3-[2-[4-carbamoyl-9-hydroxy-9-(trifluoromethyl)fluoren-2-yl]oxyethyl-methylamino]propyl formate

C22H23F3N2O5 — CID 143972424

IUPAC3-[2-[4-carbamoyl-9-hydroxy-9-(trifluoromethyl)fluoren-2-yl]oxyethyl-methylamino]propyl formate
SMILESCN(CCCOC=O)CCOc1cc(C(N)=O)c2c(c1)C(O)(C(F)(F)F)c1ccccc1-2
InChIInChI=1S/C22H23F3N2O5/c1-27(7-4-9-31-13-28)8-10-32-14-11-16(20(26)29)19-15-5-2-3-6-17(15)21(30,18(19)12-14)22(23,24)25/h2-3,5-6,11-13,30H,4,7-10H2,1H3,(H2,26,29)
InChIKeySDODJNOPAAVGAG-UHFFFAOYSA-N
MW452.43 g/mol
LogP2.44
Rot. Bonds10

About 3-[2-[4-carbamoyl-9-hydroxy-9-(trifluoromethyl)fluoren-2-yl]oxyethyl-methylamino]propyl formate

3-[2-[4-carbamoyl-9-hydroxy-9-(trifluoromethyl)fluoren-2-yl]oxyethyl-methylamino]propyl formate (PubChem CID 143972424) has the molecular formula C22H23F3N2O5 and a molecular weight of 452.43 g/mol. Its IUPAC name is 3-[2-[4-carbamoyl-9-hydroxy-9-(trifluoromethyl)fluoren-2-yl]oxyethyl-methylamino]propyl formate.

Molecular Properties

Compound Name3-[2-[4-carbamoyl-9-hydroxy-9-(trifluoromethyl)fluoren-2-yl]oxyethyl-methylamino]propyl formate
PubChem CID143972424
Molecular FormulaC22H23F3N2O5
Molecular Weight452.43 g/mol
Exact Mass452.16
IUPAC Name3-[2-[4-carbamoyl-9-hydroxy-9-(trifluoromethyl)fluoren-2-yl]oxyethyl-methylamino]propyl formate
SMILESCN(CCCOC=O)CCOc1cc(C(N)=O)c2c(c1)C(O)(C(F)(F)F)c1ccccc1-2
InChIInChI=1S/C22H23F3N2O5/c1-27(7-4-9-31-13-28)8-10-32-14-11-16(20(26)29)19-15-5-2-3-6-17(15)21(30,18(19)12-14)22(23,24)25/h2-3,5-6,11-13,30H,4,7-10H2,1H3,(H2,26,29)
InChIKeySDODJNOPAAVGAG-UHFFFAOYSA-N
XLogP2.44
TPSA102.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.43
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[9-hydroxy-9-(trifluoromethyl)fluoren-2-yl]oxyethyl-methylamino]acetic acid
CID 59492579
ethyl 5-[9-hydroxy-9-(trifluoromethyl)fluoren-2-yl]oxypentanoate
CID 59492500
ethyl 9-hydroxy-9-(trifluoromethyl)fluorene-4-carboxylate
CID 59493198
6-[9-hydroxy-9-(trifluoromethyl)fluoren-2-yl]oxyhexanoic acid
CID 59492967
2-[4-[(9R)-9-hydroxy-2-(3-hydroxy-3-methylpentoxy)-9-(trifluoromethyl)fluoren-4-yl]pyrazol-1-yl]-2-methylpropanamide
CID 162543700
4-[9-[difluoro(phosphanyl)methyl]-9-hydroxyfluoren-2-yl]oxy-N,N-dimethylbutanamide
CID 143972431
3-[1-(2-chlorophenyl)cyclopropyl]-5-[2-(dimethylamino)ethoxy]-2-methylbenzamide
CID 175879008
2,9-dihydroxy-9-(trifluoromethyl)fluorene-4-carboxylic acid;(1S)-1-phenylethanamine
CID 143972550
2-[4-[2-(dimethylamino)ethoxy]phenyl]benzamide
CID 141367169
2-(1-ethylpyrazol-4-yl)-9-hydroxy-9-(trifluoromethyl)fluorene-4-carboxamide;bis(2-(hydroxymethyl)-2-[4-[9-hydroxy-2-methyl-9-(trifluoromethyl)fluoren-4-yl]pyrazol-1-yl]propane-1,3-diol);1-[9-hydroxy-4-(1-methylpyrazol-4-yl)-9-(trifluoromethyl)fluoren-2-yl]oxypropan-2-one;5-[9-hydroxy-4-pyrimidin-5-yl-9-(trifluoromethyl)fluoren-2-yl]oxypentan-2-one
CID 161412801
1-[2-[9-hydroxy-4-(1-methylpyrazol-4-yl)-9-(trifluoromethyl)fluoren-2-yl]oxyethyl]pyrrolidin-2-one
CID 59492983
5-[9-[difluoro(phosphanyl)methyl]-9-hydroxyfluoren-2-yl]oxypentanoic acid
CID 143972678

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-carbamoyl-9-hydroxy-9-(trifluoromethyl)fluoren-2-yl]oxyethyl-methylamino]propyl formate?
The IUPAC name of 3-[2-[4-carbamoyl-9-hydroxy-9-(trifluoromethyl)fluoren-2-yl]oxyethyl-methylamino]propyl formate (CID 143972424) is 3-[2-[4-carbamoyl-9-hydroxy-9-(trifluoromethyl)fluoren-2-yl]oxyethyl-methylamino]propyl formate.
What is the SMILES notation for 3-[2-[4-carbamoyl-9-hydroxy-9-(trifluoromethyl)fluoren-2-yl]oxyethyl-methylamino]propyl formate?
The canonical SMILES for 3-[2-[4-carbamoyl-9-hydroxy-9-(trifluoromethyl)fluoren-2-yl]oxyethyl-methylamino]propyl formate is CN(CCCOC=O)CCOc1cc(C(N)=O)c2c(c1)C(O)(C(F)(F)F)c1ccccc1-2.
What is the InChIKey of 3-[2-[4-carbamoyl-9-hydroxy-9-(trifluoromethyl)fluoren-2-yl]oxyethyl-methylamino]propyl formate?
The InChIKey is SDODJNOPAAVGAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N2O5/c1-27(7-4-9-31-13-28)8-10-32-14-11-16(20(26)29)19-15-5-2-3-6-17(15)21(30,18(19)12-14)22(23,24)25/h2-3,5-6,11-13,30H,4,7-10H2,1H3,(H2,26,29).
What are the key properties of 3-[2-[4-carbamoyl-9-hydroxy-9-(trifluoromethyl)fluoren-2-yl]oxyethyl-methylamino]propyl formate?
3-[2-[4-carbamoyl-9-hydroxy-9-(trifluoromethyl)fluoren-2-yl]oxyethyl-methylamino]propyl formate has a molecular weight of 452.43 g/mol, XLogP of 2.44, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-carbamoyl-9-hydroxy-9-(trifluoromethyl)fluoren-2-yl]oxyethyl-methylamino]propyl formate is sourced from PubChem (CID 143972424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).