8-chloro-N,N-dimethyl-4-[3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propylamino]quinoline-3-carboxamide

C27H31ClF3N5O2 — CID 10530686

IUPAC8-chloro-N,N-dimethyl-4-[3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propylamino]quinoline-3-carboxamide
SMILESCN(C)C(=O)c1cnc2c(Cl)cccc2c1NCCCN1CCN(c2ccccc2OCC(F)(F)F)CC1
InChIInChI=1S/C27H31ClF3N5O2/c1-34(2)26(37)20-17-33-25-19(7-5-8-21(25)28)24(20)32-11-6-12-35-13-15-36(16-14-35)22-9-3-4-10-23(22)38-18-27(29,30)31/h3-5,7-10,17H,6,11-16,18H2,1-2H3,(H,32,33)
InChIKeyGCDVKULSRAUNGQ-UHFFFAOYSA-N
MW550.03 g/mol
LogP5.16
Rot. Bonds9

About 8-chloro-N,N-dimethyl-4-[3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propylamino]quinoline-3-carboxamide

8-chloro-N,N-dimethyl-4-[3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propylamino]quinoline-3-carboxamide (PubChem CID 10530686) has the molecular formula C27H31ClF3N5O2 and a molecular weight of 550.03 g/mol. Its IUPAC name is 8-chloro-N,N-dimethyl-4-[3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propylamino]quinoline-3-carboxamide.

Molecular Properties

Compound Name8-chloro-N,N-dimethyl-4-[3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propylamino]quinoline-3-carboxamide
PubChem CID10530686
Molecular FormulaC27H31ClF3N5O2
Molecular Weight550.03 g/mol
Exact Mass549.21
IUPAC Name8-chloro-N,N-dimethyl-4-[3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propylamino]quinoline-3-carboxamide
SMILESCN(C)C(=O)c1cnc2c(Cl)cccc2c1NCCCN1CCN(c2ccccc2OCC(F)(F)F)CC1
InChIInChI=1S/C27H31ClF3N5O2/c1-34(2)26(37)20-17-33-25-19(7-5-8-21(25)28)24(20)32-11-6-12-35-13-15-36(16-14-35)22-9-3-4-10-23(22)38-18-27(29,30)31/h3-5,7-10,17H,6,11-16,18H2,1-2H3,(H,32,33)
InChIKeyGCDVKULSRAUNGQ-UHFFFAOYSA-N
XLogP5.16
TPSA60.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.03
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 8-chloro-N,N-dimethyl-4-[3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propylamino]quinoline-3-carboxamide?
The IUPAC name of 8-chloro-N,N-dimethyl-4-[3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propylamino]quinoline-3-carboxamide (CID 10530686) is 8-chloro-N,N-dimethyl-4-[3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propylamino]quinoline-3-carboxamide.
What is the SMILES notation for 8-chloro-N,N-dimethyl-4-[3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propylamino]quinoline-3-carboxamide?
The canonical SMILES for 8-chloro-N,N-dimethyl-4-[3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propylamino]quinoline-3-carboxamide is CN(C)C(=O)c1cnc2c(Cl)cccc2c1NCCCN1CCN(c2ccccc2OCC(F)(F)F)CC1.
What is the InChIKey of 8-chloro-N,N-dimethyl-4-[3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propylamino]quinoline-3-carboxamide?
The InChIKey is GCDVKULSRAUNGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31ClF3N5O2/c1-34(2)26(37)20-17-33-25-19(7-5-8-21(25)28)24(20)32-11-6-12-35-13-15-36(16-14-35)22-9-3-4-10-23(22)38-18-27(29,30)31/h3-5,7-10,17H,6,11-16,18H2,1-2H3,(H,32,33).
What are the key properties of 8-chloro-N,N-dimethyl-4-[3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propylamino]quinoline-3-carboxamide?
8-chloro-N,N-dimethyl-4-[3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propylamino]quinoline-3-carboxamide has a molecular weight of 550.03 g/mol, XLogP of 5.16, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-N,N-dimethyl-4-[3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propylamino]quinoline-3-carboxamide is sourced from PubChem (CID 10530686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).