(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

C23H26F3N5O — CID 166476536

IUPAC(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
SMILESCc1c(C(C)/N=c2\nc3n(c4c2CN(C(=O)C2(C)CC2)C4)CCN3)cccc1C(F)(F)F
InChIInChI=1S/C23H26F3N5O/c1-13-15(5-4-6-17(13)23(24,25)26)14(2)28-19-16-11-30(20(32)22(3)7-8-22)12-18(16)31-10-9-27-21(31)29-19/h4-6,14H,7-12H2,1-3H3,(H,27,28,29)
InChIKeyAQXSDPIGZUZKFZ-UHFFFAOYSA-N
MW445.49 g/mol
LogP3.94
Rot. Bonds3

About (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

(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 (PubChem CID 166476536) has the molecular formula C23H26F3N5O and a molecular weight of 445.49 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID166476536
Molecular FormulaC23H26F3N5O
Molecular Weight445.49 g/mol
Exact Mass445.21
IUPAC Name(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
SMILESCc1c(C(C)/N=c2\nc3n(c4c2CN(C(=O)C2(C)CC2)C4)CCN3)cccc1C(F)(F)F
InChIInChI=1S/C23H26F3N5O/c1-13-15(5-4-6-17(13)23(24,25)26)14(2)28-19-16-11-30(20(32)22(3)7-8-22)12-18(16)31-10-9-27-21(31)29-19/h4-6,14H,7-12H2,1-3H3,(H,27,28,29)
InChIKeyAQXSDPIGZUZKFZ-UHFFFAOYSA-N
XLogP3.94
TPSA62.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.49
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Related Compounds

4-[10-[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]imino-12-methyl-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,11-tetraen-7-yl]-1-methylpyridin-2-one
CID 169958527
1-methyl-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 169958530
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
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]-1-methylpyridin-2-one
CID 169958584
5-[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]-1H-pyridin-2-one
CID 175681997
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-[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]-1-(trifluoromethyl)pyridin-2-one
CID 175681999
[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
2-cyclopentyl-4-propyl-8-[[3-(trifluoromethyl)phenyl]methyl]-8,9-dihydro-7H-imidazo[2,1-f]purin-5-one
CID 135839088
N-[3-[3-(1,1-difluoroethyl)phenyl]-3-(5,6-dihydro-1H-benzimidazol-2-ylamino)propyl]-2,2,2-trifluoroacetamide
CID 137545522
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1c(C(C)/N=c2\nc3n(c4c2CN(C(=O)C2(C)CC2)C4)CCN3)cccc1C(F)(F)F.
What is the InChIKey of (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?
The InChIKey is AQXSDPIGZUZKFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F3N5O/c1-13-15(5-4-6-17(13)23(24,25)26)14(2)28-19-16-11-30(20(32)22(3)7-8-22)12-18(16)31-10-9-27-21(31)29-19/h4-6,14H,7-12H2,1-3H3,(H,27,28,29).
What are the key properties of (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?
(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 has a molecular weight of 445.49 g/mol, XLogP of 3.94, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 166476536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).