2,7-difluoro-9-[4-[4-(1-hydroxyisoindol-2-yl)piperidin-1-yl]but-2-enyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide

C33H30F5N3O2 — CID 54031406

IUPAC2,7-difluoro-9-[4-[4-(1-hydroxyisoindol-2-yl)piperidin-1-yl]but-2-enyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide
SMILESO=C(NCC(F)(F)F)C1(CC=CCN2CCC(n3cc4ccccc4c3O)CC2)c2cc(F)ccc2-c2ccc(F)cc21
InChIInChI=1S/C33H30F5N3O2/c34-22-7-9-26-27-10-8-23(35)18-29(27)32(28(26)17-22,31(43)39-20-33(36,37)38)13-3-4-14-40-15-11-24(12-16-40)41-19-21-5-1-2-6-25(21)30(41)42/h1-10,17-19,24,42H,11-16,20H2,(H,39,43)
InChIKeyLFVZWOOPZHSNGE-UHFFFAOYSA-N
MW595.61 g/mol
LogP6.85
Rot. Bonds7

About 2,7-difluoro-9-[4-[4-(1-hydroxyisoindol-2-yl)piperidin-1-yl]but-2-enyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide

2,7-difluoro-9-[4-[4-(1-hydroxyisoindol-2-yl)piperidin-1-yl]but-2-enyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide (PubChem CID 54031406) has the molecular formula C33H30F5N3O2 and a molecular weight of 595.61 g/mol. Its IUPAC name is 2,7-difluoro-9-[4-[4-(1-hydroxyisoindol-2-yl)piperidin-1-yl]but-2-enyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide.

Molecular Properties

Compound Name2,7-difluoro-9-[4-[4-(1-hydroxyisoindol-2-yl)piperidin-1-yl]but-2-enyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide
PubChem CID54031406
Molecular FormulaC33H30F5N3O2
Molecular Weight595.61 g/mol
Exact Mass595.23
IUPAC Name2,7-difluoro-9-[4-[4-(1-hydroxyisoindol-2-yl)piperidin-1-yl]but-2-enyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide
SMILESO=C(NCC(F)(F)F)C1(CC=CCN2CCC(n3cc4ccccc4c3O)CC2)c2cc(F)ccc2-c2ccc(F)cc21
InChIInChI=1S/C33H30F5N3O2/c34-22-7-9-26-27-10-8-23(35)18-29(27)32(28(26)17-22,31(43)39-20-33(36,37)38)13-3-4-14-40-15-11-24(12-16-40)41-19-21-5-1-2-6-25(21)30(41)42/h1-10,17-19,24,42H,11-16,20H2,(H,39,43)
InChIKeyLFVZWOOPZHSNGE-UHFFFAOYSA-N
XLogP6.85
TPSA57.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.61
LogP ≤ 56.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,7-difluoro-9-[4-[4-(1-hydroxyisoindol-2-yl)piperidin-1-yl]but-2-enyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide?
The IUPAC name of 2,7-difluoro-9-[4-[4-(1-hydroxyisoindol-2-yl)piperidin-1-yl]but-2-enyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide (CID 54031406) is 2,7-difluoro-9-[4-[4-(1-hydroxyisoindol-2-yl)piperidin-1-yl]but-2-enyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide.
What is the SMILES notation for 2,7-difluoro-9-[4-[4-(1-hydroxyisoindol-2-yl)piperidin-1-yl]but-2-enyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide?
The canonical SMILES for 2,7-difluoro-9-[4-[4-(1-hydroxyisoindol-2-yl)piperidin-1-yl]but-2-enyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide is O=C(NCC(F)(F)F)C1(CC=CCN2CCC(n3cc4ccccc4c3O)CC2)c2cc(F)ccc2-c2ccc(F)cc21.
What is the InChIKey of 2,7-difluoro-9-[4-[4-(1-hydroxyisoindol-2-yl)piperidin-1-yl]but-2-enyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide?
The InChIKey is LFVZWOOPZHSNGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30F5N3O2/c34-22-7-9-26-27-10-8-23(35)18-29(27)32(28(26)17-22,31(43)39-20-33(36,37)38)13-3-4-14-40-15-11-24(12-16-40)41-19-21-5-1-2-6-25(21)30(41)42/h1-10,17-19,24,42H,11-16,20H2,(H,39,43).
What are the key properties of 2,7-difluoro-9-[4-[4-(1-hydroxyisoindol-2-yl)piperidin-1-yl]but-2-enyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide?
2,7-difluoro-9-[4-[4-(1-hydroxyisoindol-2-yl)piperidin-1-yl]but-2-enyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide has a molecular weight of 595.61 g/mol, XLogP of 6.85, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-difluoro-9-[4-[4-(1-hydroxyisoindol-2-yl)piperidin-1-yl]but-2-enyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide is sourced from PubChem (CID 54031406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).