N-[4-(furan-2-yl)-11-(3-methylbutyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-2-[4-(trifluoromethyl)phenyl]acetamide

C24H22F3N7O2 — CID 44537897

IUPACN-[4-(furan-2-yl)-11-(3-methylbutyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-2-[4-(trifluoromethyl)phenyl]acetamide
SMILESCC(C)CCn1cc2c(nc(NC(=O)Cc3ccc(C(F)(F)F)cc3)n3nc(-c4ccco4)nc23)n1
InChIInChI=1S/C24H22F3N7O2/c1-14(2)9-10-33-13-17-20(31-33)30-23(34-22(17)29-21(32-34)18-4-3-11-36-18)28-19(35)12-15-5-7-16(8-6-15)24(25,26)27/h3-8,11,13-14H,9-10,12H2,1-2H3,(H,28,30,31,35)
InChIKeyZLVKAFAJRCAQAS-UHFFFAOYSA-N
MW497.48 g/mol
LogP4.98
Rot. Bonds7

About N-[4-(furan-2-yl)-11-(3-methylbutyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-2-[4-(trifluoromethyl)phenyl]acetamide

N-[4-(furan-2-yl)-11-(3-methylbutyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-2-[4-(trifluoromethyl)phenyl]acetamide (PubChem CID 44537897) has the molecular formula C24H22F3N7O2 and a molecular weight of 497.48 g/mol. Its IUPAC name is N-[4-(furan-2-yl)-11-(3-methylbutyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-2-[4-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound NameN-[4-(furan-2-yl)-11-(3-methylbutyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-2-[4-(trifluoromethyl)phenyl]acetamide
PubChem CID44537897
Molecular FormulaC24H22F3N7O2
Molecular Weight497.48 g/mol
Exact Mass497.18
IUPAC NameN-[4-(furan-2-yl)-11-(3-methylbutyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-2-[4-(trifluoromethyl)phenyl]acetamide
SMILESCC(C)CCn1cc2c(nc(NC(=O)Cc3ccc(C(F)(F)F)cc3)n3nc(-c4ccco4)nc23)n1
InChIInChI=1S/C24H22F3N7O2/c1-14(2)9-10-33-13-17-20(31-33)30-23(34-22(17)29-21(32-34)18-4-3-11-36-18)28-19(35)12-15-5-7-16(8-6-15)24(25,26)27/h3-8,11,13-14H,9-10,12H2,1-2H3,(H,28,30,31,35)
InChIKeyZLVKAFAJRCAQAS-UHFFFAOYSA-N
XLogP4.98
TPSA103.14 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.48
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-[4-(furan-2-yl)-11-(3-methylbutyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-2-[4-(trifluoromethyl)phenyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-(furan-2-yl)-11-(3-methylbutyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-2-[4-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of N-[4-(furan-2-yl)-11-(3-methylbutyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-2-[4-(trifluoromethyl)phenyl]acetamide (CID 44537897) is N-[4-(furan-2-yl)-11-(3-methylbutyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-2-[4-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for N-[4-(furan-2-yl)-11-(3-methylbutyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-2-[4-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for N-[4-(furan-2-yl)-11-(3-methylbutyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-2-[4-(trifluoromethyl)phenyl]acetamide is CC(C)CCn1cc2c(nc(NC(=O)Cc3ccc(C(F)(F)F)cc3)n3nc(-c4ccco4)nc23)n1.
What is the InChIKey of N-[4-(furan-2-yl)-11-(3-methylbutyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-2-[4-(trifluoromethyl)phenyl]acetamide?
The InChIKey is ZLVKAFAJRCAQAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F3N7O2/c1-14(2)9-10-33-13-17-20(31-33)30-23(34-22(17)29-21(32-34)18-4-3-11-36-18)28-19(35)12-15-5-7-16(8-6-15)24(25,26)27/h3-8,11,13-14H,9-10,12H2,1-2H3,(H,28,30,31,35).
What are the key properties of N-[4-(furan-2-yl)-11-(3-methylbutyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-2-[4-(trifluoromethyl)phenyl]acetamide?
N-[4-(furan-2-yl)-11-(3-methylbutyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-2-[4-(trifluoromethyl)phenyl]acetamide has a molecular weight of 497.48 g/mol, XLogP of 4.98, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(furan-2-yl)-11-(3-methylbutyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-2-[4-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 44537897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).