2-[(2-methyl-3-pyridinyl)methyl]-5-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-2,5-diazabicyclo[2.2.1]heptane

C19H21F3N4 — CID 175650601

IUPAC2-[(2-methyl-3-pyridinyl)methyl]-5-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-2,5-diazabicyclo[2.2.1]heptane
SMILESCc1ncccc1CN1CC2CC1CN2Cc1ccc(C(F)(F)F)nc1
InChIInChI=1S/C19H21F3N4/c1-13-15(3-2-6-23-13)10-26-12-16-7-17(26)11-25(16)9-14-4-5-18(24-8-14)19(20,21)22/h2-6,8,16-17H,7,9-12H2,1H3
InChIKeyLVTSCMMHLADVPR-UHFFFAOYSA-N
MW362.40 g/mol
LogP3.26
Rot. Bonds4

About 2-[(2-methyl-3-pyridinyl)methyl]-5-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-2,5-diazabicyclo[2.2.1]heptane

2-[(2-methyl-3-pyridinyl)methyl]-5-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-2,5-diazabicyclo[2.2.1]heptane (PubChem CID 175650601) has the molecular formula C19H21F3N4 and a molecular weight of 362.40 g/mol. Its IUPAC name is 2-[(2-methyl-3-pyridinyl)methyl]-5-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-2,5-diazabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name2-[(2-methyl-3-pyridinyl)methyl]-5-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-2,5-diazabicyclo[2.2.1]heptane
PubChem CID175650601
Molecular FormulaC19H21F3N4
Molecular Weight362.40 g/mol
Exact Mass362.17
IUPAC Name2-[(2-methyl-3-pyridinyl)methyl]-5-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-2,5-diazabicyclo[2.2.1]heptane
SMILESCc1ncccc1CN1CC2CC1CN2Cc1ccc(C(F)(F)F)nc1
InChIInChI=1S/C19H21F3N4/c1-13-15(3-2-6-23-13)10-26-12-16-7-17(26)11-25(16)9-14-4-5-18(24-8-14)19(20,21)22/h2-6,8,16-17H,7,9-12H2,1H3
InChIKeyLVTSCMMHLADVPR-UHFFFAOYSA-N
XLogP3.26
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.40
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-methyl-3-pyridinyl)methyl]-5-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-2,5-diazabicyclo[2.2.1]heptane?
The IUPAC name of 2-[(2-methyl-3-pyridinyl)methyl]-5-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-2,5-diazabicyclo[2.2.1]heptane (CID 175650601) is 2-[(2-methyl-3-pyridinyl)methyl]-5-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-2,5-diazabicyclo[2.2.1]heptane.
What is the SMILES notation for 2-[(2-methyl-3-pyridinyl)methyl]-5-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-2,5-diazabicyclo[2.2.1]heptane?
The canonical SMILES for 2-[(2-methyl-3-pyridinyl)methyl]-5-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-2,5-diazabicyclo[2.2.1]heptane is Cc1ncccc1CN1CC2CC1CN2Cc1ccc(C(F)(F)F)nc1.
What is the InChIKey of 2-[(2-methyl-3-pyridinyl)methyl]-5-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-2,5-diazabicyclo[2.2.1]heptane?
The InChIKey is LVTSCMMHLADVPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F3N4/c1-13-15(3-2-6-23-13)10-26-12-16-7-17(26)11-25(16)9-14-4-5-18(24-8-14)19(20,21)22/h2-6,8,16-17H,7,9-12H2,1H3.
What are the key properties of 2-[(2-methyl-3-pyridinyl)methyl]-5-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-2,5-diazabicyclo[2.2.1]heptane?
2-[(2-methyl-3-pyridinyl)methyl]-5-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-2,5-diazabicyclo[2.2.1]heptane has a molecular weight of 362.40 g/mol, XLogP of 3.26, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methyl-3-pyridinyl)methyl]-5-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-2,5-diazabicyclo[2.2.1]heptane is sourced from PubChem (CID 175650601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).