9-[3-[4-[3-oxo-2-(1-phenylethyl)-1H-isoindol-5-yl]piperazin-1-yl]propyl]-N-(2,2,2-trifluoroethyl)xanthene-9-carboxamide

C39H39F3N4O3 — CID 22180635

IUPAC9-[3-[4-[3-oxo-2-(1-phenylethyl)-1H-isoindol-5-yl]piperazin-1-yl]propyl]-N-(2,2,2-trifluoroethyl)xanthene-9-carboxamide
SMILESCC(c1ccccc1)N1Cc2ccc(N3CCN(CCCC4(C(=O)NCC(F)(F)F)c5ccccc5Oc5ccccc54)CC3)cc2C1=O
InChIInChI=1S/C39H39F3N4O3/c1-27(28-10-3-2-4-11-28)46-25-29-16-17-30(24-31(29)36(46)47)45-22-20-44(21-23-45)19-9-18-38(37(48)43-26-39(40,41)42)32-12-5-7-14-34(32)49-35-15-8-6-13-33(35)38/h2-8,10-17,24,27H,9,18-23,25-26H2,1H3,(H,43,48)
InChIKeyIRMSHXYQJVNBAN-UHFFFAOYSA-N
MW668.76 g/mol
LogP7.08
Rot. Bonds9

About 9-[3-[4-[3-oxo-2-(1-phenylethyl)-1H-isoindol-5-yl]piperazin-1-yl]propyl]-N-(2,2,2-trifluoroethyl)xanthene-9-carboxamide

9-[3-[4-[3-oxo-2-(1-phenylethyl)-1H-isoindol-5-yl]piperazin-1-yl]propyl]-N-(2,2,2-trifluoroethyl)xanthene-9-carboxamide (PubChem CID 22180635) has the molecular formula C39H39F3N4O3 and a molecular weight of 668.76 g/mol. Its IUPAC name is 9-[3-[4-[3-oxo-2-(1-phenylethyl)-1H-isoindol-5-yl]piperazin-1-yl]propyl]-N-(2,2,2-trifluoroethyl)xanthene-9-carboxamide.

Molecular Properties

Compound Name9-[3-[4-[3-oxo-2-(1-phenylethyl)-1H-isoindol-5-yl]piperazin-1-yl]propyl]-N-(2,2,2-trifluoroethyl)xanthene-9-carboxamide
PubChem CID22180635
Molecular FormulaC39H39F3N4O3
Molecular Weight668.76 g/mol
Exact Mass668.30
IUPAC Name9-[3-[4-[3-oxo-2-(1-phenylethyl)-1H-isoindol-5-yl]piperazin-1-yl]propyl]-N-(2,2,2-trifluoroethyl)xanthene-9-carboxamide
SMILESCC(c1ccccc1)N1Cc2ccc(N3CCN(CCCC4(C(=O)NCC(F)(F)F)c5ccccc5Oc5ccccc54)CC3)cc2C1=O
InChIInChI=1S/C39H39F3N4O3/c1-27(28-10-3-2-4-11-28)46-25-29-16-17-30(24-31(29)36(46)47)45-22-20-44(21-23-45)19-9-18-38(37(48)43-26-39(40,41)42)32-12-5-7-14-34(32)49-35-15-8-6-13-33(35)38/h2-8,10-17,24,27H,9,18-23,25-26H2,1H3,(H,43,48)
InChIKeyIRMSHXYQJVNBAN-UHFFFAOYSA-N
XLogP7.08
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.76
LogP ≤ 57.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Related Compounds

9-[3-[4-[2-[(3-fluorophenyl)methyl]-3-oxo-1H-isoindol-5-yl]piperazin-1-yl]propyl]-N-(2,2,2-trifluoroethyl)xanthene-9-carboxamide
CID 22180444
9-[4-[4-[2-(oxan-2-ylmethyl)-1-oxo-3,4-dihydroisoquinolin-7-yl]piperazin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)xanthene-9-carboxamide
CID 22180231
9-[4-(4-phenylpiperazin-1-yl)butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide
CID 15475487
9-[3-[4-(2-cyclohexyl-1-oxo-3,4-dihydroisoquinolin-7-yl)piperazin-1-yl]propyl]-N-ethylxanthene-9-carboxamide
CID 22180416
9-[4-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)xanthene-9-carboxamide
CID 22636281
9-[4-[4-(6-methylquinolin-2-yl)piperazin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)xanthene-9-carboxamide
CID 22636324
9-[4-[4-(4-aminophenyl)piperazin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide;hydrochloride
CID 22640107
ethyl 4-[4-[4-[9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]butyl]piperazin-1-yl]-2-(trifluoromethyl)benzoate
CID 22180600
ethyl 2-chloro-4-[4-[4-[9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]butyl]piperazin-1-yl]benzoate
CID 22180630
N-(2,2,2-trifluoroethyl)-9-[4-[4-[3-[4-(trifluoromethyl)phenyl]phenyl]piperazin-1-yl]butyl]fluorene-9-carboxamide
CID 22640147
ethyl 4-[4-[4-[9-(2,2,2-trifluoroethylcarbamoyl)thioxanthen-9-yl]butyl]piperazin-1-yl]benzoate
CID 22180300
N-ethyl-9-[4-[4-[2-[(3-fluorophenyl)methyl]-3-oxo-1H-isoindol-5-yl]piperazin-1-yl]butyl]fluorene-9-carboxamide
CID 22180579

Frequently Asked Questions

What is the IUPAC name of 9-[3-[4-[3-oxo-2-(1-phenylethyl)-1H-isoindol-5-yl]piperazin-1-yl]propyl]-N-(2,2,2-trifluoroethyl)xanthene-9-carboxamide?
The IUPAC name of 9-[3-[4-[3-oxo-2-(1-phenylethyl)-1H-isoindol-5-yl]piperazin-1-yl]propyl]-N-(2,2,2-trifluoroethyl)xanthene-9-carboxamide (CID 22180635) is 9-[3-[4-[3-oxo-2-(1-phenylethyl)-1H-isoindol-5-yl]piperazin-1-yl]propyl]-N-(2,2,2-trifluoroethyl)xanthene-9-carboxamide.
What is the SMILES notation for 9-[3-[4-[3-oxo-2-(1-phenylethyl)-1H-isoindol-5-yl]piperazin-1-yl]propyl]-N-(2,2,2-trifluoroethyl)xanthene-9-carboxamide?
The canonical SMILES for 9-[3-[4-[3-oxo-2-(1-phenylethyl)-1H-isoindol-5-yl]piperazin-1-yl]propyl]-N-(2,2,2-trifluoroethyl)xanthene-9-carboxamide is CC(c1ccccc1)N1Cc2ccc(N3CCN(CCCC4(C(=O)NCC(F)(F)F)c5ccccc5Oc5ccccc54)CC3)cc2C1=O.
What is the InChIKey of 9-[3-[4-[3-oxo-2-(1-phenylethyl)-1H-isoindol-5-yl]piperazin-1-yl]propyl]-N-(2,2,2-trifluoroethyl)xanthene-9-carboxamide?
The InChIKey is IRMSHXYQJVNBAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H39F3N4O3/c1-27(28-10-3-2-4-11-28)46-25-29-16-17-30(24-31(29)36(46)47)45-22-20-44(21-23-45)19-9-18-38(37(48)43-26-39(40,41)42)32-12-5-7-14-34(32)49-35-15-8-6-13-33(35)38/h2-8,10-17,24,27H,9,18-23,25-26H2,1H3,(H,43,48).
What are the key properties of 9-[3-[4-[3-oxo-2-(1-phenylethyl)-1H-isoindol-5-yl]piperazin-1-yl]propyl]-N-(2,2,2-trifluoroethyl)xanthene-9-carboxamide?
9-[3-[4-[3-oxo-2-(1-phenylethyl)-1H-isoindol-5-yl]piperazin-1-yl]propyl]-N-(2,2,2-trifluoroethyl)xanthene-9-carboxamide has a molecular weight of 668.76 g/mol, XLogP of 7.08, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[3-[4-[3-oxo-2-(1-phenylethyl)-1H-isoindol-5-yl]piperazin-1-yl]propyl]-N-(2,2,2-trifluoroethyl)xanthene-9-carboxamide is sourced from PubChem (CID 22180635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).