2,2-dimethyl-N-[4-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-6-quinolin-3-ylquinolin-3-yl]propanamide;hydrochloride

C34H34ClF3N6O — CID 127032911

IUPAC2,2-dimethyl-N-[4-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-6-quinolin-3-ylquinolin-3-yl]propanamide;hydrochloride
SMILESCC(C)(C)C(=O)Nc1cnc2ccc(-c3cnc4ccccc4c3)cc2c1Nc1ccc(N2CCNCC2)c(C(F)(F)F)c1.Cl
InChIInChI=1S/C34H33F3N6O.ClH/c1-33(2,3)32(44)42-29-20-40-28-10-8-21(23-16-22-6-4-5-7-27(22)39-19-23)17-25(28)31(29)41-24-9-11-30(26(18-24)34(35,36)37)43-14-12-38-13-15-43;/h4-11,16-20,38H,12-15H2,1-3H3,(H,40,41)(H,42,44);1H
InChIKeyMEFUKBJEQZMAAQ-UHFFFAOYSA-N
MW635.13 g/mol
LogP8.03
Rot. Bonds5

About 2,2-dimethyl-N-[4-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-6-quinolin-3-ylquinolin-3-yl]propanamide;hydrochloride

2,2-dimethyl-N-[4-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-6-quinolin-3-ylquinolin-3-yl]propanamide;hydrochloride (PubChem CID 127032911) has the molecular formula C34H34ClF3N6O and a molecular weight of 635.13 g/mol. Its IUPAC name is 2,2-dimethyl-N-[4-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-6-quinolin-3-ylquinolin-3-yl]propanamide;hydrochloride.

Molecular Properties

Compound Name2,2-dimethyl-N-[4-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-6-quinolin-3-ylquinolin-3-yl]propanamide;hydrochloride
PubChem CID127032911
Molecular FormulaC34H34ClF3N6O
Molecular Weight635.13 g/mol
Exact Mass634.24
IUPAC Name2,2-dimethyl-N-[4-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-6-quinolin-3-ylquinolin-3-yl]propanamide;hydrochloride
SMILESCC(C)(C)C(=O)Nc1cnc2ccc(-c3cnc4ccccc4c3)cc2c1Nc1ccc(N2CCNCC2)c(C(F)(F)F)c1.Cl
InChIInChI=1S/C34H33F3N6O.ClH/c1-33(2,3)32(44)42-29-20-40-28-10-8-21(23-16-22-6-4-5-7-27(22)39-19-23)17-25(28)31(29)41-24-9-11-30(26(18-24)34(35,36)37)43-14-12-38-13-15-43;/h4-11,16-20,38H,12-15H2,1-3H3,(H,40,41)(H,42,44);1H
InChIKeyMEFUKBJEQZMAAQ-UHFFFAOYSA-N
XLogP8.03
TPSA82.18 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.13
LogP ≤ 58.03
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 2,2-dimethyl-N-[4-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-6-quinolin-3-ylquinolin-3-yl]propanamide;hydrochloride?
The IUPAC name of 2,2-dimethyl-N-[4-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-6-quinolin-3-ylquinolin-3-yl]propanamide;hydrochloride (CID 127032911) is 2,2-dimethyl-N-[4-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-6-quinolin-3-ylquinolin-3-yl]propanamide;hydrochloride.
What is the SMILES notation for 2,2-dimethyl-N-[4-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-6-quinolin-3-ylquinolin-3-yl]propanamide;hydrochloride?
The canonical SMILES for 2,2-dimethyl-N-[4-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-6-quinolin-3-ylquinolin-3-yl]propanamide;hydrochloride is CC(C)(C)C(=O)Nc1cnc2ccc(-c3cnc4ccccc4c3)cc2c1Nc1ccc(N2CCNCC2)c(C(F)(F)F)c1.Cl.
What is the InChIKey of 2,2-dimethyl-N-[4-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-6-quinolin-3-ylquinolin-3-yl]propanamide;hydrochloride?
The InChIKey is MEFUKBJEQZMAAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33F3N6O.ClH/c1-33(2,3)32(44)42-29-20-40-28-10-8-21(23-16-22-6-4-5-7-27(22)39-19-23)17-25(28)31(29)41-24-9-11-30(26(18-24)34(35,36)37)43-14-12-38-13-15-43;/h4-11,16-20,38H,12-15H2,1-3H3,(H,40,41)(H,42,44);1H.
What are the key properties of 2,2-dimethyl-N-[4-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-6-quinolin-3-ylquinolin-3-yl]propanamide;hydrochloride?
2,2-dimethyl-N-[4-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-6-quinolin-3-ylquinolin-3-yl]propanamide;hydrochloride has a molecular weight of 635.13 g/mol, XLogP of 8.03, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-N-[4-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-6-quinolin-3-ylquinolin-3-yl]propanamide;hydrochloride is sourced from PubChem (CID 127032911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).