[2-methyl-6-(trifluoromethyl)-3-pyridinyl]-[5-(trifluoromethyl)-2,3-dihydro-1,4-diazepin-1-yl]methanone

C14H11F6N3O — CID 2810208

IUPAC[2-methyl-6-(trifluoromethyl)-3-pyridinyl]-[5-(trifluoromethyl)-2,3-dihydro-1,4-diazepin-1-yl]methanone
SMILESCc1nc(C(F)(F)F)ccc1C(=O)N1C=CC(C(F)(F)F)=NCC1
InChIInChI=1S/C14H11F6N3O/c1-8-9(2-3-11(22-8)14(18,19)20)12(24)23-6-4-10(13(15,16)17)21-5-7-23/h2-4,6H,5,7H2,1H3
InChIKeyDLKAOHAJBNNRRJ-UHFFFAOYSA-N
MW351.25 g/mol
LogP3.38
Rot. Bonds1

About [2-methyl-6-(trifluoromethyl)-3-pyridinyl]-[5-(trifluoromethyl)-2,3-dihydro-1,4-diazepin-1-yl]methanone

[2-methyl-6-(trifluoromethyl)-3-pyridinyl]-[5-(trifluoromethyl)-2,3-dihydro-1,4-diazepin-1-yl]methanone (PubChem CID 2810208) has the molecular formula C14H11F6N3O and a molecular weight of 351.25 g/mol. Its IUPAC name is [2-methyl-6-(trifluoromethyl)-3-pyridinyl]-[5-(trifluoromethyl)-2,3-dihydro-1,4-diazepin-1-yl]methanone.

Molecular Properties

Compound Name[2-methyl-6-(trifluoromethyl)-3-pyridinyl]-[5-(trifluoromethyl)-2,3-dihydro-1,4-diazepin-1-yl]methanone
PubChem CID2810208
Molecular FormulaC14H11F6N3O
Molecular Weight351.25 g/mol
Exact Mass351.08
IUPAC Name[2-methyl-6-(trifluoromethyl)-3-pyridinyl]-[5-(trifluoromethyl)-2,3-dihydro-1,4-diazepin-1-yl]methanone
SMILESCc1nc(C(F)(F)F)ccc1C(=O)N1C=CC(C(F)(F)F)=NCC1
InChIInChI=1S/C14H11F6N3O/c1-8-9(2-3-11(22-8)14(18,19)20)12(24)23-6-4-10(13(15,16)17)21-5-7-23/h2-4,6H,5,7H2,1H3
InChIKeyDLKAOHAJBNNRRJ-UHFFFAOYSA-N
XLogP3.38
TPSA45.56 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.25
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [2-methyl-6-(trifluoromethyl)-3-pyridinyl]-[5-(trifluoromethyl)-2,3-dihydro-1,4-diazepin-1-yl]methanone?
The IUPAC name of [2-methyl-6-(trifluoromethyl)-3-pyridinyl]-[5-(trifluoromethyl)-2,3-dihydro-1,4-diazepin-1-yl]methanone (CID 2810208) is [2-methyl-6-(trifluoromethyl)-3-pyridinyl]-[5-(trifluoromethyl)-2,3-dihydro-1,4-diazepin-1-yl]methanone.
What is the SMILES notation for [2-methyl-6-(trifluoromethyl)-3-pyridinyl]-[5-(trifluoromethyl)-2,3-dihydro-1,4-diazepin-1-yl]methanone?
The canonical SMILES for [2-methyl-6-(trifluoromethyl)-3-pyridinyl]-[5-(trifluoromethyl)-2,3-dihydro-1,4-diazepin-1-yl]methanone is Cc1nc(C(F)(F)F)ccc1C(=O)N1C=CC(C(F)(F)F)=NCC1.
What is the InChIKey of [2-methyl-6-(trifluoromethyl)-3-pyridinyl]-[5-(trifluoromethyl)-2,3-dihydro-1,4-diazepin-1-yl]methanone?
The InChIKey is DLKAOHAJBNNRRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F6N3O/c1-8-9(2-3-11(22-8)14(18,19)20)12(24)23-6-4-10(13(15,16)17)21-5-7-23/h2-4,6H,5,7H2,1H3.
What are the key properties of [2-methyl-6-(trifluoromethyl)-3-pyridinyl]-[5-(trifluoromethyl)-2,3-dihydro-1,4-diazepin-1-yl]methanone?
[2-methyl-6-(trifluoromethyl)-3-pyridinyl]-[5-(trifluoromethyl)-2,3-dihydro-1,4-diazepin-1-yl]methanone has a molecular weight of 351.25 g/mol, XLogP of 3.38, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-6-(trifluoromethyl)-3-pyridinyl]-[5-(trifluoromethyl)-2,3-dihydro-1,4-diazepin-1-yl]methanone is sourced from PubChem (CID 2810208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).