9-[4-[4-(6-methylquinolin-2-yl)piperazin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)xanthene-9-carboxamide

C34H35F3N4O2 — CID 22636324

IUPAC9-[4-[4-(6-methylquinolin-2-yl)piperazin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)xanthene-9-carboxamide
SMILESCc1ccc2nc(N3CCN(CCCCC4(C(=O)NCC(F)(F)F)c5ccccc5Oc5ccccc54)CC3)ccc2c1
InChIInChI=1S/C34H35F3N4O2/c1-24-12-14-28-25(22-24)13-15-31(39-28)41-20-18-40(19-21-41)17-7-6-16-33(32(42)38-23-34(35,36)37)26-8-2-4-10-29(26)43-30-11-5-3-9-27(30)33/h2-5,8-15,22H,6-7,16-21,23H2,1H3,(H,38,42)
InChIKeyCQBOCVIAHBFGAH-UHFFFAOYSA-N
MW588.67 g/mol
LogP6.61
Rot. Bonds8

About 9-[4-[4-(6-methylquinolin-2-yl)piperazin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)xanthene-9-carboxamide

9-[4-[4-(6-methylquinolin-2-yl)piperazin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)xanthene-9-carboxamide (PubChem CID 22636324) has the molecular formula C34H35F3N4O2 and a molecular weight of 588.67 g/mol. Its IUPAC name is 9-[4-[4-(6-methylquinolin-2-yl)piperazin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)xanthene-9-carboxamide.

Molecular Properties

Compound Name9-[4-[4-(6-methylquinolin-2-yl)piperazin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)xanthene-9-carboxamide
PubChem CID22636324
Molecular FormulaC34H35F3N4O2
Molecular Weight588.67 g/mol
Exact Mass588.27
IUPAC Name9-[4-[4-(6-methylquinolin-2-yl)piperazin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)xanthene-9-carboxamide
SMILESCc1ccc2nc(N3CCN(CCCCC4(C(=O)NCC(F)(F)F)c5ccccc5Oc5ccccc54)CC3)ccc2c1
InChIInChI=1S/C34H35F3N4O2/c1-24-12-14-28-25(22-24)13-15-31(39-28)41-20-18-40(19-21-41)17-7-6-16-33(32(42)38-23-34(35,36)37)26-8-2-4-10-29(26)43-30-11-5-3-9-27(30)33/h2-5,8-15,22H,6-7,16-21,23H2,1H3,(H,38,42)
InChIKeyCQBOCVIAHBFGAH-UHFFFAOYSA-N
XLogP6.61
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.67
LogP ≤ 56.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 9-[4-[4-(6-methylquinolin-2-yl)piperazin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)xanthene-9-carboxamide?
The IUPAC name of 9-[4-[4-(6-methylquinolin-2-yl)piperazin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)xanthene-9-carboxamide (CID 22636324) is 9-[4-[4-(6-methylquinolin-2-yl)piperazin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)xanthene-9-carboxamide.
What is the SMILES notation for 9-[4-[4-(6-methylquinolin-2-yl)piperazin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)xanthene-9-carboxamide?
The canonical SMILES for 9-[4-[4-(6-methylquinolin-2-yl)piperazin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)xanthene-9-carboxamide is Cc1ccc2nc(N3CCN(CCCCC4(C(=O)NCC(F)(F)F)c5ccccc5Oc5ccccc54)CC3)ccc2c1.
What is the InChIKey of 9-[4-[4-(6-methylquinolin-2-yl)piperazin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)xanthene-9-carboxamide?
The InChIKey is CQBOCVIAHBFGAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35F3N4O2/c1-24-12-14-28-25(22-24)13-15-31(39-28)41-20-18-40(19-21-41)17-7-6-16-33(32(42)38-23-34(35,36)37)26-8-2-4-10-29(26)43-30-11-5-3-9-27(30)33/h2-5,8-15,22H,6-7,16-21,23H2,1H3,(H,38,42).
What are the key properties of 9-[4-[4-(6-methylquinolin-2-yl)piperazin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)xanthene-9-carboxamide?
9-[4-[4-(6-methylquinolin-2-yl)piperazin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)xanthene-9-carboxamide has a molecular weight of 588.67 g/mol, XLogP of 6.61, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-[4-(6-methylquinolin-2-yl)piperazin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)xanthene-9-carboxamide is sourced from PubChem (CID 22636324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).