formic acid;(1R,8S,9S)-8-(3-methylbutyl)-11-[[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C24H31F3N4O3 — CID 166599058

IUPACformic acid;(1R,8S,9S)-8-(3-methylbutyl)-11-[[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCc1nc(C(F)(F)F)ncc1CN1C[C@H]2C[C@@H](C1)[C@H](CCC(C)C)n1c2cccc1=O.O=CO
InChIInChI=1S/C23H29F3N4O.CH2O2/c1-14(2)7-8-20-17-9-16(19-5-4-6-21(31)30(19)20)11-29(12-17)13-18-10-27-22(23(24,25)26)28-15(18)3;2-1-3/h4-6,10,14,16-17,20H,7-9,11-13H2,1-3H3;1H,(H,2,3)/t16-,17+,20+;/m1./s1
InChIKeyGWVPWGQXHQALMD-YIRZJBPYSA-N
MW480.53 g/mol
LogP4.26
Rot. Bonds5

About formic acid;(1R,8S,9S)-8-(3-methylbutyl)-11-[[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

formic acid;(1R,8S,9S)-8-(3-methylbutyl)-11-[[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 166599058) has the molecular formula C24H31F3N4O3 and a molecular weight of 480.53 g/mol. Its IUPAC name is formic acid;(1R,8S,9S)-8-(3-methylbutyl)-11-[[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

Compound Nameformic acid;(1R,8S,9S)-8-(3-methylbutyl)-11-[[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
PubChem CID166599058
Molecular FormulaC24H31F3N4O3
Molecular Weight480.53 g/mol
Exact Mass480.23
IUPAC Nameformic acid;(1R,8S,9S)-8-(3-methylbutyl)-11-[[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCc1nc(C(F)(F)F)ncc1CN1C[C@H]2C[C@@H](C1)[C@H](CCC(C)C)n1c2cccc1=O.O=CO
InChIInChI=1S/C23H29F3N4O.CH2O2/c1-14(2)7-8-20-17-9-16(19-5-4-6-21(31)30(19)20)11-29(12-17)13-18-10-27-22(23(24,25)26)28-15(18)3;2-1-3/h4-6,10,14,16-17,20H,7-9,11-13H2,1-3H3;1H,(H,2,3)/t16-,17+,20+;/m1./s1
InChIKeyGWVPWGQXHQALMD-YIRZJBPYSA-N
XLogP4.26
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.53
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze formic acid;(1R,8S,9S)-8-(3-methylbutyl)-11-[[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of formic acid;(1R,8S,9S)-8-(3-methylbutyl)-11-[[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The IUPAC name of formic acid;(1R,8S,9S)-8-(3-methylbutyl)-11-[[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 166599058) is formic acid;(1R,8S,9S)-8-(3-methylbutyl)-11-[[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.
What is the SMILES notation for formic acid;(1R,8S,9S)-8-(3-methylbutyl)-11-[[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The canonical SMILES for formic acid;(1R,8S,9S)-8-(3-methylbutyl)-11-[[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is Cc1nc(C(F)(F)F)ncc1CN1C[C@H]2C[C@@H](C1)[C@H](CCC(C)C)n1c2cccc1=O.O=CO.
What is the InChIKey of formic acid;(1R,8S,9S)-8-(3-methylbutyl)-11-[[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The InChIKey is GWVPWGQXHQALMD-YIRZJBPYSA-N. The full InChI is InChI=1S/C23H29F3N4O.CH2O2/c1-14(2)7-8-20-17-9-16(19-5-4-6-21(31)30(19)20)11-29(12-17)13-18-10-27-22(23(24,25)26)28-15(18)3;2-1-3/h4-6,10,14,16-17,20H,7-9,11-13H2,1-3H3;1H,(H,2,3)/t16-,17+,20+;/m1./s1.
What are the key properties of formic acid;(1R,8S,9S)-8-(3-methylbutyl)-11-[[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
formic acid;(1R,8S,9S)-8-(3-methylbutyl)-11-[[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 480.53 g/mol, XLogP of 4.26, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;(1R,8S,9S)-8-(3-methylbutyl)-11-[[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 166599058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).