9-[4-[3-[(2-phenoxybenzoyl)amino]azetidin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide

C36H34F3N3O3 — CID 67718432

IUPAC9-[4-[3-[(2-phenoxybenzoyl)amino]azetidin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide
SMILESO=C(NC1CN(CCCCC2(C(=O)NCC(F)(F)F)c3ccccc3-c3ccccc32)C1)c1ccccc1Oc1ccccc1
InChIInChI=1S/C36H34F3N3O3/c37-36(38,39)24-40-34(44)35(30-17-7-4-14-27(30)28-15-5-8-18-31(28)35)20-10-11-21-42-22-25(23-42)41-33(43)29-16-6-9-19-32(29)45-26-12-2-1-3-13-26/h1-9,12-19,25H,10-11,20-24H2,(H,40,44)(H,41,43)
InChIKeyBVGHRLQMXXQODI-UHFFFAOYSA-N
MW613.68 g/mol
LogP6.71
Rot. Bonds11

About 9-[4-[3-[(2-phenoxybenzoyl)amino]azetidin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide

9-[4-[3-[(2-phenoxybenzoyl)amino]azetidin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide (PubChem CID 67718432) has the molecular formula C36H34F3N3O3 and a molecular weight of 613.68 g/mol. Its IUPAC name is 9-[4-[3-[(2-phenoxybenzoyl)amino]azetidin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide.

Molecular Properties

Compound Name9-[4-[3-[(2-phenoxybenzoyl)amino]azetidin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide
PubChem CID67718432
Molecular FormulaC36H34F3N3O3
Molecular Weight613.68 g/mol
Exact Mass613.26
IUPAC Name9-[4-[3-[(2-phenoxybenzoyl)amino]azetidin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide
SMILESO=C(NC1CN(CCCCC2(C(=O)NCC(F)(F)F)c3ccccc3-c3ccccc32)C1)c1ccccc1Oc1ccccc1
InChIInChI=1S/C36H34F3N3O3/c37-36(38,39)24-40-34(44)35(30-17-7-4-14-27(30)28-15-5-8-18-31(28)35)20-10-11-21-42-22-25(23-42)41-33(43)29-16-6-9-19-32(29)45-26-12-2-1-3-13-26/h1-9,12-19,25H,10-11,20-24H2,(H,40,44)(H,41,43)
InChIKeyBVGHRLQMXXQODI-UHFFFAOYSA-N
XLogP6.71
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.68
LogP ≤ 56.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3,6-difluoro-9-[4-[3-[(2-phenoxybenzoyl)amino]pyrrolidin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide
CID 18944317
9-[4-[3-[(2-phenoxybenzoyl)amino]pyrrolidin-1-yl]pentyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide
CID 18944296
9-[4-[4-[(2-hydroxybenzoyl)amino]piperidin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide
CID 162576696
9-[4-[4-[(2-anilinobenzoyl)amino]piperidin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide
CID 54531955
9-[4-(4-phenylpiperazin-1-yl)butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide
CID 15475487
9-[4-[4-[(6-phenylcyclohexene-1-carbonyl)amino]piperidin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide
CID 19705166
9-[4-[4-(pentanoylamino)piperidin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide
CID 54156865
9-[4-[4-[(3-methylbenzoyl)amino]piperidin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide
CID 54147603
4-phenyl-N-[1-[4-[9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]butyl]piperidin-4-yl]pyridine-2-carboxamide
CID 19705141
9-[4-[4-[[5-chloro-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide
CID 19705176
2-[9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]ethyl 4-benzamidopiperidine-1-carboxylate
CID 57148250
N-(2,2,2-trifluoroethyl)-9-[3-[[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]cyclohexyl]amino]propyl]fluorene-9-carboxamide;hydrochloride
CID 158616940

Frequently Asked Questions

What is the IUPAC name of 9-[4-[3-[(2-phenoxybenzoyl)amino]azetidin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide?
The IUPAC name of 9-[4-[3-[(2-phenoxybenzoyl)amino]azetidin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide (CID 67718432) is 9-[4-[3-[(2-phenoxybenzoyl)amino]azetidin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide.
What is the SMILES notation for 9-[4-[3-[(2-phenoxybenzoyl)amino]azetidin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide?
The canonical SMILES for 9-[4-[3-[(2-phenoxybenzoyl)amino]azetidin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide is O=C(NC1CN(CCCCC2(C(=O)NCC(F)(F)F)c3ccccc3-c3ccccc32)C1)c1ccccc1Oc1ccccc1.
What is the InChIKey of 9-[4-[3-[(2-phenoxybenzoyl)amino]azetidin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide?
The InChIKey is BVGHRLQMXXQODI-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H34F3N3O3/c37-36(38,39)24-40-34(44)35(30-17-7-4-14-27(30)28-15-5-8-18-31(28)35)20-10-11-21-42-22-25(23-42)41-33(43)29-16-6-9-19-32(29)45-26-12-2-1-3-13-26/h1-9,12-19,25H,10-11,20-24H2,(H,40,44)(H,41,43).
What are the key properties of 9-[4-[3-[(2-phenoxybenzoyl)amino]azetidin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide?
9-[4-[3-[(2-phenoxybenzoyl)amino]azetidin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide has a molecular weight of 613.68 g/mol, XLogP of 6.71, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-[3-[(2-phenoxybenzoyl)amino]azetidin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide is sourced from PubChem (CID 67718432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).