[2-methyl-3-(trifluoromethyl)phenyl]-[(1R,8S)-5-pyridin-2-yl-3,4,6,11-tetrazatricyclo[6.2.1.02,6]undeca-2,4-dien-11-yl]methanone

C21H18F3N5O — CID 90414150

IUPAC[2-methyl-3-(trifluoromethyl)phenyl]-[(1R,8S)-5-pyridin-2-yl-3,4,6,11-tetrazatricyclo[6.2.1.02,6]undeca-2,4-dien-11-yl]methanone
SMILESCc1c(C(=O)N2[C@H]3CC[C@@H]2c2nnc(-c4ccccn4)n2C3)cccc1C(F)(F)F
InChIInChI=1S/C21H18F3N5O/c1-12-14(5-4-6-15(12)21(22,23)24)20(30)29-13-8-9-17(29)19-27-26-18(28(19)11-13)16-7-2-3-10-25-16/h2-7,10,13,17H,8-9,11H2,1H3/t13-,17+/m0/s1
InChIKeyBAFAGPLAUVJQTL-SUMWQHHRSA-N
MW413.40 g/mol
LogP4.03
Rot. Bonds2

About [2-methyl-3-(trifluoromethyl)phenyl]-[(1R,8S)-5-pyridin-2-yl-3,4,6,11-tetrazatricyclo[6.2.1.02,6]undeca-2,4-dien-11-yl]methanone

[2-methyl-3-(trifluoromethyl)phenyl]-[(1R,8S)-5-pyridin-2-yl-3,4,6,11-tetrazatricyclo[6.2.1.02,6]undeca-2,4-dien-11-yl]methanone (PubChem CID 90414150) has the molecular formula C21H18F3N5O and a molecular weight of 413.40 g/mol. Its IUPAC name is [2-methyl-3-(trifluoromethyl)phenyl]-[(1R,8S)-5-pyridin-2-yl-3,4,6,11-tetrazatricyclo[6.2.1.02,6]undeca-2,4-dien-11-yl]methanone.

Molecular Properties

Compound Name[2-methyl-3-(trifluoromethyl)phenyl]-[(1R,8S)-5-pyridin-2-yl-3,4,6,11-tetrazatricyclo[6.2.1.02,6]undeca-2,4-dien-11-yl]methanone
PubChem CID90414150
Molecular FormulaC21H18F3N5O
Molecular Weight413.40 g/mol
Exact Mass413.15
IUPAC Name[2-methyl-3-(trifluoromethyl)phenyl]-[(1R,8S)-5-pyridin-2-yl-3,4,6,11-tetrazatricyclo[6.2.1.02,6]undeca-2,4-dien-11-yl]methanone
SMILESCc1c(C(=O)N2[C@H]3CC[C@@H]2c2nnc(-c4ccccn4)n2C3)cccc1C(F)(F)F
InChIInChI=1S/C21H18F3N5O/c1-12-14(5-4-6-15(12)21(22,23)24)20(30)29-13-8-9-17(29)19-27-26-18(28(19)11-13)16-7-2-3-10-25-16/h2-7,10,13,17H,8-9,11H2,1H3/t13-,17+/m0/s1
InChIKeyBAFAGPLAUVJQTL-SUMWQHHRSA-N
XLogP4.03
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.40
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-methyl-3-(trifluoromethyl)phenyl]-[(1R,8S)-5-pyridin-2-yl-3,4,6,11-tetrazatricyclo[6.2.1.02,6]undeca-2,4-dien-11-yl]methanone?
The IUPAC name of [2-methyl-3-(trifluoromethyl)phenyl]-[(1R,8S)-5-pyridin-2-yl-3,4,6,11-tetrazatricyclo[6.2.1.02,6]undeca-2,4-dien-11-yl]methanone (CID 90414150) is [2-methyl-3-(trifluoromethyl)phenyl]-[(1R,8S)-5-pyridin-2-yl-3,4,6,11-tetrazatricyclo[6.2.1.02,6]undeca-2,4-dien-11-yl]methanone.
What is the SMILES notation for [2-methyl-3-(trifluoromethyl)phenyl]-[(1R,8S)-5-pyridin-2-yl-3,4,6,11-tetrazatricyclo[6.2.1.02,6]undeca-2,4-dien-11-yl]methanone?
The canonical SMILES for [2-methyl-3-(trifluoromethyl)phenyl]-[(1R,8S)-5-pyridin-2-yl-3,4,6,11-tetrazatricyclo[6.2.1.02,6]undeca-2,4-dien-11-yl]methanone is Cc1c(C(=O)N2[C@H]3CC[C@@H]2c2nnc(-c4ccccn4)n2C3)cccc1C(F)(F)F.
What is the InChIKey of [2-methyl-3-(trifluoromethyl)phenyl]-[(1R,8S)-5-pyridin-2-yl-3,4,6,11-tetrazatricyclo[6.2.1.02,6]undeca-2,4-dien-11-yl]methanone?
The InChIKey is BAFAGPLAUVJQTL-SUMWQHHRSA-N. The full InChI is InChI=1S/C21H18F3N5O/c1-12-14(5-4-6-15(12)21(22,23)24)20(30)29-13-8-9-17(29)19-27-26-18(28(19)11-13)16-7-2-3-10-25-16/h2-7,10,13,17H,8-9,11H2,1H3/t13-,17+/m0/s1.
What are the key properties of [2-methyl-3-(trifluoromethyl)phenyl]-[(1R,8S)-5-pyridin-2-yl-3,4,6,11-tetrazatricyclo[6.2.1.02,6]undeca-2,4-dien-11-yl]methanone?
[2-methyl-3-(trifluoromethyl)phenyl]-[(1R,8S)-5-pyridin-2-yl-3,4,6,11-tetrazatricyclo[6.2.1.02,6]undeca-2,4-dien-11-yl]methanone has a molecular weight of 413.40 g/mol, XLogP of 4.03, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-3-(trifluoromethyl)phenyl]-[(1R,8S)-5-pyridin-2-yl-3,4,6,11-tetrazatricyclo[6.2.1.02,6]undeca-2,4-dien-11-yl]methanone is sourced from PubChem (CID 90414150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).