N-pentyl-1-[3-[(2-phenoxybenzoyl)amino]pyrrolidin-1-yl]-N-(2,2,2-trifluoroethyl)-9H-fluorene-9-carboxamide

C38H38F3N3O3 — CID 67656008

IUPACN-pentyl-1-[3-[(2-phenoxybenzoyl)amino]pyrrolidin-1-yl]-N-(2,2,2-trifluoroethyl)-9H-fluorene-9-carboxamide
SMILESCCCCCN(CC(F)(F)F)C(=O)C1c2ccccc2-c2cccc(N3CCC(NC(=O)c4ccccc4Oc4ccccc4)C3)c21
InChIInChI=1S/C38H38F3N3O3/c1-2-3-11-22-44(25-38(39,40)41)37(46)35-30-16-8-7-15-28(30)29-18-12-19-32(34(29)35)43-23-21-26(24-43)42-36(45)31-17-9-10-20-33(31)47-27-13-5-4-6-14-27/h4-10,12-20,26,35H,2-3,11,21-25H2,1H3,(H,42,45)
InChIKeyFKRSRIVZUGIICQ-UHFFFAOYSA-N
MW641.73 g/mol
LogP8.18
Rot. Bonds11

About N-pentyl-1-[3-[(2-phenoxybenzoyl)amino]pyrrolidin-1-yl]-N-(2,2,2-trifluoroethyl)-9H-fluorene-9-carboxamide

N-pentyl-1-[3-[(2-phenoxybenzoyl)amino]pyrrolidin-1-yl]-N-(2,2,2-trifluoroethyl)-9H-fluorene-9-carboxamide (PubChem CID 67656008) has the molecular formula C38H38F3N3O3 and a molecular weight of 641.73 g/mol. Its IUPAC name is N-pentyl-1-[3-[(2-phenoxybenzoyl)amino]pyrrolidin-1-yl]-N-(2,2,2-trifluoroethyl)-9H-fluorene-9-carboxamide.

Molecular Properties

Compound NameN-pentyl-1-[3-[(2-phenoxybenzoyl)amino]pyrrolidin-1-yl]-N-(2,2,2-trifluoroethyl)-9H-fluorene-9-carboxamide
PubChem CID67656008
Molecular FormulaC38H38F3N3O3
Molecular Weight641.73 g/mol
Exact Mass641.29
IUPAC NameN-pentyl-1-[3-[(2-phenoxybenzoyl)amino]pyrrolidin-1-yl]-N-(2,2,2-trifluoroethyl)-9H-fluorene-9-carboxamide
SMILESCCCCCN(CC(F)(F)F)C(=O)C1c2ccccc2-c2cccc(N3CCC(NC(=O)c4ccccc4Oc4ccccc4)C3)c21
InChIInChI=1S/C38H38F3N3O3/c1-2-3-11-22-44(25-38(39,40)41)37(46)35-30-16-8-7-15-28(30)29-18-12-19-32(34(29)35)43-23-21-26(24-43)42-36(45)31-17-9-10-20-33(31)47-27-13-5-4-6-14-27/h4-10,12-20,26,35H,2-3,11,21-25H2,1H3,(H,42,45)
InChIKeyFKRSRIVZUGIICQ-UHFFFAOYSA-N
XLogP8.18
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.73
LogP ≤ 58.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 N-pentyl-1-[3-[(2-phenoxybenzoyl)amino]pyrrolidin-1-yl]-N-(2,2,2-trifluoroethyl)-9H-fluorene-9-carboxamide?
The IUPAC name of N-pentyl-1-[3-[(2-phenoxybenzoyl)amino]pyrrolidin-1-yl]-N-(2,2,2-trifluoroethyl)-9H-fluorene-9-carboxamide (CID 67656008) is N-pentyl-1-[3-[(2-phenoxybenzoyl)amino]pyrrolidin-1-yl]-N-(2,2,2-trifluoroethyl)-9H-fluorene-9-carboxamide.
What is the SMILES notation for N-pentyl-1-[3-[(2-phenoxybenzoyl)amino]pyrrolidin-1-yl]-N-(2,2,2-trifluoroethyl)-9H-fluorene-9-carboxamide?
The canonical SMILES for N-pentyl-1-[3-[(2-phenoxybenzoyl)amino]pyrrolidin-1-yl]-N-(2,2,2-trifluoroethyl)-9H-fluorene-9-carboxamide is CCCCCN(CC(F)(F)F)C(=O)C1c2ccccc2-c2cccc(N3CCC(NC(=O)c4ccccc4Oc4ccccc4)C3)c21.
What is the InChIKey of N-pentyl-1-[3-[(2-phenoxybenzoyl)amino]pyrrolidin-1-yl]-N-(2,2,2-trifluoroethyl)-9H-fluorene-9-carboxamide?
The InChIKey is FKRSRIVZUGIICQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H38F3N3O3/c1-2-3-11-22-44(25-38(39,40)41)37(46)35-30-16-8-7-15-28(30)29-18-12-19-32(34(29)35)43-23-21-26(24-43)42-36(45)31-17-9-10-20-33(31)47-27-13-5-4-6-14-27/h4-10,12-20,26,35H,2-3,11,21-25H2,1H3,(H,42,45).
What are the key properties of N-pentyl-1-[3-[(2-phenoxybenzoyl)amino]pyrrolidin-1-yl]-N-(2,2,2-trifluoroethyl)-9H-fluorene-9-carboxamide?
N-pentyl-1-[3-[(2-phenoxybenzoyl)amino]pyrrolidin-1-yl]-N-(2,2,2-trifluoroethyl)-9H-fluorene-9-carboxamide has a molecular weight of 641.73 g/mol, XLogP of 8.18, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-pentyl-1-[3-[(2-phenoxybenzoyl)amino]pyrrolidin-1-yl]-N-(2,2,2-trifluoroethyl)-9H-fluorene-9-carboxamide is sourced from PubChem (CID 67656008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).