[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

C22H25F3N6O — CID 166476215

IUPAC[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
SMILESCC(/N=c1\nc2n(c3c1CN(C(=O)C1(C)CC1)C3)CCN2)c1cc(N)cc(C(F)(F)F)c1
InChIInChI=1S/C22H25F3N6O/c1-12(13-7-14(22(23,24)25)9-15(26)8-13)28-18-16-10-30(19(32)21(2)3-4-21)11-17(16)31-6-5-27-20(31)29-18/h7-9,12H,3-6,10-11,26H2,1-2H3,(H,27,28,29)
InChIKeyUPPLHXCLEUVOJP-UHFFFAOYSA-N
MW446.48 g/mol
LogP3.21
Rot. Bonds3

About [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

[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 (PubChem CID 166476215) has the molecular formula C22H25F3N6O and a molecular weight of 446.48 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID166476215
Molecular FormulaC22H25F3N6O
Molecular Weight446.48 g/mol
Exact Mass446.20
IUPAC Name[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
SMILESCC(/N=c1\nc2n(c3c1CN(C(=O)C1(C)CC1)C3)CCN2)c1cc(N)cc(C(F)(F)F)c1
InChIInChI=1S/C22H25F3N6O/c1-12(13-7-14(22(23,24)25)9-15(26)8-13)28-18-16-10-30(19(32)21(2)3-4-21)11-17(16)31-6-5-27-20(31)29-18/h7-9,12H,3-6,10-11,26H2,1-2H3,(H,27,28,29)
InChIKeyUPPLHXCLEUVOJP-UHFFFAOYSA-N
XLogP3.21
TPSA88.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.48
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[10-[(1R)-1-[3-amino-5-(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 169958526
4-[3,5-bis(trifluoromethyl)anilino]-2-[(1-methylpyrrolidin-3-yl)amino]-2,6-dihydro-1H-pyrido[4,3-d]pyrimidin-5-one
CID 137031095
1-[C-(2-aminocyclopenten-1-yl)-N-phenylcarbonimidoyl]-3-[(3S,4R)-4-phenyl-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea
CID 137119784
[4-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]imino-2,7-dimethyl-4a,7a-dihydro-3H-pyrrolo[2,3-d]pyrimidin-6-yl]-(4-methylpiperazin-1-yl)methanone
CID 155686409
1-[4-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]imino-2-chloro-2-methyl-3,5,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-6-carbonyl]cyclopropane-1-carbonitrile
CID 155686774
4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-6-(morpholine-4-carbonyl)-5,7-dihydro-1H-pyrrolo[3,4-d]pyrimidin-2-one
CID 155687407
[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-1,2,5,7-tetrahydropyrrolo[3,4-d]pyrimidin-6-yl]-(1-methylpiperidin-4-yl)methanone
CID 162762954
5-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-3-cyclopentyl-7-methylpyrimido[4,5-d]pyrimidin-2-one
CID 163365585
[4-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]imino-2-methyl-3,7a-dihydropyrrolo[2,3-d]pyrimidin-6-yl]-(4-cyclopropylpiperazin-1-yl)methanone
CID 164755059
[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-bicyclo[1.1.1]pentanyl)methanone
CID 166476204
(1-methoxycyclopropyl)-[7-[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]imino-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),8-dien-4-yl]methanone
CID 166476224
[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-bicyclo[1.1.1]pentanyl)methanone
CID 166476274

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CC(/N=c1\nc2n(c3c1CN(C(=O)C1(C)CC1)C3)CCN2)c1cc(N)cc(C(F)(F)F)c1.
What is the InChIKey of [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?
The InChIKey is UPPLHXCLEUVOJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F3N6O/c1-12(13-7-14(22(23,24)25)9-15(26)8-13)28-18-16-10-30(19(32)21(2)3-4-21)11-17(16)31-6-5-27-20(31)29-18/h7-9,12H,3-6,10-11,26H2,1-2H3,(H,27,28,29).
What are the key properties of [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?
[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 has a molecular weight of 446.48 g/mol, XLogP of 3.21, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 166476215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).