4-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-6-quinolin-3-ylquinoline-3-carboxamide;hydrochloride

C30H26ClF3N6O — CID 127035425

IUPAC4-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-6-quinolin-3-ylquinoline-3-carboxamide;hydrochloride
SMILESCl.NC(=O)c1cnc2ccc(-c3cnc4ccccc4c3)cc2c1Nc1ccc(N2CCNCC2)c(C(F)(F)F)c1
InChIInChI=1S/C30H25F3N6O.ClH/c31-30(32,33)24-15-21(6-8-27(24)39-11-9-35-10-12-39)38-28-22-14-18(5-7-26(22)37-17-23(28)29(34)40)20-13-19-3-1-2-4-25(19)36-16-20;/h1-8,13-17,35H,9-12H2,(H2,34,40)(H,37,38);1H
InChIKeyHHZIEIHPROHCFW-UHFFFAOYSA-N
MW579.03 g/mol
LogP6.14
Rot. Bonds5

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

4-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-6-quinolin-3-ylquinoline-3-carboxamide;hydrochloride (PubChem CID 127035425) has the molecular formula C30H26ClF3N6O and a molecular weight of 579.03 g/mol. Its IUPAC name is 4-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-6-quinolin-3-ylquinoline-3-carboxamide;hydrochloride.

Molecular Properties

Compound Name4-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-6-quinolin-3-ylquinoline-3-carboxamide;hydrochloride
PubChem CID127035425
Molecular FormulaC30H26ClF3N6O
Molecular Weight579.03 g/mol
Exact Mass578.18
IUPAC Name4-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-6-quinolin-3-ylquinoline-3-carboxamide;hydrochloride
SMILESCl.NC(=O)c1cnc2ccc(-c3cnc4ccccc4c3)cc2c1Nc1ccc(N2CCNCC2)c(C(F)(F)F)c1
InChIInChI=1S/C30H25F3N6O.ClH/c31-30(32,33)24-15-21(6-8-27(24)39-11-9-35-10-12-39)38-28-22-14-18(5-7-26(22)37-17-23(28)29(34)40)20-13-19-3-1-2-4-25(19)36-16-20;/h1-8,13-17,35H,9-12H2,(H2,34,40)(H,37,38);1H
InChIKeyHHZIEIHPROHCFW-UHFFFAOYSA-N
XLogP6.14
TPSA96.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.03
LogP ≤ 56.14
H-Bond Donors ≤ 53
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-piperazin-1-yl-3-(trifluoromethyl)anilino]-6-quinolin-3-ylquinoline-3-carboxamide;hydrochloride?
The IUPAC name of 4-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-6-quinolin-3-ylquinoline-3-carboxamide;hydrochloride (CID 127035425) is 4-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-6-quinolin-3-ylquinoline-3-carboxamide;hydrochloride.
What is the SMILES notation for 4-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-6-quinolin-3-ylquinoline-3-carboxamide;hydrochloride?
The canonical SMILES for 4-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-6-quinolin-3-ylquinoline-3-carboxamide;hydrochloride is Cl.NC(=O)c1cnc2ccc(-c3cnc4ccccc4c3)cc2c1Nc1ccc(N2CCNCC2)c(C(F)(F)F)c1.
What is the InChIKey of 4-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-6-quinolin-3-ylquinoline-3-carboxamide;hydrochloride?
The InChIKey is HHZIEIHPROHCFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25F3N6O.ClH/c31-30(32,33)24-15-21(6-8-27(24)39-11-9-35-10-12-39)38-28-22-14-18(5-7-26(22)37-17-23(28)29(34)40)20-13-19-3-1-2-4-25(19)36-16-20;/h1-8,13-17,35H,9-12H2,(H2,34,40)(H,37,38);1H.
What are the key properties of 4-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-6-quinolin-3-ylquinoline-3-carboxamide;hydrochloride?
4-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-6-quinolin-3-ylquinoline-3-carboxamide;hydrochloride has a molecular weight of 579.03 g/mol, XLogP of 6.14, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-6-quinolin-3-ylquinoline-3-carboxamide;hydrochloride is sourced from PubChem (CID 127035425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).