(1R,2S,8S,9S)-8-(3-methylbutyl)-11-[2-(trifluoromethyl)pyrimidin-4-yl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one

C21H29F3N4O — CID 164688010

IUPAC(1R,2S,8S,9S)-8-(3-methylbutyl)-11-[2-(trifluoromethyl)pyrimidin-4-yl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
SMILESCC(C)CC[C@H]1[C@H]2C[C@H](CN(c3ccnc(C(F)(F)F)n3)C2)[C@@H]2CCCC(=O)N21
InChIInChI=1S/C21H29F3N4O/c1-13(2)6-7-17-15-10-14(16-4-3-5-19(29)28(16)17)11-27(12-15)18-8-9-25-20(26-18)21(22,23)24/h8-9,13-17H,3-7,10-12H2,1-2H3/t14-,15+,16+,17+/m1/s1
InChIKeyOIZLLAAJVDKUMQ-QZWWFDLISA-N
MW410.48 g/mol
LogP4.14
Rot. Bonds4

About (1R,2S,8S,9S)-8-(3-methylbutyl)-11-[2-(trifluoromethyl)pyrimidin-4-yl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one

(1R,2S,8S,9S)-8-(3-methylbutyl)-11-[2-(trifluoromethyl)pyrimidin-4-yl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one (PubChem CID 164688010) has the molecular formula C21H29F3N4O and a molecular weight of 410.48 g/mol. Its IUPAC name is (1R,2S,8S,9S)-8-(3-methylbutyl)-11-[2-(trifluoromethyl)pyrimidin-4-yl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one.

Molecular Properties

Compound Name(1R,2S,8S,9S)-8-(3-methylbutyl)-11-[2-(trifluoromethyl)pyrimidin-4-yl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
PubChem CID164688010
Molecular FormulaC21H29F3N4O
Molecular Weight410.48 g/mol
Exact Mass410.23
IUPAC Name(1R,2S,8S,9S)-8-(3-methylbutyl)-11-[2-(trifluoromethyl)pyrimidin-4-yl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
SMILESCC(C)CC[C@H]1[C@H]2C[C@H](CN(c3ccnc(C(F)(F)F)n3)C2)[C@@H]2CCCC(=O)N21
InChIInChI=1S/C21H29F3N4O/c1-13(2)6-7-17-15-10-14(16-4-3-5-19(29)28(16)17)11-27(12-15)18-8-9-25-20(26-18)21(22,23)24/h8-9,13-17H,3-7,10-12H2,1-2H3/t14-,15+,16+,17+/m1/s1
InChIKeyOIZLLAAJVDKUMQ-QZWWFDLISA-N
XLogP4.14
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.48
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (1R,2S,8S,9S)-8-(3-methylbutyl)-11-[2-(trifluoromethyl)pyrimidin-4-yl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,8S,9S)-8-(3-methylbutyl)-11-[2-(trifluoromethyl)pyrimidin-4-yl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
The IUPAC name of (1R,2S,8S,9S)-8-(3-methylbutyl)-11-[2-(trifluoromethyl)pyrimidin-4-yl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one (CID 164688010) is (1R,2S,8S,9S)-8-(3-methylbutyl)-11-[2-(trifluoromethyl)pyrimidin-4-yl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one.
What is the SMILES notation for (1R,2S,8S,9S)-8-(3-methylbutyl)-11-[2-(trifluoromethyl)pyrimidin-4-yl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
The canonical SMILES for (1R,2S,8S,9S)-8-(3-methylbutyl)-11-[2-(trifluoromethyl)pyrimidin-4-yl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one is CC(C)CC[C@H]1[C@H]2C[C@H](CN(c3ccnc(C(F)(F)F)n3)C2)[C@@H]2CCCC(=O)N21.
What is the InChIKey of (1R,2S,8S,9S)-8-(3-methylbutyl)-11-[2-(trifluoromethyl)pyrimidin-4-yl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
The InChIKey is OIZLLAAJVDKUMQ-QZWWFDLISA-N. The full InChI is InChI=1S/C21H29F3N4O/c1-13(2)6-7-17-15-10-14(16-4-3-5-19(29)28(16)17)11-27(12-15)18-8-9-25-20(26-18)21(22,23)24/h8-9,13-17H,3-7,10-12H2,1-2H3/t14-,15+,16+,17+/m1/s1.
What are the key properties of (1R,2S,8S,9S)-8-(3-methylbutyl)-11-[2-(trifluoromethyl)pyrimidin-4-yl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
(1R,2S,8S,9S)-8-(3-methylbutyl)-11-[2-(trifluoromethyl)pyrimidin-4-yl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one has a molecular weight of 410.48 g/mol, XLogP of 4.14, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,8S,9S)-8-(3-methylbutyl)-11-[2-(trifluoromethyl)pyrimidin-4-yl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one is sourced from PubChem (CID 164688010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).