N-[6-chloro-2-[methyl-[3-(methylamino)propyl]amino]quinolin-5-yl]-2-[4-(trifluoromethyl)cyclohexyl]acetamide;dihydrochloride

C23H32Cl3F3N4O — CID 11341758

IUPACN-[6-chloro-2-[methyl-[3-(methylamino)propyl]amino]quinolin-5-yl]-2-[4-(trifluoromethyl)cyclohexyl]acetamide;dihydrochloride
SMILESCNCCCN(C)c1ccc2c(NC(=O)CC3CCC(C(F)(F)F)CC3)c(Cl)ccc2n1.Cl.Cl
InChIInChI=1S/C23H30ClF3N4O.2ClH/c1-28-12-3-13-31(2)20-11-8-17-19(29-20)10-9-18(24)22(17)30-21(32)14-15-4-6-16(7-5-15)23(25,26)27;;/h8-11,15-16,28H,3-7,12-14H2,1-2H3,(H,30,32);2*1H
InChIKeyVRASWSKYEXWWRM-UHFFFAOYSA-N
MW543.89 g/mol
LogP6.47
Rot. Bonds8

About N-[6-chloro-2-[methyl-[3-(methylamino)propyl]amino]quinolin-5-yl]-2-[4-(trifluoromethyl)cyclohexyl]acetamide;dihydrochloride

N-[6-chloro-2-[methyl-[3-(methylamino)propyl]amino]quinolin-5-yl]-2-[4-(trifluoromethyl)cyclohexyl]acetamide;dihydrochloride (PubChem CID 11341758) has the molecular formula C23H32Cl3F3N4O and a molecular weight of 543.89 g/mol. Its IUPAC name is N-[6-chloro-2-[methyl-[3-(methylamino)propyl]amino]quinolin-5-yl]-2-[4-(trifluoromethyl)cyclohexyl]acetamide;dihydrochloride.

Molecular Properties

Compound NameN-[6-chloro-2-[methyl-[3-(methylamino)propyl]amino]quinolin-5-yl]-2-[4-(trifluoromethyl)cyclohexyl]acetamide;dihydrochloride
PubChem CID11341758
Molecular FormulaC23H32Cl3F3N4O
Molecular Weight543.89 g/mol
Exact Mass542.16
IUPAC NameN-[6-chloro-2-[methyl-[3-(methylamino)propyl]amino]quinolin-5-yl]-2-[4-(trifluoromethyl)cyclohexyl]acetamide;dihydrochloride
SMILESCNCCCN(C)c1ccc2c(NC(=O)CC3CCC(C(F)(F)F)CC3)c(Cl)ccc2n1.Cl.Cl
InChIInChI=1S/C23H30ClF3N4O.2ClH/c1-28-12-3-13-31(2)20-11-8-17-19(29-20)10-9-18(24)22(17)30-21(32)14-15-4-6-16(7-5-15)23(25,26)27;;/h8-11,15-16,28H,3-7,12-14H2,1-2H3,(H,30,32);2*1H
InChIKeyVRASWSKYEXWWRM-UHFFFAOYSA-N
XLogP6.47
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.89
LogP ≤ 56.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[6-chloro-2-[methyl-[3-(methylamino)propyl]amino]quinolin-5-yl]-2-[4-(trifluoromethyl)cyclohexyl]acetamide;dihydrochloride?
The IUPAC name of N-[6-chloro-2-[methyl-[3-(methylamino)propyl]amino]quinolin-5-yl]-2-[4-(trifluoromethyl)cyclohexyl]acetamide;dihydrochloride (CID 11341758) is N-[6-chloro-2-[methyl-[3-(methylamino)propyl]amino]quinolin-5-yl]-2-[4-(trifluoromethyl)cyclohexyl]acetamide;dihydrochloride.
What is the SMILES notation for N-[6-chloro-2-[methyl-[3-(methylamino)propyl]amino]quinolin-5-yl]-2-[4-(trifluoromethyl)cyclohexyl]acetamide;dihydrochloride?
The canonical SMILES for N-[6-chloro-2-[methyl-[3-(methylamino)propyl]amino]quinolin-5-yl]-2-[4-(trifluoromethyl)cyclohexyl]acetamide;dihydrochloride is CNCCCN(C)c1ccc2c(NC(=O)CC3CCC(C(F)(F)F)CC3)c(Cl)ccc2n1.Cl.Cl.
What is the InChIKey of N-[6-chloro-2-[methyl-[3-(methylamino)propyl]amino]quinolin-5-yl]-2-[4-(trifluoromethyl)cyclohexyl]acetamide;dihydrochloride?
The InChIKey is VRASWSKYEXWWRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30ClF3N4O.2ClH/c1-28-12-3-13-31(2)20-11-8-17-19(29-20)10-9-18(24)22(17)30-21(32)14-15-4-6-16(7-5-15)23(25,26)27;;/h8-11,15-16,28H,3-7,12-14H2,1-2H3,(H,30,32);2*1H.
What are the key properties of N-[6-chloro-2-[methyl-[3-(methylamino)propyl]amino]quinolin-5-yl]-2-[4-(trifluoromethyl)cyclohexyl]acetamide;dihydrochloride?
N-[6-chloro-2-[methyl-[3-(methylamino)propyl]amino]quinolin-5-yl]-2-[4-(trifluoromethyl)cyclohexyl]acetamide;dihydrochloride has a molecular weight of 543.89 g/mol, XLogP of 6.47, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-chloro-2-[methyl-[3-(methylamino)propyl]amino]quinolin-5-yl]-2-[4-(trifluoromethyl)cyclohexyl]acetamide;dihydrochloride is sourced from PubChem (CID 11341758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).