3,6-difluoro-9-[4-[3-[(2-phenoxybenzoyl)amino]pyrrolidin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide

C37H34F5N3O3 — CID 18944317

IUPAC3,6-difluoro-9-[4-[3-[(2-phenoxybenzoyl)amino]pyrrolidin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide
SMILESO=C(NC1CCN(CCCCC2(C(=O)NCC(F)(F)F)c3ccc(F)cc3-c3cc(F)ccc32)C1)c1ccccc1Oc1ccccc1
InChIInChI=1S/C37H34F5N3O3/c38-24-12-14-31-29(20-24)30-21-25(39)13-15-32(30)36(31,35(47)43-23-37(40,41)42)17-6-7-18-45-19-16-26(22-45)44-34(46)28-10-4-5-11-33(28)48-27-8-2-1-3-9-27/h1-5,8-15,20-21,26H,6-7,16-19,22-23H2,(H,43,47)(H,44,46)
InChIKeyZSZSNDLIVFWQSX-UHFFFAOYSA-N
MW663.69 g/mol
LogP7.38
Rot. Bonds11

About 3,6-difluoro-9-[4-[3-[(2-phenoxybenzoyl)amino]pyrrolidin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide

3,6-difluoro-9-[4-[3-[(2-phenoxybenzoyl)amino]pyrrolidin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide (PubChem CID 18944317) has the molecular formula C37H34F5N3O3 and a molecular weight of 663.69 g/mol. Its IUPAC name is 3,6-difluoro-9-[4-[3-[(2-phenoxybenzoyl)amino]pyrrolidin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide.

Molecular Properties

Compound Name3,6-difluoro-9-[4-[3-[(2-phenoxybenzoyl)amino]pyrrolidin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide
PubChem CID18944317
Molecular FormulaC37H34F5N3O3
Molecular Weight663.69 g/mol
Exact Mass663.25
IUPAC Name3,6-difluoro-9-[4-[3-[(2-phenoxybenzoyl)amino]pyrrolidin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide
SMILESO=C(NC1CCN(CCCCC2(C(=O)NCC(F)(F)F)c3ccc(F)cc3-c3cc(F)ccc32)C1)c1ccccc1Oc1ccccc1
InChIInChI=1S/C37H34F5N3O3/c38-24-12-14-31-29(20-24)30-21-25(39)13-15-32(30)36(31,35(47)43-23-37(40,41)42)17-6-7-18-45-19-16-26(22-45)44-34(46)28-10-4-5-11-33(28)48-27-8-2-1-3-9-27/h1-5,8-15,20-21,26H,6-7,16-19,22-23H2,(H,43,47)(H,44,46)
InChIKeyZSZSNDLIVFWQSX-UHFFFAOYSA-N
XLogP7.38
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.69
LogP ≤ 57.38
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

9-[4-[3-[(2-phenoxybenzoyl)amino]azetidin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide
CID 67718432
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-[(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-[(6-phenylcyclohexene-1-carbonyl)amino]piperidin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide
CID 19705166
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
9-[4-[4-(pentanoylamino)piperidin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide
CID 54156865
N-[1-[4-[9-(2,2,2-trifluoroethylcarbamoyl)-1,2-dihydrofluoren-9-yl]butyl]piperidin-4-yl]-2-(2,2,2-trifluoroethylsulfanyl)pyridine-3-carboxamide
CID 163514406
N-(2,2,2-trifluoroethyl)-9-[4-[4-[[4-(trifluoromethyl)benzoyl]amino]piperidin-1-yl]butyl]-1,2,3,4-tetrahydrofluorene-9-carboxamide
CID 162576642
9-[4-[4-(4-aminophenyl)piperazin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide;hydrochloride
CID 22640107

Frequently Asked Questions

What is the IUPAC name of 3,6-difluoro-9-[4-[3-[(2-phenoxybenzoyl)amino]pyrrolidin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide?
The IUPAC name of 3,6-difluoro-9-[4-[3-[(2-phenoxybenzoyl)amino]pyrrolidin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide (CID 18944317) is 3,6-difluoro-9-[4-[3-[(2-phenoxybenzoyl)amino]pyrrolidin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide.
What is the SMILES notation for 3,6-difluoro-9-[4-[3-[(2-phenoxybenzoyl)amino]pyrrolidin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide?
The canonical SMILES for 3,6-difluoro-9-[4-[3-[(2-phenoxybenzoyl)amino]pyrrolidin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide is O=C(NC1CCN(CCCCC2(C(=O)NCC(F)(F)F)c3ccc(F)cc3-c3cc(F)ccc32)C1)c1ccccc1Oc1ccccc1.
What is the InChIKey of 3,6-difluoro-9-[4-[3-[(2-phenoxybenzoyl)amino]pyrrolidin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide?
The InChIKey is ZSZSNDLIVFWQSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H34F5N3O3/c38-24-12-14-31-29(20-24)30-21-25(39)13-15-32(30)36(31,35(47)43-23-37(40,41)42)17-6-7-18-45-19-16-26(22-45)44-34(46)28-10-4-5-11-33(28)48-27-8-2-1-3-9-27/h1-5,8-15,20-21,26H,6-7,16-19,22-23H2,(H,43,47)(H,44,46).
What are the key properties of 3,6-difluoro-9-[4-[3-[(2-phenoxybenzoyl)amino]pyrrolidin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide?
3,6-difluoro-9-[4-[3-[(2-phenoxybenzoyl)amino]pyrrolidin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide has a molecular weight of 663.69 g/mol, XLogP of 7.38, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-difluoro-9-[4-[3-[(2-phenoxybenzoyl)amino]pyrrolidin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide is sourced from PubChem (CID 18944317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).