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3-cyanobenzamide;2-[2-(trifluoromethyl)-4-pyridinyl]-5,6,7,8-tetrahydroindolizine

C22H19F3N4O — CID 177050649

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC3-cyanobenzamide;2-[2-(trifluoromethyl)-4-pyridinyl]-5,6,7,8-tetrahydroindolizine
SMILESFC(F)(F)c1cc(-c2cc3n(c2)CCCC3)ccn1.N#Cc1cccc(C(N)=O)c1
InChIInChI=1S/C14H13F3N2.C8H6N2O/c15-14(16,17)13-8-10(4-5-18-13)11-7-12-3-1-2-6-19(12)9-11;9-5-6-2-1-3-7(4-6)8(10)11/h4-5,7-9H,1-3,6H2;1-4H,(H2,10,11)
InChIKeyMDPZKBRVQJZSFA-UHFFFAOYSA-N
MW412.42 g/mol
LogP4.56
Rot. Bonds2

About 3-cyanobenzamide;2-[2-(trifluoromethyl)-4-pyridinyl]-5,6,7,8-tetrahydroindolizine

3-cyanobenzamide;2-[2-(trifluoromethyl)-4-pyridinyl]-5,6,7,8-tetrahydroindolizine (PubChem CID 177050649) has the molecular formula C22H19F3N4O and a molecular weight of 412.42 g/mol. Its IUPAC name is 3-cyanobenzamide;2-[2-(trifluoromethyl)-4-pyridinyl]-5,6,7,8-tetrahydroindolizine.

Molecular Properties

Compound Name3-cyanobenzamide;2-[2-(trifluoromethyl)-4-pyridinyl]-5,6,7,8-tetrahydroindolizine
PubChem CID177050649
Molecular FormulaC22H19F3N4O
Molecular Weight412.42 g/mol
Exact Mass412.15
IUPAC Name3-cyanobenzamide;2-[2-(trifluoromethyl)-4-pyridinyl]-5,6,7,8-tetrahydroindolizine
SMILESFC(F)(F)c1cc(-c2cc3n(c2)CCCC3)ccn1.N#Cc1cccc(C(N)=O)c1
InChIInChI=1S/C14H13F3N2.C8H6N2O/c15-14(16,17)13-8-10(4-5-18-13)11-7-12-3-1-2-6-19(12)9-11;9-5-6-2-1-3-7(4-6)8(10)11/h4-5,7-9H,1-3,6H2;1-4H,(H2,10,11)
InChIKeyMDPZKBRVQJZSFA-UHFFFAOYSA-N
XLogP4.56
TPSA84.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.42
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-cyanobenzamide;2-[2-(trifluoromethyl)-4-pyridinyl]-5,6,7,8-tetrahydroindolizine?
The IUPAC name of 3-cyanobenzamide;2-[2-(trifluoromethyl)-4-pyridinyl]-5,6,7,8-tetrahydroindolizine (CID 177050649) is 3-cyanobenzamide;2-[2-(trifluoromethyl)-4-pyridinyl]-5,6,7,8-tetrahydroindolizine.
What is the SMILES notation for 3-cyanobenzamide;2-[2-(trifluoromethyl)-4-pyridinyl]-5,6,7,8-tetrahydroindolizine?
The canonical SMILES for 3-cyanobenzamide;2-[2-(trifluoromethyl)-4-pyridinyl]-5,6,7,8-tetrahydroindolizine is FC(F)(F)c1cc(-c2cc3n(c2)CCCC3)ccn1.N#Cc1cccc(C(N)=O)c1.
What is the InChIKey of 3-cyanobenzamide;2-[2-(trifluoromethyl)-4-pyridinyl]-5,6,7,8-tetrahydroindolizine?
The InChIKey is MDPZKBRVQJZSFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3N2.C8H6N2O/c15-14(16,17)13-8-10(4-5-18-13)11-7-12-3-1-2-6-19(12)9-11;9-5-6-2-1-3-7(4-6)8(10)11/h4-5,7-9H,1-3,6H2;1-4H,(H2,10,11).
What are the key properties of 3-cyanobenzamide;2-[2-(trifluoromethyl)-4-pyridinyl]-5,6,7,8-tetrahydroindolizine?
3-cyanobenzamide;2-[2-(trifluoromethyl)-4-pyridinyl]-5,6,7,8-tetrahydroindolizine has a molecular weight of 412.42 g/mol, XLogP of 4.56, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyanobenzamide;2-[2-(trifluoromethyl)-4-pyridinyl]-5,6,7,8-tetrahydroindolizine is sourced from PubChem (CID 177050649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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