13-[4-[[[1-(trifluoromethyl)cyclopropyl]amino]methyl]cyclohexyl]-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-10,12-dione

C20H22F3N5O2 — CID 90335917

IUPAC13-[4-[[[1-(trifluoromethyl)cyclopropyl]amino]methyl]cyclohexyl]-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-10,12-dione
SMILESO=c1[nH]c(=O)n(C2CCC(CNC3(C(F)(F)F)CC3)CC2)c2c1cnc1[nH]ccc12
InChIInChI=1S/C20H22F3N5O2/c21-20(22,23)19(6-7-19)26-9-11-1-3-12(4-2-11)28-15-13-5-8-24-16(13)25-10-14(15)17(29)27-18(28)30/h5,8,10-12,26H,1-4,6-7,9H2,(H,24,25)(H,27,29,30)
InChIKeyKZAALCBMKULVAW-UHFFFAOYSA-N
MW421.42 g/mol
LogP2.98
Rot. Bonds4

About 13-[4-[[[1-(trifluoromethyl)cyclopropyl]amino]methyl]cyclohexyl]-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-10,12-dione

13-[4-[[[1-(trifluoromethyl)cyclopropyl]amino]methyl]cyclohexyl]-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-10,12-dione (PubChem CID 90335917) has the molecular formula C20H22F3N5O2 and a molecular weight of 421.42 g/mol. Its IUPAC name is 13-[4-[[[1-(trifluoromethyl)cyclopropyl]amino]methyl]cyclohexyl]-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-10,12-dione.

Molecular Properties

Compound Name13-[4-[[[1-(trifluoromethyl)cyclopropyl]amino]methyl]cyclohexyl]-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-10,12-dione
PubChem CID90335917
Molecular FormulaC20H22F3N5O2
Molecular Weight421.42 g/mol
Exact Mass421.17
IUPAC Name13-[4-[[[1-(trifluoromethyl)cyclopropyl]amino]methyl]cyclohexyl]-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-10,12-dione
SMILESO=c1[nH]c(=O)n(C2CCC(CNC3(C(F)(F)F)CC3)CC2)c2c1cnc1[nH]ccc12
InChIInChI=1S/C20H22F3N5O2/c21-20(22,23)19(6-7-19)26-9-11-1-3-12(4-2-11)28-15-13-5-8-24-16(13)25-10-14(15)17(29)27-18(28)30/h5,8,10-12,26H,1-4,6-7,9H2,(H,24,25)(H,27,29,30)
InChIKeyKZAALCBMKULVAW-UHFFFAOYSA-N
XLogP2.98
TPSA95.57 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.42
LogP ≤ 52.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 13-[4-[[[1-(trifluoromethyl)cyclopropyl]amino]methyl]cyclohexyl]-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-10,12-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 13-[4-[[[1-(trifluoromethyl)cyclopropyl]amino]methyl]cyclohexyl]-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-10,12-dione?
The IUPAC name of 13-[4-[[[1-(trifluoromethyl)cyclopropyl]amino]methyl]cyclohexyl]-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-10,12-dione (CID 90335917) is 13-[4-[[[1-(trifluoromethyl)cyclopropyl]amino]methyl]cyclohexyl]-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-10,12-dione.
What is the SMILES notation for 13-[4-[[[1-(trifluoromethyl)cyclopropyl]amino]methyl]cyclohexyl]-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-10,12-dione?
The canonical SMILES for 13-[4-[[[1-(trifluoromethyl)cyclopropyl]amino]methyl]cyclohexyl]-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-10,12-dione is O=c1[nH]c(=O)n(C2CCC(CNC3(C(F)(F)F)CC3)CC2)c2c1cnc1[nH]ccc12.
What is the InChIKey of 13-[4-[[[1-(trifluoromethyl)cyclopropyl]amino]methyl]cyclohexyl]-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-10,12-dione?
The InChIKey is KZAALCBMKULVAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3N5O2/c21-20(22,23)19(6-7-19)26-9-11-1-3-12(4-2-11)28-15-13-5-8-24-16(13)25-10-14(15)17(29)27-18(28)30/h5,8,10-12,26H,1-4,6-7,9H2,(H,24,25)(H,27,29,30).
What are the key properties of 13-[4-[[[1-(trifluoromethyl)cyclopropyl]amino]methyl]cyclohexyl]-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-10,12-dione?
13-[4-[[[1-(trifluoromethyl)cyclopropyl]amino]methyl]cyclohexyl]-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-10,12-dione has a molecular weight of 421.42 g/mol, XLogP of 2.98, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 13-[4-[[[1-(trifluoromethyl)cyclopropyl]amino]methyl]cyclohexyl]-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-10,12-dione is sourced from PubChem (CID 90335917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).