(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

C23H29F3N4O — CID 165424033

IUPAC(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
InChIInChI=1S/C23H29F3N4O/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/h4-6,10,14,16-17,20H,7-9,11-13H2,1-3H3/t16-,17+,20+/m1/s1
InChIKeyZQPJVXRGRIFQDP-UWVAXJGDSA-N
MW434.51 g/mol
LogP4.56
Rot. Bonds5

About (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

(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 165424033) has the molecular formula C23H29F3N4O and a molecular weight of 434.51 g/mol. Its IUPAC name is (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 Name(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 CID165424033
Molecular FormulaC23H29F3N4O
Molecular Weight434.51 g/mol
Exact Mass434.23
IUPAC Name(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
InChIInChI=1S/C23H29F3N4O/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/h4-6,10,14,16-17,20H,7-9,11-13H2,1-3H3/t16-,17+,20+/m1/s1
InChIKeyZQPJVXRGRIFQDP-UWVAXJGDSA-N
XLogP4.56
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.51
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (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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Related Compounds

2-fluoro-1-[4-[(3Z,5Z)-2-[[2-(trifluoromethyl)pyrimidin-5-yl]methyl]hepta-1,3,5-trien-3-yl]piperidin-1-yl]prop-2-en-1-one
CID 169205319
(1S,5S)-3-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]-1,2,3,4,5,6-hexahydro-8H-1,5-methanopyrido[1,2-a][1,5]diazocin-8-one
CID 56916957
11-[4-(3,3,3-Trifluoropropyl)pyrimidin-2-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 76440138
5-[(1-{[4-methyl-2-(trifluoromethyl)-5-pyrimidinyl]methyl}-4-piperidinyl)methyl]-2(1H)-pyridinone
CID 138382338
1-methyl-4-(1-{[4-methyl-2-(trifluoromethyl)-5-pyrimidinyl]methyl}-4-piperidinyl)-2(1H)-pyridinone
CID 138383614
11-(6-Ethyl-5-fluoropyrimidin-4-yl)-7,11-diazatricyclo[7.3.1.0^{2,7}]trideca-2,4-dien-6-one
CID 146077817
11-[2-Methyl-6-(trifluoromethyl)pyrimidin-4-yl]-7,11-diazatricyclo[7.3.1.0^{2,7}]trideca-2,4-dien-6-one
CID 146077818
N-(1-methyl-2-oxo-8,8a-dihydroquinolin-5-yl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carboxamide
CID 162580611
(1R,8S,9S)-11-(5-fluoro-2-pyrimidinyl)-8-(3-methylbutyl)-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-dien-6-one
CID 164688038
(1R,8S,9S)-11-(6-ethyl-5-fluoro-4-pyrimidinyl)-8-(3-methylbutyl)-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-dien-6-one
CID 164694454
(1R,8S,9S)-8-benzyl-11-[2-(trifluoromethyl)-4-pyrimidinyl]-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-dien-6-one
CID 164698790
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

Frequently Asked Questions

What is the IUPAC name of (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 (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 165424033) is (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 (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 (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.
What is the InChIKey of (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 ZQPJVXRGRIFQDP-UWVAXJGDSA-N. The full InChI is InChI=1S/C23H29F3N4O/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/h4-6,10,14,16-17,20H,7-9,11-13H2,1-3H3/t16-,17+,20+/m1/s1.
What are the key properties of (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?
(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 434.51 g/mol, XLogP of 4.56, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 165424033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).