3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]-N-(2,2,2-trifluoroethyl)cyclobutane-1-carboxamide

C21H16F6N2O — CID 156815788

IUPAC3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]-N-(2,2,2-trifluoroethyl)cyclobutane-1-carboxamide
SMILESO=C(NCC(F)(F)F)C1CC(c2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc23)C1
InChIInChI=1S/C21H16F6N2O/c22-13-3-1-10(2-4-13)18-17(15-7-14(23)8-16(24)19(15)29-18)11-5-12(6-11)20(30)28-9-21(25,26)27/h1-4,7-8,11-12,29H,5-6,9H2,(H,28,30)
InChIKeyQFPAQZNDGCUTIR-UHFFFAOYSA-N
MW426.36 g/mol
LogP5.42
Rot. Bonds4

About 3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]-N-(2,2,2-trifluoroethyl)cyclobutane-1-carboxamide

3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]-N-(2,2,2-trifluoroethyl)cyclobutane-1-carboxamide (PubChem CID 156815788) has the molecular formula C21H16F6N2O and a molecular weight of 426.36 g/mol. Its IUPAC name is 3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]-N-(2,2,2-trifluoroethyl)cyclobutane-1-carboxamide.

Molecular Properties

Compound Name3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]-N-(2,2,2-trifluoroethyl)cyclobutane-1-carboxamide
PubChem CID156815788
Molecular FormulaC21H16F6N2O
Molecular Weight426.36 g/mol
Exact Mass426.12
IUPAC Name3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]-N-(2,2,2-trifluoroethyl)cyclobutane-1-carboxamide
SMILESO=C(NCC(F)(F)F)C1CC(c2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc23)C1
InChIInChI=1S/C21H16F6N2O/c22-13-3-1-10(2-4-13)18-17(15-7-14(23)8-16(24)19(15)29-18)11-5-12(6-11)20(30)28-9-21(25,26)27/h1-4,7-8,11-12,29H,5-6,9H2,(H,28,30)
InChIKeyQFPAQZNDGCUTIR-UHFFFAOYSA-N
XLogP5.42
TPSA44.89 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.36
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]-N-(2,2,2-trifluoroethyl)cyclobutane-1-carboxamide?
The IUPAC name of 3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]-N-(2,2,2-trifluoroethyl)cyclobutane-1-carboxamide (CID 156815788) is 3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]-N-(2,2,2-trifluoroethyl)cyclobutane-1-carboxamide.
What is the SMILES notation for 3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]-N-(2,2,2-trifluoroethyl)cyclobutane-1-carboxamide?
The canonical SMILES for 3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]-N-(2,2,2-trifluoroethyl)cyclobutane-1-carboxamide is O=C(NCC(F)(F)F)C1CC(c2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc23)C1.
What is the InChIKey of 3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]-N-(2,2,2-trifluoroethyl)cyclobutane-1-carboxamide?
The InChIKey is QFPAQZNDGCUTIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F6N2O/c22-13-3-1-10(2-4-13)18-17(15-7-14(23)8-16(24)19(15)29-18)11-5-12(6-11)20(30)28-9-21(25,26)27/h1-4,7-8,11-12,29H,5-6,9H2,(H,28,30).
What are the key properties of 3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]-N-(2,2,2-trifluoroethyl)cyclobutane-1-carboxamide?
3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]-N-(2,2,2-trifluoroethyl)cyclobutane-1-carboxamide has a molecular weight of 426.36 g/mol, XLogP of 5.42, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]-N-(2,2,2-trifluoroethyl)cyclobutane-1-carboxamide is sourced from PubChem (CID 156815788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).