[4-(1,2,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-12-yl)piperidin-1-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone

C20H19F3N6O — CID 126911173

IUPAC[4-(1,2,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-12-yl)piperidin-1-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone
SMILESO=C(c1ccc(C(F)(F)F)nc1)N1CCC(c2nnc3cc4c(nn23)CCC4)CC1
InChIInChI=1S/C20H19F3N6O/c21-20(22,23)16-5-4-14(11-24-16)19(30)28-8-6-12(7-9-28)18-26-25-17-10-13-2-1-3-15(13)27-29(17)18/h4-5,10-12H,1-3,6-9H2
InChIKeyZBERSDFTNMWICQ-UHFFFAOYSA-N
MW416.41 g/mol
LogP3.05
Rot. Bonds2

About [4-(1,2,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-12-yl)piperidin-1-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone

[4-(1,2,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-12-yl)piperidin-1-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone (PubChem CID 126911173) has the molecular formula C20H19F3N6O and a molecular weight of 416.41 g/mol. Its IUPAC name is [4-(1,2,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-12-yl)piperidin-1-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone.

Molecular Properties

Compound Name[4-(1,2,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-12-yl)piperidin-1-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone
PubChem CID126911173
Molecular FormulaC20H19F3N6O
Molecular Weight416.41 g/mol
Exact Mass416.16
IUPAC Name[4-(1,2,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-12-yl)piperidin-1-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone
SMILESO=C(c1ccc(C(F)(F)F)nc1)N1CCC(c2nnc3cc4c(nn23)CCC4)CC1
InChIInChI=1S/C20H19F3N6O/c21-20(22,23)16-5-4-14(11-24-16)19(30)28-8-6-12(7-9-28)18-26-25-17-10-13-2-1-3-15(13)27-29(17)18/h4-5,10-12H,1-3,6-9H2
InChIKeyZBERSDFTNMWICQ-UHFFFAOYSA-N
XLogP3.05
TPSA76.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.41
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [4-(1,2,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-12-yl)piperidin-1-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone with MolForge

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Related Compounds

(3-methoxy-1-methylpyrazol-4-yl)-[4-(1,2,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-12-yl)piperidin-1-yl]methanone
CID 126911164
(4-hydroxypiperidin-1-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanone
CID 43424156
12-[1-(6-tert-butylpyridazin-3-yl)piperidin-4-yl]-1,2,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene
CID 126911272
4-methoxy-1-methyl-5-[4-(1,2,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-12-yl)piperidine-1-carbonyl]pyridin-2-one
CID 126911212
(4-aminopiperidin-1-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanone;dihydrochloride
CID 119375608
[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone
CID 134003158
(3-hydroxypyrrolidin-1-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanone
CID 62917121
12-(1-pyrimidin-4-ylpiperidin-4-yl)-1,2,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene
CID 126911401
[4-(aminomethyl)piperidin-1-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone;dihydrochloride
CID 119423684
3-[1-[6-(trifluoromethyl)pyridine-3-carbonyl]piperidin-4-yl]cyclobutan-1-one
CID 138978128
3-[4-(1,2,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-12-yl)piperidin-1-yl]pyrrolidin-2-one
CID 126911383
phenyl-[4-[6-(trifluoromethyl)pyridine-3-carbonyl]piperazin-1-yl]methanone
CID 33497333

Frequently Asked Questions

What is the IUPAC name of [4-(1,2,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-12-yl)piperidin-1-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone?
The IUPAC name of [4-(1,2,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-12-yl)piperidin-1-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone (CID 126911173) is [4-(1,2,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-12-yl)piperidin-1-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone.
What is the SMILES notation for [4-(1,2,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-12-yl)piperidin-1-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone?
The canonical SMILES for [4-(1,2,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-12-yl)piperidin-1-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone is O=C(c1ccc(C(F)(F)F)nc1)N1CCC(c2nnc3cc4c(nn23)CCC4)CC1.
What is the InChIKey of [4-(1,2,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-12-yl)piperidin-1-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone?
The InChIKey is ZBERSDFTNMWICQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N6O/c21-20(22,23)16-5-4-14(11-24-16)19(30)28-8-6-12(7-9-28)18-26-25-17-10-13-2-1-3-15(13)27-29(17)18/h4-5,10-12H,1-3,6-9H2.
What are the key properties of [4-(1,2,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-12-yl)piperidin-1-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone?
[4-(1,2,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-12-yl)piperidin-1-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone has a molecular weight of 416.41 g/mol, XLogP of 3.05, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,2,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-12-yl)piperidin-1-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone is sourced from PubChem (CID 126911173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).