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

C32H27F3N6O2 — CID 127035981

IUPAC4-[4-(4-acetylpiperazin-1-yl)-3-(trifluoromethyl)anilino]-6-quinolin-3-ylquinoline-3-carboxamide
SMILESCC(=O)N1CCN(c2ccc(Nc3c(C(N)=O)cnc4ccc(-c5cnc6ccccc6c5)cc34)cc2C(F)(F)F)CC1
InChIInChI=1S/C32H27F3N6O2/c1-19(42)40-10-12-41(13-11-40)29-9-7-23(16-26(29)32(33,34)35)39-30-24-15-20(6-8-28(24)38-18-25(30)31(36)43)22-14-21-4-2-3-5-27(21)37-17-22/h2-9,14-18H,10-13H2,1H3,(H2,36,43)(H,38,39)
InChIKeyZXCABQMRPVVKSS-UHFFFAOYSA-N
MW584.60 g/mol
LogP5.98
Rot. Bonds5

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

4-[4-(4-acetylpiperazin-1-yl)-3-(trifluoromethyl)anilino]-6-quinolin-3-ylquinoline-3-carboxamide (PubChem CID 127035981) has the molecular formula C32H27F3N6O2 and a molecular weight of 584.60 g/mol. Its IUPAC name is 4-[4-(4-acetylpiperazin-1-yl)-3-(trifluoromethyl)anilino]-6-quinolin-3-ylquinoline-3-carboxamide.

Molecular Properties

Compound Name4-[4-(4-acetylpiperazin-1-yl)-3-(trifluoromethyl)anilino]-6-quinolin-3-ylquinoline-3-carboxamide
PubChem CID127035981
Molecular FormulaC32H27F3N6O2
Molecular Weight584.60 g/mol
Exact Mass584.21
IUPAC Name4-[4-(4-acetylpiperazin-1-yl)-3-(trifluoromethyl)anilino]-6-quinolin-3-ylquinoline-3-carboxamide
SMILESCC(=O)N1CCN(c2ccc(Nc3c(C(N)=O)cnc4ccc(-c5cnc6ccccc6c5)cc34)cc2C(F)(F)F)CC1
InChIInChI=1S/C32H27F3N6O2/c1-19(42)40-10-12-41(13-11-40)29-9-7-23(16-26(29)32(33,34)35)39-30-24-15-20(6-8-28(24)38-18-25(30)31(36)43)22-14-21-4-2-3-5-27(21)37-17-22/h2-9,14-18H,10-13H2,1H3,(H2,36,43)(H,38,39)
InChIKeyZXCABQMRPVVKSS-UHFFFAOYSA-N
XLogP5.98
TPSA104.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.60
LogP ≤ 55.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-acetylpiperazin-1-yl)-3-(trifluoromethyl)anilino]-6-quinolin-3-ylquinoline-3-carboxamide?
The IUPAC name of 4-[4-(4-acetylpiperazin-1-yl)-3-(trifluoromethyl)anilino]-6-quinolin-3-ylquinoline-3-carboxamide (CID 127035981) is 4-[4-(4-acetylpiperazin-1-yl)-3-(trifluoromethyl)anilino]-6-quinolin-3-ylquinoline-3-carboxamide.
What is the SMILES notation for 4-[4-(4-acetylpiperazin-1-yl)-3-(trifluoromethyl)anilino]-6-quinolin-3-ylquinoline-3-carboxamide?
The canonical SMILES for 4-[4-(4-acetylpiperazin-1-yl)-3-(trifluoromethyl)anilino]-6-quinolin-3-ylquinoline-3-carboxamide is CC(=O)N1CCN(c2ccc(Nc3c(C(N)=O)cnc4ccc(-c5cnc6ccccc6c5)cc34)cc2C(F)(F)F)CC1.
What is the InChIKey of 4-[4-(4-acetylpiperazin-1-yl)-3-(trifluoromethyl)anilino]-6-quinolin-3-ylquinoline-3-carboxamide?
The InChIKey is ZXCABQMRPVVKSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27F3N6O2/c1-19(42)40-10-12-41(13-11-40)29-9-7-23(16-26(29)32(33,34)35)39-30-24-15-20(6-8-28(24)38-18-25(30)31(36)43)22-14-21-4-2-3-5-27(21)37-17-22/h2-9,14-18H,10-13H2,1H3,(H2,36,43)(H,38,39).
What are the key properties of 4-[4-(4-acetylpiperazin-1-yl)-3-(trifluoromethyl)anilino]-6-quinolin-3-ylquinoline-3-carboxamide?
4-[4-(4-acetylpiperazin-1-yl)-3-(trifluoromethyl)anilino]-6-quinolin-3-ylquinoline-3-carboxamide has a molecular weight of 584.60 g/mol, XLogP of 5.98, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-acetylpiperazin-1-yl)-3-(trifluoromethyl)anilino]-6-quinolin-3-ylquinoline-3-carboxamide is sourced from PubChem (CID 127035981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).