9-[5-[3-[[hydroxy(phenyl)methyl]amino]propanoylamino]pentyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide

C31H34F3N3O3 — CID 147344494

IUPAC9-[5-[3-[[hydroxy(phenyl)methyl]amino]propanoylamino]pentyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide
SMILESO=C(CCNC(O)c1ccccc1)NCCCCCC1(C(=O)NCC(F)(F)F)c2ccccc2-c2ccccc21
InChIInChI=1S/C31H34F3N3O3/c32-31(33,34)21-37-29(40)30(25-15-7-5-13-23(25)24-14-6-8-16-26(24)30)18-9-2-10-19-35-27(38)17-20-36-28(39)22-11-3-1-4-12-22/h1,3-8,11-16,28,36,39H,2,9-10,17-21H2,(H,35,38)(H,37,40)
InChIKeyDEDUBBCSKUTEKK-UHFFFAOYSA-N
MW553.63 g/mol
LogP4.98
Rot. Bonds13

About 9-[5-[3-[[hydroxy(phenyl)methyl]amino]propanoylamino]pentyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide

9-[5-[3-[[hydroxy(phenyl)methyl]amino]propanoylamino]pentyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide (PubChem CID 147344494) has the molecular formula C31H34F3N3O3 and a molecular weight of 553.63 g/mol. Its IUPAC name is 9-[5-[3-[[hydroxy(phenyl)methyl]amino]propanoylamino]pentyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide.

Molecular Properties

Compound Name9-[5-[3-[[hydroxy(phenyl)methyl]amino]propanoylamino]pentyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide
PubChem CID147344494
Molecular FormulaC31H34F3N3O3
Molecular Weight553.63 g/mol
Exact Mass553.26
IUPAC Name9-[5-[3-[[hydroxy(phenyl)methyl]amino]propanoylamino]pentyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide
SMILESO=C(CCNC(O)c1ccccc1)NCCCCCC1(C(=O)NCC(F)(F)F)c2ccccc2-c2ccccc21
InChIInChI=1S/C31H34F3N3O3/c32-31(33,34)21-37-29(40)30(25-15-7-5-13-23(25)24-14-6-8-16-26(24)30)18-9-2-10-19-35-27(38)17-20-36-28(39)22-11-3-1-4-12-22/h1,3-8,11-16,28,36,39H,2,9-10,17-21H2,(H,35,38)(H,37,40)
InChIKeyDEDUBBCSKUTEKK-UHFFFAOYSA-N
XLogP4.98
TPSA90.46 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.63
LogP ≤ 54.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-[5-[3-[[hydroxy(phenyl)methyl]amino]propanoylamino]pentyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide?
The IUPAC name of 9-[5-[3-[[hydroxy(phenyl)methyl]amino]propanoylamino]pentyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide (CID 147344494) is 9-[5-[3-[[hydroxy(phenyl)methyl]amino]propanoylamino]pentyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide.
What is the SMILES notation for 9-[5-[3-[[hydroxy(phenyl)methyl]amino]propanoylamino]pentyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide?
The canonical SMILES for 9-[5-[3-[[hydroxy(phenyl)methyl]amino]propanoylamino]pentyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide is O=C(CCNC(O)c1ccccc1)NCCCCCC1(C(=O)NCC(F)(F)F)c2ccccc2-c2ccccc21.
What is the InChIKey of 9-[5-[3-[[hydroxy(phenyl)methyl]amino]propanoylamino]pentyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide?
The InChIKey is DEDUBBCSKUTEKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34F3N3O3/c32-31(33,34)21-37-29(40)30(25-15-7-5-13-23(25)24-14-6-8-16-26(24)30)18-9-2-10-19-35-27(38)17-20-36-28(39)22-11-3-1-4-12-22/h1,3-8,11-16,28,36,39H,2,9-10,17-21H2,(H,35,38)(H,37,40).
What are the key properties of 9-[5-[3-[[hydroxy(phenyl)methyl]amino]propanoylamino]pentyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide?
9-[5-[3-[[hydroxy(phenyl)methyl]amino]propanoylamino]pentyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide has a molecular weight of 553.63 g/mol, XLogP of 4.98, 13 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[5-[3-[[hydroxy(phenyl)methyl]amino]propanoylamino]pentyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide is sourced from PubChem (CID 147344494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).