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

C21H17F5N2O — CID 156816341

IUPACN-(2,2-difluoroethyl)-3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutane-1-carboxamide
SMILESO=C(NCC(F)F)C1CC(c2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc23)C1
InChIInChI=1S/C21H17F5N2O/c22-13-3-1-10(2-4-13)19-18(15-7-14(23)8-16(24)20(15)28-19)11-5-12(6-11)21(29)27-9-17(25)26/h1-4,7-8,11-12,17,28H,5-6,9H2,(H,27,29)
InChIKeyRPWYAFJYUKEDAQ-UHFFFAOYSA-N
MW408.37 g/mol
LogP5.13
Rot. Bonds5

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

N-(2,2-difluoroethyl)-3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutane-1-carboxamide (PubChem CID 156816341) has the molecular formula C21H17F5N2O and a molecular weight of 408.37 g/mol. Its IUPAC name is N-(2,2-difluoroethyl)-3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutane-1-carboxamide.

Molecular Properties

Compound NameN-(2,2-difluoroethyl)-3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutane-1-carboxamide
PubChem CID156816341
Molecular FormulaC21H17F5N2O
Molecular Weight408.37 g/mol
Exact Mass408.13
IUPAC NameN-(2,2-difluoroethyl)-3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutane-1-carboxamide
SMILESO=C(NCC(F)F)C1CC(c2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc23)C1
InChIInChI=1S/C21H17F5N2O/c22-13-3-1-10(2-4-13)19-18(15-7-14(23)8-16(24)20(15)28-19)11-5-12(6-11)21(29)27-9-17(25)26/h1-4,7-8,11-12,17,28H,5-6,9H2,(H,27,29)
InChIKeyRPWYAFJYUKEDAQ-UHFFFAOYSA-N
XLogP5.13
TPSA44.89 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.37
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of N-(2,2-difluoroethyl)-3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutane-1-carboxamide?
The IUPAC name of N-(2,2-difluoroethyl)-3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutane-1-carboxamide (CID 156816341) is N-(2,2-difluoroethyl)-3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutane-1-carboxamide.
What is the SMILES notation for N-(2,2-difluoroethyl)-3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutane-1-carboxamide?
The canonical SMILES for N-(2,2-difluoroethyl)-3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutane-1-carboxamide is O=C(NCC(F)F)C1CC(c2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc23)C1.
What is the InChIKey of N-(2,2-difluoroethyl)-3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutane-1-carboxamide?
The InChIKey is RPWYAFJYUKEDAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F5N2O/c22-13-3-1-10(2-4-13)19-18(15-7-14(23)8-16(24)20(15)28-19)11-5-12(6-11)21(29)27-9-17(25)26/h1-4,7-8,11-12,17,28H,5-6,9H2,(H,27,29).
What are the key properties of N-(2,2-difluoroethyl)-3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutane-1-carboxamide?
N-(2,2-difluoroethyl)-3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutane-1-carboxamide has a molecular weight of 408.37 g/mol, XLogP of 5.13, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-difluoroethyl)-3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutane-1-carboxamide is sourced from PubChem (CID 156816341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).