[12,12-dimethyl-7-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethylimino]-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),8-dien-4-yl]-(1-methylcyclopropyl)methanone

C25H30F3N5O — CID 166476594

IUPAC[12,12-dimethyl-7-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethylimino]-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),8-dien-4-yl]-(1-methylcyclopropyl)methanone
SMILESCc1c(C(C)/N=c2\nc3n(c4c2CN(C(=O)C2(C)CC2)C4)C(C)(C)CN3)cccc1C(F)(F)F
InChIInChI=1S/C25H30F3N5O/c1-14-16(7-6-8-18(14)25(26,27)28)15(2)30-20-17-11-32(21(34)24(5)9-10-24)12-19(17)33-22(31-20)29-13-23(33,3)4/h6-8,15H,9-13H2,1-5H3,(H,29,30,31)
InChIKeyUSRLITSIOWSYFR-UHFFFAOYSA-N
MW473.54 g/mol
LogP4.68
Rot. Bonds3

About [12,12-dimethyl-7-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethylimino]-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),8-dien-4-yl]-(1-methylcyclopropyl)methanone

[12,12-dimethyl-7-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethylimino]-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),8-dien-4-yl]-(1-methylcyclopropyl)methanone (PubChem CID 166476594) has the molecular formula C25H30F3N5O and a molecular weight of 473.54 g/mol. Its IUPAC name is [12,12-dimethyl-7-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethylimino]-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),8-dien-4-yl]-(1-methylcyclopropyl)methanone.

Molecular Properties

Compound Name[12,12-dimethyl-7-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethylimino]-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),8-dien-4-yl]-(1-methylcyclopropyl)methanone
PubChem CID166476594
Molecular FormulaC25H30F3N5O
Molecular Weight473.54 g/mol
Exact Mass473.24
IUPAC Name[12,12-dimethyl-7-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethylimino]-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),8-dien-4-yl]-(1-methylcyclopropyl)methanone
SMILESCc1c(C(C)/N=c2\nc3n(c4c2CN(C(=O)C2(C)CC2)C4)C(C)(C)CN3)cccc1C(F)(F)F
InChIInChI=1S/C25H30F3N5O/c1-14-16(7-6-8-18(14)25(26,27)28)15(2)30-20-17-11-32(21(34)24(5)9-10-24)12-19(17)33-22(31-20)29-13-23(33,3)4/h6-8,15H,9-13H2,1-5H3,(H,29,30,31)
InChIKeyUSRLITSIOWSYFR-UHFFFAOYSA-N
XLogP4.68
TPSA62.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.54
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-ethyl-5-[12-methyl-10-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]imino-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,11-tetraen-7-yl]pyridin-2-one
CID 169958542
1-methyl-3-[12-methyl-10-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]imino-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,11-tetraen-7-yl]pyridin-2-one
CID 169958543
1-[4-[10-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]imino-12-methyl-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,11-tetraen-7-yl]-3,6-dihydro-2H-pyridin-1-yl]ethanone
CID 175681998
[4-[10-[(1R)-1-(2,3-difluorophenyl)ethyl]imino-12-methyl-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,11-tetraen-7-yl]-3,6-dihydro-2H-pyridin-1-yl]-(1-fluorocyclopropyl)methanone
CID 175682002
8-[(2-ethyl-4-fluoro-6-methylphenyl)methylamino]-2,3-dimethyl-3H-imidazo[1,2-a]pyridine-2-carboxamide
CID 87913182
N-[1-[(3E)-3-[(6E)-4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-6-ethylidene-2-methylpyrimidin-5-ylidene]prop-1-en-2-yl]pyrrolidin-3-yl]acetamide
CID 156726422
N-[4-[(6-fluoro-3a-methyl-3,4-dihydro-1H-benzimidazol-2-ylidene)amino]-4-[3-(trifluoromethyl)phenyl]butyl]acetamide
CID 163637155
[7-[1-[3-Amino-5-(trifluoromethyl)phenyl]ethylimino]-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),8-dien-4-yl]-(1-methylcyclopropyl)methanone
CID 166476215
[7-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]imino-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),8-dien-4-yl]-(1-methylcyclopropyl)methanone
CID 166476495
(1-Methylcyclopropyl)-[7-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethylimino]-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),8-dien-4-yl]methanone
CID 166476536
[12,12-dimethyl-7-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]imino-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),8-dien-4-yl]-(1-methylcyclopropyl)methanone
CID 166476619
(1-methylcyclopropyl)-[7-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]imino-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),8-dien-4-yl]methanone
CID 166476641

Frequently Asked Questions

What is the IUPAC name of [12,12-dimethyl-7-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethylimino]-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),8-dien-4-yl]-(1-methylcyclopropyl)methanone?
The IUPAC name of [12,12-dimethyl-7-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethylimino]-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),8-dien-4-yl]-(1-methylcyclopropyl)methanone (CID 166476594) is [12,12-dimethyl-7-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethylimino]-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),8-dien-4-yl]-(1-methylcyclopropyl)methanone.
What is the SMILES notation for [12,12-dimethyl-7-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethylimino]-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),8-dien-4-yl]-(1-methylcyclopropyl)methanone?
The canonical SMILES for [12,12-dimethyl-7-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethylimino]-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),8-dien-4-yl]-(1-methylcyclopropyl)methanone is Cc1c(C(C)/N=c2\nc3n(c4c2CN(C(=O)C2(C)CC2)C4)C(C)(C)CN3)cccc1C(F)(F)F.
What is the InChIKey of [12,12-dimethyl-7-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethylimino]-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),8-dien-4-yl]-(1-methylcyclopropyl)methanone?
The InChIKey is USRLITSIOWSYFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30F3N5O/c1-14-16(7-6-8-18(14)25(26,27)28)15(2)30-20-17-11-32(21(34)24(5)9-10-24)12-19(17)33-22(31-20)29-13-23(33,3)4/h6-8,15H,9-13H2,1-5H3,(H,29,30,31).
What are the key properties of [12,12-dimethyl-7-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethylimino]-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),8-dien-4-yl]-(1-methylcyclopropyl)methanone?
[12,12-dimethyl-7-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethylimino]-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),8-dien-4-yl]-(1-methylcyclopropyl)methanone has a molecular weight of 473.54 g/mol, XLogP of 4.68, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [12,12-dimethyl-7-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethylimino]-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),8-dien-4-yl]-(1-methylcyclopropyl)methanone is sourced from PubChem (CID 166476594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).