11-methyl-13-[4-[[[1-(trifluoromethyl)cyclopropyl]amino]methyl]cyclohexyl]-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-10-one

C21H26F3N5O — CID 78320867

IUPAC11-methyl-13-[4-[[[1-(trifluoromethyl)cyclopropyl]amino]methyl]cyclohexyl]-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-10-one
SMILESCN1CN(C2CCC(CNC3(C(F)(F)F)CC3)CC2)c2c(cnc3[nH]ccc23)C1=O
InChIInChI=1S/C21H26F3N5O/c1-28-12-29(17-15-6-9-25-18(15)26-11-16(17)19(28)30)14-4-2-13(3-5-14)10-27-20(7-8-20)21(22,23)24/h6,9,11,13-14,27H,2-5,7-8,10,12H2,1H3,(H,25,26)
InChIKeyKNSNQUJTQSTIFH-UHFFFAOYSA-N
MW421.47 g/mol
LogP3.66
Rot. Bonds4

About 11-methyl-13-[4-[[[1-(trifluoromethyl)cyclopropyl]amino]methyl]cyclohexyl]-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-10-one

11-methyl-13-[4-[[[1-(trifluoromethyl)cyclopropyl]amino]methyl]cyclohexyl]-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-10-one (PubChem CID 78320867) has the molecular formula C21H26F3N5O and a molecular weight of 421.47 g/mol. Its IUPAC name is 11-methyl-13-[4-[[[1-(trifluoromethyl)cyclopropyl]amino]methyl]cyclohexyl]-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-10-one.

Molecular Properties

Compound Name11-methyl-13-[4-[[[1-(trifluoromethyl)cyclopropyl]amino]methyl]cyclohexyl]-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-10-one
PubChem CID78320867
Molecular FormulaC21H26F3N5O
Molecular Weight421.47 g/mol
Exact Mass421.21
IUPAC Name11-methyl-13-[4-[[[1-(trifluoromethyl)cyclopropyl]amino]methyl]cyclohexyl]-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-10-one
SMILESCN1CN(C2CCC(CNC3(C(F)(F)F)CC3)CC2)c2c(cnc3[nH]ccc23)C1=O
InChIInChI=1S/C21H26F3N5O/c1-28-12-29(17-15-6-9-25-18(15)26-11-16(17)19(28)30)14-4-2-13(3-5-14)10-27-20(7-8-20)21(22,23)24/h6,9,11,13-14,27H,2-5,7-8,10,12H2,1H3,(H,25,26)
InChIKeyKNSNQUJTQSTIFH-UHFFFAOYSA-N
XLogP3.66
TPSA64.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.47
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 11-methyl-13-[4-[[[1-(trifluoromethyl)cyclopropyl]amino]methyl]cyclohexyl]-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-10-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11-methyl-13-[4-[[[1-(trifluoromethyl)cyclopropyl]amino]methyl]cyclohexyl]-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-10-one?
The IUPAC name of 11-methyl-13-[4-[[[1-(trifluoromethyl)cyclopropyl]amino]methyl]cyclohexyl]-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-10-one (CID 78320867) is 11-methyl-13-[4-[[[1-(trifluoromethyl)cyclopropyl]amino]methyl]cyclohexyl]-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-10-one.
What is the SMILES notation for 11-methyl-13-[4-[[[1-(trifluoromethyl)cyclopropyl]amino]methyl]cyclohexyl]-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-10-one?
The canonical SMILES for 11-methyl-13-[4-[[[1-(trifluoromethyl)cyclopropyl]amino]methyl]cyclohexyl]-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-10-one is CN1CN(C2CCC(CNC3(C(F)(F)F)CC3)CC2)c2c(cnc3[nH]ccc23)C1=O.
What is the InChIKey of 11-methyl-13-[4-[[[1-(trifluoromethyl)cyclopropyl]amino]methyl]cyclohexyl]-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-10-one?
The InChIKey is KNSNQUJTQSTIFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F3N5O/c1-28-12-29(17-15-6-9-25-18(15)26-11-16(17)19(28)30)14-4-2-13(3-5-14)10-27-20(7-8-20)21(22,23)24/h6,9,11,13-14,27H,2-5,7-8,10,12H2,1H3,(H,25,26).
What are the key properties of 11-methyl-13-[4-[[[1-(trifluoromethyl)cyclopropyl]amino]methyl]cyclohexyl]-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-10-one?
11-methyl-13-[4-[[[1-(trifluoromethyl)cyclopropyl]amino]methyl]cyclohexyl]-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-10-one has a molecular weight of 421.47 g/mol, XLogP of 3.66, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-methyl-13-[4-[[[1-(trifluoromethyl)cyclopropyl]amino]methyl]cyclohexyl]-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-10-one is sourced from PubChem (CID 78320867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).