[1-[3-amino-4-[[4-(trifluoromethoxy)phenyl]methyl-(3,3,3-trifluoropropyl)amino]phenyl]cyclopentyl] formate

C23H24F6N2O3 — CID 153448526

IUPAC[1-[3-amino-4-[[4-(trifluoromethoxy)phenyl]methyl-(3,3,3-trifluoropropyl)amino]phenyl]cyclopentyl] formate
SMILESNc1cc(C2(OC=O)CCCC2)ccc1N(CCC(F)(F)F)Cc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C23H24F6N2O3/c24-22(25,26)11-12-31(14-16-3-6-18(7-4-16)34-23(27,28)29)20-8-5-17(13-19(20)30)21(33-15-32)9-1-2-10-21/h3-8,13,15H,1-2,9-12,14,30H2
InChIKeyMUYKPKIYKMTIGX-UHFFFAOYSA-N
MW490.44 g/mol
LogP6.07
Rot. Bonds9

About [1-[3-amino-4-[[4-(trifluoromethoxy)phenyl]methyl-(3,3,3-trifluoropropyl)amino]phenyl]cyclopentyl] formate

[1-[3-amino-4-[[4-(trifluoromethoxy)phenyl]methyl-(3,3,3-trifluoropropyl)amino]phenyl]cyclopentyl] formate (PubChem CID 153448526) has the molecular formula C23H24F6N2O3 and a molecular weight of 490.44 g/mol. Its IUPAC name is [1-[3-amino-4-[[4-(trifluoromethoxy)phenyl]methyl-(3,3,3-trifluoropropyl)amino]phenyl]cyclopentyl] formate.

Molecular Properties

Compound Name[1-[3-amino-4-[[4-(trifluoromethoxy)phenyl]methyl-(3,3,3-trifluoropropyl)amino]phenyl]cyclopentyl] formate
PubChem CID153448526
Molecular FormulaC23H24F6N2O3
Molecular Weight490.44 g/mol
Exact Mass490.17
IUPAC Name[1-[3-amino-4-[[4-(trifluoromethoxy)phenyl]methyl-(3,3,3-trifluoropropyl)amino]phenyl]cyclopentyl] formate
SMILESNc1cc(C2(OC=O)CCCC2)ccc1N(CCC(F)(F)F)Cc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C23H24F6N2O3/c24-22(25,26)11-12-31(14-16-3-6-18(7-4-16)34-23(27,28)29)20-8-5-17(13-19(20)30)21(33-15-32)9-1-2-10-21/h3-8,13,15H,1-2,9-12,14,30H2
InChIKeyMUYKPKIYKMTIGX-UHFFFAOYSA-N
XLogP6.07
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.44
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-[3-amino-4-[[4-(trifluoromethoxy)phenyl]methyl-(3,3,3-trifluoropropyl)amino]phenyl]cyclopentyl] formate?
The IUPAC name of [1-[3-amino-4-[[4-(trifluoromethoxy)phenyl]methyl-(3,3,3-trifluoropropyl)amino]phenyl]cyclopentyl] formate (CID 153448526) is [1-[3-amino-4-[[4-(trifluoromethoxy)phenyl]methyl-(3,3,3-trifluoropropyl)amino]phenyl]cyclopentyl] formate.
What is the SMILES notation for [1-[3-amino-4-[[4-(trifluoromethoxy)phenyl]methyl-(3,3,3-trifluoropropyl)amino]phenyl]cyclopentyl] formate?
The canonical SMILES for [1-[3-amino-4-[[4-(trifluoromethoxy)phenyl]methyl-(3,3,3-trifluoropropyl)amino]phenyl]cyclopentyl] formate is Nc1cc(C2(OC=O)CCCC2)ccc1N(CCC(F)(F)F)Cc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of [1-[3-amino-4-[[4-(trifluoromethoxy)phenyl]methyl-(3,3,3-trifluoropropyl)amino]phenyl]cyclopentyl] formate?
The InChIKey is MUYKPKIYKMTIGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F6N2O3/c24-22(25,26)11-12-31(14-16-3-6-18(7-4-16)34-23(27,28)29)20-8-5-17(13-19(20)30)21(33-15-32)9-1-2-10-21/h3-8,13,15H,1-2,9-12,14,30H2.
What are the key properties of [1-[3-amino-4-[[4-(trifluoromethoxy)phenyl]methyl-(3,3,3-trifluoropropyl)amino]phenyl]cyclopentyl] formate?
[1-[3-amino-4-[[4-(trifluoromethoxy)phenyl]methyl-(3,3,3-trifluoropropyl)amino]phenyl]cyclopentyl] formate has a molecular weight of 490.44 g/mol, XLogP of 6.07, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-amino-4-[[4-(trifluoromethoxy)phenyl]methyl-(3,3,3-trifluoropropyl)amino]phenyl]cyclopentyl] formate is sourced from PubChem (CID 153448526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).