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

C31H28ClF3N6O — CID 127035790

IUPACN-methyl-4-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-6-quinolin-3-ylquinoline-3-carboxamide;hydrochloride
SMILESCNC(=O)c1cnc2ccc(-c3cnc4ccccc4c3)cc2c1Nc1ccc(N2CCNCC2)c(C(F)(F)F)c1.Cl
InChIInChI=1S/C31H27F3N6O.ClH/c1-35-30(41)24-18-38-27-8-6-19(21-14-20-4-2-3-5-26(20)37-17-21)15-23(27)29(24)39-22-7-9-28(25(16-22)31(32,33)34)40-12-10-36-11-13-40;/h2-9,14-18,36H,10-13H2,1H3,(H,35,41)(H,38,39);1H
InChIKeyHNVJNSWNDSIIMR-UHFFFAOYSA-N
MW593.05 g/mol
LogP6.40
Rot. Bonds5

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

N-methyl-4-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-6-quinolin-3-ylquinoline-3-carboxamide;hydrochloride (PubChem CID 127035790) has the molecular formula C31H28ClF3N6O and a molecular weight of 593.05 g/mol. Its IUPAC name is N-methyl-4-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-6-quinolin-3-ylquinoline-3-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-methyl-4-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-6-quinolin-3-ylquinoline-3-carboxamide;hydrochloride
PubChem CID127035790
Molecular FormulaC31H28ClF3N6O
Molecular Weight593.05 g/mol
Exact Mass592.20
IUPAC NameN-methyl-4-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-6-quinolin-3-ylquinoline-3-carboxamide;hydrochloride
SMILESCNC(=O)c1cnc2ccc(-c3cnc4ccccc4c3)cc2c1Nc1ccc(N2CCNCC2)c(C(F)(F)F)c1.Cl
InChIInChI=1S/C31H27F3N6O.ClH/c1-35-30(41)24-18-38-27-8-6-19(21-14-20-4-2-3-5-26(20)37-17-21)15-23(27)29(24)39-22-7-9-28(25(16-22)31(32,33)34)40-12-10-36-11-13-40;/h2-9,14-18,36H,10-13H2,1H3,(H,35,41)(H,38,39);1H
InChIKeyHNVJNSWNDSIIMR-UHFFFAOYSA-N
XLogP6.40
TPSA82.18 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.05
LogP ≤ 56.40
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 N-methyl-4-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-6-quinolin-3-ylquinoline-3-carboxamide;hydrochloride?
The IUPAC name of N-methyl-4-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-6-quinolin-3-ylquinoline-3-carboxamide;hydrochloride (CID 127035790) is N-methyl-4-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-6-quinolin-3-ylquinoline-3-carboxamide;hydrochloride.
What is the SMILES notation for N-methyl-4-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-6-quinolin-3-ylquinoline-3-carboxamide;hydrochloride?
The canonical SMILES for N-methyl-4-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-6-quinolin-3-ylquinoline-3-carboxamide;hydrochloride is CNC(=O)c1cnc2ccc(-c3cnc4ccccc4c3)cc2c1Nc1ccc(N2CCNCC2)c(C(F)(F)F)c1.Cl.
What is the InChIKey of N-methyl-4-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-6-quinolin-3-ylquinoline-3-carboxamide;hydrochloride?
The InChIKey is HNVJNSWNDSIIMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27F3N6O.ClH/c1-35-30(41)24-18-38-27-8-6-19(21-14-20-4-2-3-5-26(20)37-17-21)15-23(27)29(24)39-22-7-9-28(25(16-22)31(32,33)34)40-12-10-36-11-13-40;/h2-9,14-18,36H,10-13H2,1H3,(H,35,41)(H,38,39);1H.
What are the key properties of N-methyl-4-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-6-quinolin-3-ylquinoline-3-carboxamide;hydrochloride?
N-methyl-4-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-6-quinolin-3-ylquinoline-3-carboxamide;hydrochloride has a molecular weight of 593.05 g/mol, XLogP of 6.40, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-6-quinolin-3-ylquinoline-3-carboxamide;hydrochloride is sourced from PubChem (CID 127035790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).