11-chloro-N-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-2,5,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,9,11-tetraen-8-imine

C19H17ClF3N5 — CID 166476753

IUPAC11-chloro-N-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-2,5,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,9,11-tetraen-8-imine
SMILESCc1c(C(C)/N=c2\nc3n(c4cnc(Cl)cc24)CCN3)cccc1C(F)(F)F
InChIInChI=1S/C19H17ClF3N5/c1-10-12(4-3-5-14(10)19(21,22)23)11(2)26-17-13-8-16(20)25-9-15(13)28-7-6-24-18(28)27-17/h3-5,8-9,11H,6-7H2,1-2H3,(H,24,26,27)
InChIKeyNXLPMDOECSKQPK-UHFFFAOYSA-N
MW407.83 g/mol
LogP4.50
Rot. Bonds2

About 11-chloro-N-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-2,5,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,9,11-tetraen-8-imine

11-chloro-N-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-2,5,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,9,11-tetraen-8-imine (PubChem CID 166476753) has the molecular formula C19H17ClF3N5 and a molecular weight of 407.83 g/mol. Its IUPAC name is 11-chloro-N-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-2,5,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,9,11-tetraen-8-imine.

Molecular Properties

Compound Name11-chloro-N-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-2,5,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,9,11-tetraen-8-imine
PubChem CID166476753
Molecular FormulaC19H17ClF3N5
Molecular Weight407.83 g/mol
Exact Mass407.11
IUPAC Name11-chloro-N-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-2,5,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,9,11-tetraen-8-imine
SMILESCc1c(C(C)/N=c2\nc3n(c4cnc(Cl)cc24)CCN3)cccc1C(F)(F)F
InChIInChI=1S/C19H17ClF3N5/c1-10-12(4-3-5-14(10)19(21,22)23)11(2)26-17-13-8-16(20)25-9-15(13)28-7-6-24-18(28)27-17/h3-5,8-9,11H,6-7H2,1-2H3,(H,24,26,27)
InChIKeyNXLPMDOECSKQPK-UHFFFAOYSA-N
XLogP4.50
TPSA55.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.83
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 11-chloro-N-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-2,5,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,9,11-tetraen-8-imine with MolForge

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Related Compounds

7-(3,6-dihydro-2H-pyran-4-yl)-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-2,3-dihydro-1H-imidazo[1,2-a]quinazolin-5-imine
CID 166476453
6-(4,4-difluoropiperidin-1-yl)-1,2-dimethyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]pyrido[3,4-d]pyrimidin-4-imine
CID 171724681
1-[(2R)-4-[1,2-dimethyl-4-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]iminopyrido[3,4-d]pyrimidin-6-yl]-4-hydroxy-2-methylpiperidin-1-yl]ethanone
CID 171566408
6-chloro-N-[1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-1,2-dimethylpyrido[3,4-d]pyrimidin-4-imine
CID 174240668
4-[1,2-dimethyl-4-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]iminopyrido[3,4-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxamide
CID 171566371
1-[4-[1,2-dimethyl-4-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]iminopyrido[3,4-d]pyrimidin-6-yl]-2-methyl-3,6-dihydro-2H-pyridin-1-yl]ethanone
CID 174240578
8-methoxy-1,1-dimethyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-7-(oxolan-3-yloxy)-2,3-dihydroimidazo[1,2-a]quinazolin-5-imine
CID 166476642
1-[4-[2-cyclopropyl-1-methyl-4-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]iminopyrido[3,4-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]ethanone
CID 171566481
[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]-(4-methoxyoxan-4-yl)methanone
CID 166476585
3-[(1R)-1-[(1,2-dimethyl-6-pyrrolidin-1-ylpyrido[3,4-d]pyrimidin-4-ylidene)amino]ethyl]-2-methylbenzonitrile
CID 171566390
2-chloro-5-propan-2-yl-4-(trifluoromethyl)pyridine
CID 135179269
1-[10-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylimino]-12-methyl-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,11-tetraen-7-yl]-4-methylpiperidin-4-ol
CID 176632972

Frequently Asked Questions

What is the IUPAC name of 11-chloro-N-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-2,5,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,9,11-tetraen-8-imine?
The IUPAC name of 11-chloro-N-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-2,5,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,9,11-tetraen-8-imine (CID 166476753) is 11-chloro-N-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-2,5,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,9,11-tetraen-8-imine.
What is the SMILES notation for 11-chloro-N-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-2,5,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,9,11-tetraen-8-imine?
The canonical SMILES for 11-chloro-N-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-2,5,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,9,11-tetraen-8-imine is Cc1c(C(C)/N=c2\nc3n(c4cnc(Cl)cc24)CCN3)cccc1C(F)(F)F.
What is the InChIKey of 11-chloro-N-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-2,5,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,9,11-tetraen-8-imine?
The InChIKey is NXLPMDOECSKQPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClF3N5/c1-10-12(4-3-5-14(10)19(21,22)23)11(2)26-17-13-8-16(20)25-9-15(13)28-7-6-24-18(28)27-17/h3-5,8-9,11H,6-7H2,1-2H3,(H,24,26,27).
What are the key properties of 11-chloro-N-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-2,5,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,9,11-tetraen-8-imine?
11-chloro-N-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-2,5,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,9,11-tetraen-8-imine has a molecular weight of 407.83 g/mol, XLogP of 4.50, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-chloro-N-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-2,5,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,9,11-tetraen-8-imine is sourced from PubChem (CID 166476753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).