3-fluoro-4-(1-prop-1-enyl-3,6-dihydro-2H-pyridin-5-yl)-7-(trifluoromethyl)-9H-carbazole-1-carboxamide

C22H19F4N3O — CID 150466686

IUPAC3-fluoro-4-(1-prop-1-enyl-3,6-dihydro-2H-pyridin-5-yl)-7-(trifluoromethyl)-9H-carbazole-1-carboxamide
SMILESCC=CN1CCC=C(c2c(F)cc(C(N)=O)c3[nH]c4cc(C(F)(F)F)ccc4c23)C1
InChIInChI=1S/C22H19F4N3O/c1-2-7-29-8-3-4-12(11-29)18-16(23)10-15(21(27)30)20-19(18)14-6-5-13(22(24,25)26)9-17(14)28-20/h2,4-7,9-10,28H,3,8,11H2,1H3,(H2,27,30)
InChIKeyHQXXUMXKGHAYLP-UHFFFAOYSA-N
MW417.41 g/mol
LogP5.20
Rot. Bonds3

About 3-fluoro-4-(1-prop-1-enyl-3,6-dihydro-2H-pyridin-5-yl)-7-(trifluoromethyl)-9H-carbazole-1-carboxamide

3-fluoro-4-(1-prop-1-enyl-3,6-dihydro-2H-pyridin-5-yl)-7-(trifluoromethyl)-9H-carbazole-1-carboxamide (PubChem CID 150466686) has the molecular formula C22H19F4N3O and a molecular weight of 417.41 g/mol. Its IUPAC name is 3-fluoro-4-(1-prop-1-enyl-3,6-dihydro-2H-pyridin-5-yl)-7-(trifluoromethyl)-9H-carbazole-1-carboxamide.

Molecular Properties

Compound Name3-fluoro-4-(1-prop-1-enyl-3,6-dihydro-2H-pyridin-5-yl)-7-(trifluoromethyl)-9H-carbazole-1-carboxamide
PubChem CID150466686
Molecular FormulaC22H19F4N3O
Molecular Weight417.41 g/mol
Exact Mass417.15
IUPAC Name3-fluoro-4-(1-prop-1-enyl-3,6-dihydro-2H-pyridin-5-yl)-7-(trifluoromethyl)-9H-carbazole-1-carboxamide
SMILESCC=CN1CCC=C(c2c(F)cc(C(N)=O)c3[nH]c4cc(C(F)(F)F)ccc4c23)C1
InChIInChI=1S/C22H19F4N3O/c1-2-7-29-8-3-4-12(11-29)18-16(23)10-15(21(27)30)20-19(18)14-6-5-13(22(24,25)26)9-17(14)28-20/h2,4-7,9-10,28H,3,8,11H2,1H3,(H2,27,30)
InChIKeyHQXXUMXKGHAYLP-UHFFFAOYSA-N
XLogP5.20
TPSA62.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.41
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-(1-prop-1-enyl-3,6-dihydro-2H-pyridin-5-yl)-7-(trifluoromethyl)-9H-carbazole-1-carboxamide?
The IUPAC name of 3-fluoro-4-(1-prop-1-enyl-3,6-dihydro-2H-pyridin-5-yl)-7-(trifluoromethyl)-9H-carbazole-1-carboxamide (CID 150466686) is 3-fluoro-4-(1-prop-1-enyl-3,6-dihydro-2H-pyridin-5-yl)-7-(trifluoromethyl)-9H-carbazole-1-carboxamide.
What is the SMILES notation for 3-fluoro-4-(1-prop-1-enyl-3,6-dihydro-2H-pyridin-5-yl)-7-(trifluoromethyl)-9H-carbazole-1-carboxamide?
The canonical SMILES for 3-fluoro-4-(1-prop-1-enyl-3,6-dihydro-2H-pyridin-5-yl)-7-(trifluoromethyl)-9H-carbazole-1-carboxamide is CC=CN1CCC=C(c2c(F)cc(C(N)=O)c3[nH]c4cc(C(F)(F)F)ccc4c23)C1.
What is the InChIKey of 3-fluoro-4-(1-prop-1-enyl-3,6-dihydro-2H-pyridin-5-yl)-7-(trifluoromethyl)-9H-carbazole-1-carboxamide?
The InChIKey is HQXXUMXKGHAYLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F4N3O/c1-2-7-29-8-3-4-12(11-29)18-16(23)10-15(21(27)30)20-19(18)14-6-5-13(22(24,25)26)9-17(14)28-20/h2,4-7,9-10,28H,3,8,11H2,1H3,(H2,27,30).
What are the key properties of 3-fluoro-4-(1-prop-1-enyl-3,6-dihydro-2H-pyridin-5-yl)-7-(trifluoromethyl)-9H-carbazole-1-carboxamide?
3-fluoro-4-(1-prop-1-enyl-3,6-dihydro-2H-pyridin-5-yl)-7-(trifluoromethyl)-9H-carbazole-1-carboxamide has a molecular weight of 417.41 g/mol, XLogP of 5.20, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-(1-prop-1-enyl-3,6-dihydro-2H-pyridin-5-yl)-7-(trifluoromethyl)-9H-carbazole-1-carboxamide is sourced from PubChem (CID 150466686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).