9-[4-[4-(1-hydroxyisoindol-2-yl)piperidin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)xanthene-9-carboxamide

C33H34F3N3O3 — CID 54211265

IUPAC9-[4-[4-(1-hydroxyisoindol-2-yl)piperidin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)xanthene-9-carboxamide
SMILESO=C(NCC(F)(F)F)C1(CCCCN2CCC(n3cc4ccccc4c3O)CC2)c2ccccc2Oc2ccccc21
InChIInChI=1S/C33H34F3N3O3/c34-33(35,36)22-37-31(41)32(26-11-3-5-13-28(26)42-29-14-6-4-12-27(29)32)17-7-8-18-38-19-15-24(16-20-38)39-21-23-9-1-2-10-25(23)30(39)40/h1-6,9-14,21,24,40H,7-8,15-20,22H2,(H,37,41)
InChIKeyPWCLRJCIFRYNDA-UHFFFAOYSA-N
MW577.65 g/mol
LogP6.92
Rot. Bonds8

About 9-[4-[4-(1-hydroxyisoindol-2-yl)piperidin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)xanthene-9-carboxamide

9-[4-[4-(1-hydroxyisoindol-2-yl)piperidin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)xanthene-9-carboxamide (PubChem CID 54211265) has the molecular formula C33H34F3N3O3 and a molecular weight of 577.65 g/mol. Its IUPAC name is 9-[4-[4-(1-hydroxyisoindol-2-yl)piperidin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)xanthene-9-carboxamide.

Molecular Properties

Compound Name9-[4-[4-(1-hydroxyisoindol-2-yl)piperidin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)xanthene-9-carboxamide
PubChem CID54211265
Molecular FormulaC33H34F3N3O3
Molecular Weight577.65 g/mol
Exact Mass577.26
IUPAC Name9-[4-[4-(1-hydroxyisoindol-2-yl)piperidin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)xanthene-9-carboxamide
SMILESO=C(NCC(F)(F)F)C1(CCCCN2CCC(n3cc4ccccc4c3O)CC2)c2ccccc2Oc2ccccc21
InChIInChI=1S/C33H34F3N3O3/c34-33(35,36)22-37-31(41)32(26-11-3-5-13-28(26)42-29-14-6-4-12-27(29)32)17-7-8-18-38-19-15-24(16-20-38)39-21-23-9-1-2-10-25(23)30(39)40/h1-6,9-14,21,24,40H,7-8,15-20,22H2,(H,37,41)
InChIKeyPWCLRJCIFRYNDA-UHFFFAOYSA-N
XLogP6.92
TPSA66.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.65
LogP ≤ 56.92
H-Bond Donors ≤ 52
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-(1-hydroxyisoindol-2-yl)piperidin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)xanthene-9-carboxamide?
The IUPAC name of 9-[4-[4-(1-hydroxyisoindol-2-yl)piperidin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)xanthene-9-carboxamide (CID 54211265) is 9-[4-[4-(1-hydroxyisoindol-2-yl)piperidin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)xanthene-9-carboxamide.
What is the SMILES notation for 9-[4-[4-(1-hydroxyisoindol-2-yl)piperidin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)xanthene-9-carboxamide?
The canonical SMILES for 9-[4-[4-(1-hydroxyisoindol-2-yl)piperidin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)xanthene-9-carboxamide is O=C(NCC(F)(F)F)C1(CCCCN2CCC(n3cc4ccccc4c3O)CC2)c2ccccc2Oc2ccccc21.
What is the InChIKey of 9-[4-[4-(1-hydroxyisoindol-2-yl)piperidin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)xanthene-9-carboxamide?
The InChIKey is PWCLRJCIFRYNDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34F3N3O3/c34-33(35,36)22-37-31(41)32(26-11-3-5-13-28(26)42-29-14-6-4-12-27(29)32)17-7-8-18-38-19-15-24(16-20-38)39-21-23-9-1-2-10-25(23)30(39)40/h1-6,9-14,21,24,40H,7-8,15-20,22H2,(H,37,41).
What are the key properties of 9-[4-[4-(1-hydroxyisoindol-2-yl)piperidin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)xanthene-9-carboxamide?
9-[4-[4-(1-hydroxyisoindol-2-yl)piperidin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)xanthene-9-carboxamide has a molecular weight of 577.65 g/mol, XLogP of 6.92, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-[4-(1-hydroxyisoindol-2-yl)piperidin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)xanthene-9-carboxamide is sourced from PubChem (CID 54211265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).