9-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-7-(furan-2-yl)carbazole-4-carboxamide

C25H16F4N2O2 — CID 174399783

IUPAC9-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-7-(furan-2-yl)carbazole-4-carboxamide
SMILESNC(=O)c1cccc2c1c1ccc(-c3ccco3)cc1n2Cc1ccc(C(F)(F)F)cc1F
InChIInChI=1S/C25H16F4N2O2/c26-19-12-16(25(27,28)29)8-6-15(19)13-31-20-4-1-3-18(24(30)32)23(20)17-9-7-14(11-21(17)31)22-5-2-10-33-22/h1-12H,13H2,(H2,30,32)
InChIKeyJVWAGNCJKSTUSD-UHFFFAOYSA-N
MW452.41 g/mol
LogP6.36
Rot. Bonds4

About 9-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-7-(furan-2-yl)carbazole-4-carboxamide

9-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-7-(furan-2-yl)carbazole-4-carboxamide (PubChem CID 174399783) has the molecular formula C25H16F4N2O2 and a molecular weight of 452.41 g/mol. Its IUPAC name is 9-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-7-(furan-2-yl)carbazole-4-carboxamide.

Molecular Properties

Compound Name9-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-7-(furan-2-yl)carbazole-4-carboxamide
PubChem CID174399783
Molecular FormulaC25H16F4N2O2
Molecular Weight452.41 g/mol
Exact Mass452.11
IUPAC Name9-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-7-(furan-2-yl)carbazole-4-carboxamide
SMILESNC(=O)c1cccc2c1c1ccc(-c3ccco3)cc1n2Cc1ccc(C(F)(F)F)cc1F
InChIInChI=1S/C25H16F4N2O2/c26-19-12-16(25(27,28)29)8-6-15(19)13-31-20-4-1-3-18(24(30)32)23(20)17-9-7-14(11-21(17)31)22-5-2-10-33-22/h1-12H,13H2,(H2,30,32)
InChIKeyJVWAGNCJKSTUSD-UHFFFAOYSA-N
XLogP6.36
TPSA61.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.41
LogP ≤ 56.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 9-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-7-(furan-2-yl)carbazole-4-carboxamide?
The IUPAC name of 9-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-7-(furan-2-yl)carbazole-4-carboxamide (CID 174399783) is 9-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-7-(furan-2-yl)carbazole-4-carboxamide.
What is the SMILES notation for 9-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-7-(furan-2-yl)carbazole-4-carboxamide?
The canonical SMILES for 9-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-7-(furan-2-yl)carbazole-4-carboxamide is NC(=O)c1cccc2c1c1ccc(-c3ccco3)cc1n2Cc1ccc(C(F)(F)F)cc1F.
What is the InChIKey of 9-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-7-(furan-2-yl)carbazole-4-carboxamide?
The InChIKey is JVWAGNCJKSTUSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16F4N2O2/c26-19-12-16(25(27,28)29)8-6-15(19)13-31-20-4-1-3-18(24(30)32)23(20)17-9-7-14(11-21(17)31)22-5-2-10-33-22/h1-12H,13H2,(H2,30,32).
What are the key properties of 9-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-7-(furan-2-yl)carbazole-4-carboxamide?
9-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-7-(furan-2-yl)carbazole-4-carboxamide has a molecular weight of 452.41 g/mol, XLogP of 6.36, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-7-(furan-2-yl)carbazole-4-carboxamide is sourced from PubChem (CID 174399783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).