N-[2-[4-(trifluoromethyl)-10-oxa-5,6-diazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-3-yl]ethyl]propanamide

C15H16F3N3O2 — CID 53310987

IUPACN-[2-[4-(trifluoromethyl)-10-oxa-5,6-diazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-3-yl]ethyl]propanamide
SMILESCCC(=O)NCCc1c(C(F)(F)F)nn2ccc3c(c12)CCO3
InChIInChI=1S/C15H16F3N3O2/c1-2-12(22)19-6-3-10-13-9-5-8-23-11(9)4-7-21(13)20-14(10)15(16,17)18/h4,7H,2-3,5-6,8H2,1H3,(H,19,22)
InChIKeyKMROLSWGHJXKLU-UHFFFAOYSA-N
MW327.31 g/mol
LogP2.36
Rot. Bonds4

About N-[2-[4-(trifluoromethyl)-10-oxa-5,6-diazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-3-yl]ethyl]propanamide

N-[2-[4-(trifluoromethyl)-10-oxa-5,6-diazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-3-yl]ethyl]propanamide (PubChem CID 53310987) has the molecular formula C15H16F3N3O2 and a molecular weight of 327.31 g/mol. Its IUPAC name is N-[2-[4-(trifluoromethyl)-10-oxa-5,6-diazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-3-yl]ethyl]propanamide.

Molecular Properties

Compound NameN-[2-[4-(trifluoromethyl)-10-oxa-5,6-diazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-3-yl]ethyl]propanamide
PubChem CID53310987
Molecular FormulaC15H16F3N3O2
Molecular Weight327.31 g/mol
Exact Mass327.12
IUPAC NameN-[2-[4-(trifluoromethyl)-10-oxa-5,6-diazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-3-yl]ethyl]propanamide
SMILESCCC(=O)NCCc1c(C(F)(F)F)nn2ccc3c(c12)CCO3
InChIInChI=1S/C15H16F3N3O2/c1-2-12(22)19-6-3-10-13-9-5-8-23-11(9)4-7-21(13)20-14(10)15(16,17)18/h4,7H,2-3,5-6,8H2,1H3,(H,19,22)
InChIKeyKMROLSWGHJXKLU-UHFFFAOYSA-N
XLogP2.36
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.31
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[2-[4-(trifluoromethyl)-10-oxa-5,6-diazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-3-yl]ethyl]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(trifluoromethyl)-10-oxa-5,6-diazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-3-yl]ethyl]propanamide?
The IUPAC name of N-[2-[4-(trifluoromethyl)-10-oxa-5,6-diazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-3-yl]ethyl]propanamide (CID 53310987) is N-[2-[4-(trifluoromethyl)-10-oxa-5,6-diazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-3-yl]ethyl]propanamide.
What is the SMILES notation for N-[2-[4-(trifluoromethyl)-10-oxa-5,6-diazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-3-yl]ethyl]propanamide?
The canonical SMILES for N-[2-[4-(trifluoromethyl)-10-oxa-5,6-diazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-3-yl]ethyl]propanamide is CCC(=O)NCCc1c(C(F)(F)F)nn2ccc3c(c12)CCO3.
What is the InChIKey of N-[2-[4-(trifluoromethyl)-10-oxa-5,6-diazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-3-yl]ethyl]propanamide?
The InChIKey is KMROLSWGHJXKLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F3N3O2/c1-2-12(22)19-6-3-10-13-9-5-8-23-11(9)4-7-21(13)20-14(10)15(16,17)18/h4,7H,2-3,5-6,8H2,1H3,(H,19,22).
What are the key properties of N-[2-[4-(trifluoromethyl)-10-oxa-5,6-diazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-3-yl]ethyl]propanamide?
N-[2-[4-(trifluoromethyl)-10-oxa-5,6-diazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-3-yl]ethyl]propanamide has a molecular weight of 327.31 g/mol, XLogP of 2.36, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(trifluoromethyl)-10-oxa-5,6-diazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-3-yl]ethyl]propanamide is sourced from PubChem (CID 53310987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).