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

C23H30ClF3N4O — CID 11341759

IUPACN-[6-chloro-2-[methyl-[3-(methylamino)propyl]amino]quinolin-5-yl]-2-[4-(trifluoromethyl)cyclohexyl]acetamide
SMILESCNCCCN(C)c1ccc2c(NC(=O)CC3CCC(C(F)(F)F)CC3)c(Cl)ccc2n1
InChIInChI=1S/C23H30ClF3N4O/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)
InChIKeyHNWIKNXGLNWKLF-UHFFFAOYSA-N
MW470.97 g/mol
LogP5.63
Rot. Bonds8

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

N-[6-chloro-2-[methyl-[3-(methylamino)propyl]amino]quinolin-5-yl]-2-[4-(trifluoromethyl)cyclohexyl]acetamide (PubChem CID 11341759) has the molecular formula C23H30ClF3N4O and a molecular weight of 470.97 g/mol. Its IUPAC name is N-[6-chloro-2-[methyl-[3-(methylamino)propyl]amino]quinolin-5-yl]-2-[4-(trifluoromethyl)cyclohexyl]acetamide.

Molecular Properties

Compound NameN-[6-chloro-2-[methyl-[3-(methylamino)propyl]amino]quinolin-5-yl]-2-[4-(trifluoromethyl)cyclohexyl]acetamide
PubChem CID11341759
Molecular FormulaC23H30ClF3N4O
Molecular Weight470.97 g/mol
Exact Mass470.21
IUPAC NameN-[6-chloro-2-[methyl-[3-(methylamino)propyl]amino]quinolin-5-yl]-2-[4-(trifluoromethyl)cyclohexyl]acetamide
SMILESCNCCCN(C)c1ccc2c(NC(=O)CC3CCC(C(F)(F)F)CC3)c(Cl)ccc2n1
InChIInChI=1S/C23H30ClF3N4O/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)
InChIKeyHNWIKNXGLNWKLF-UHFFFAOYSA-N
XLogP5.63
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.97
LogP ≤ 55.63
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?
The IUPAC name of N-[6-chloro-2-[methyl-[3-(methylamino)propyl]amino]quinolin-5-yl]-2-[4-(trifluoromethyl)cyclohexyl]acetamide (CID 11341759) is N-[6-chloro-2-[methyl-[3-(methylamino)propyl]amino]quinolin-5-yl]-2-[4-(trifluoromethyl)cyclohexyl]acetamide.
What is the SMILES notation for N-[6-chloro-2-[methyl-[3-(methylamino)propyl]amino]quinolin-5-yl]-2-[4-(trifluoromethyl)cyclohexyl]acetamide?
The canonical SMILES for N-[6-chloro-2-[methyl-[3-(methylamino)propyl]amino]quinolin-5-yl]-2-[4-(trifluoromethyl)cyclohexyl]acetamide is CNCCCN(C)c1ccc2c(NC(=O)CC3CCC(C(F)(F)F)CC3)c(Cl)ccc2n1.
What is the InChIKey of N-[6-chloro-2-[methyl-[3-(methylamino)propyl]amino]quinolin-5-yl]-2-[4-(trifluoromethyl)cyclohexyl]acetamide?
The InChIKey is HNWIKNXGLNWKLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30ClF3N4O/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).
What are the key properties of N-[6-chloro-2-[methyl-[3-(methylamino)propyl]amino]quinolin-5-yl]-2-[4-(trifluoromethyl)cyclohexyl]acetamide?
N-[6-chloro-2-[methyl-[3-(methylamino)propyl]amino]quinolin-5-yl]-2-[4-(trifluoromethyl)cyclohexyl]acetamide has a molecular weight of 470.97 g/mol, XLogP of 5.63, 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 is sourced from PubChem (CID 11341759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).