H2,35,41)(H,37,38)
InChIKeyVUAMAALAYOUVOU-UHFFFAOYSA-N
MW620.66 g/mol
LogP5.39
Rot. Bonds6

About 4-[4-(4-methylsulfonylpiperazin-1-yl)-3-(trifluoromethyl)anilino]-6-quinolin-3-ylquinoline-3-carboxamide

4-[4-(4-methylsulfonylpiperazin-1-yl)-3-(trifluoromethyl)anilino]-6-quinolin-3-ylquinoline-3-carboxamide (PubChem CID 127035185) has the molecular formula C31H27F3N6O3S and a molecular weight of 620.66 g/mol. Its IUPAC name is 4-[4-(4-methylsulfonylpiperazin-1-yl)-3-(trifluoromethyl)anilino]-6-quinolin-3-ylquinoline-3-carboxamide.

Molecular Properties

Compound Name4-[4-(4-methylsulfonylpiperazin-1-yl)-3-(trifluoromethyl)anilino]-6-quinolin-3-ylquinoline-3-carboxamide
PubChem CID127035185
Molecular FormulaC31H27F3N6O3S
Molecular Weight620.66 g/mol
Exact Mass620.18
IUPAC Name4-[4-(4-methylsulfonylpiperazin-1-yl)-3-(trifluoromethyl)anilino]-6-quinolin-3-ylquinoline-3-carboxamide
SMILESCS(=O)(=O)N1CCN(c2ccc(Nc3c(C(N)=O)cnc4ccc(-c5cnc6ccccc6c5)cc34)cc2C(F)(F)F)CC1
InChIInChI=1S/C31H27F3N6O3S/c1-44(42,43)40-12-10-39(11-13-40)28-9-7-22(16-25(28)31(32,33)34)38-29-23-15-19(6-8-27(23)37-18-24(29)30(35)41)21-14-20-4-2-3-5-26(20)36-17-21/h2-9,14-18H,10-13H2,1H3,(H2,35,41)(H,37,38)
InChIKeyVUAMAALAYOUVOU-UHFFFAOYSA-N
XLogP5.39
TPSA121.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.66
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-methylsulfonylpiperazin-1-yl)-3-(trifluoromethyl)anilino]-6-quinolin-3-ylquinoline-3-carboxamide?
The IUPAC name of 4-[4-(4-methylsulfonylpiperazin-1-yl)-3-(trifluoromethyl)anilino]-6-quinolin-3-ylquinoline-3-carboxamide (CID 127035185) is 4-[4-(4-methylsulfonylpiperazin-1-yl)-3-(trifluoromethyl)anilino]-6-quinolin-3-ylquinoline-3-carboxamide.
What is the SMILES notation for 4-[4-(4-methylsulfonylpiperazin-1-yl)-3-(trifluoromethyl)anilino]-6-quinolin-3-ylquinoline-3-carboxamide?
The canonical SMILES for 4-[4-(4-methylsulfonylpiperazin-1-yl)-3-(trifluoromethyl)anilino]-6-quinolin-3-ylquinoline-3-carboxamide is CS(=O)(=O)N1CCN(c2ccc(Nc3c(C(N)=O)cnc4ccc(-c5cnc6ccccc6c5)cc34)cc2C(F)(F)F)CC1.
What is the InChIKey of 4-[4-(4-methylsulfonylpiperazin-1-yl)-3-(trifluoromethyl)anilino]-6-quinolin-3-ylquinoline-3-carboxamide?
The InChIKey is VUAMAALAYOUVOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27F3N6O3S/c1-44(42,43)40-12-10-39(11-13-40)28-9-7-22(16-25(28)31(32,33)34)38-29-23-15-19(6-8-27(23)37-18-24(29)30(35)41)21-14-20-4-2-3-5-26(20)36-17-21/h2-9,14-18H,10-13H2,1H3,(H2,35,41)(H,37,38).
What are the key properties of 4-[4-(4-methylsulfonylpiperazin-1-yl)-3-(trifluoromethyl)anilino]-6-quinolin-3-ylquinoline-3-carboxamide?
4-[4-(4-methylsulfonylpiperazin-1-yl)-3-(trifluoromethyl)anilino]-6-quinolin-3-ylquinoline-3-carboxamide has a molecular weight of 620.66 g/mol, XLogP of 5.39, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-methylsulfonylpiperazin-1-yl)-3-(trifluoromethyl)anilino]-6-quinolin-3-ylquinoline-3-carboxamide is sourced from PubChem (CID 127035185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).