N-ethyl-12-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]-9-oxo-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene-5-carboxamide

C21H21F4N5O2 — CID 91175716

IUPACN-ethyl-12-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]-9-oxo-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene-5-carboxamide
SMILESCCNC(=O)c1cnc2c(c1)NC(=O)C1CN(Cc3cc(F)ccc3C(F)(F)F)CCN21
InChIInChI=1S/C21H21F4N5O2/c1-2-26-19(31)12-8-16-18(27-9-12)30-6-5-29(11-17(30)20(32)28-16)10-13-7-14(22)3-4-15(13)21(23,24)25/h3-4,7-9,17H,2,5-6,10-11H2,1H3,(H,26,31)(H,28,32)
InChIKeyJPNPEKJQGHHNPY-UHFFFAOYSA-N
MW451.42 g/mol
LogP2.63
Rot. Bonds4

About N-ethyl-12-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]-9-oxo-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene-5-carboxamide

N-ethyl-12-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]-9-oxo-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene-5-carboxamide (PubChem CID 91175716) has the molecular formula C21H21F4N5O2 and a molecular weight of 451.42 g/mol. Its IUPAC name is N-ethyl-12-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]-9-oxo-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene-5-carboxamide.

Molecular Properties

Compound NameN-ethyl-12-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]-9-oxo-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene-5-carboxamide
PubChem CID91175716
Molecular FormulaC21H21F4N5O2
Molecular Weight451.42 g/mol
Exact Mass451.16
IUPAC NameN-ethyl-12-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]-9-oxo-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene-5-carboxamide
SMILESCCNC(=O)c1cnc2c(c1)NC(=O)C1CN(Cc3cc(F)ccc3C(F)(F)F)CCN21
InChIInChI=1S/C21H21F4N5O2/c1-2-26-19(31)12-8-16-18(27-9-12)30-6-5-29(11-17(30)20(32)28-16)10-13-7-14(22)3-4-15(13)21(23,24)25/h3-4,7-9,17H,2,5-6,10-11H2,1H3,(H,26,31)(H,28,32)
InChIKeyJPNPEKJQGHHNPY-UHFFFAOYSA-N
XLogP2.63
TPSA77.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.42
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-12-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]-9-oxo-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene-5-carboxamide?
The IUPAC name of N-ethyl-12-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]-9-oxo-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene-5-carboxamide (CID 91175716) is N-ethyl-12-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]-9-oxo-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene-5-carboxamide.
What is the SMILES notation for N-ethyl-12-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]-9-oxo-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene-5-carboxamide?
The canonical SMILES for N-ethyl-12-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]-9-oxo-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene-5-carboxamide is CCNC(=O)c1cnc2c(c1)NC(=O)C1CN(Cc3cc(F)ccc3C(F)(F)F)CCN21.
What is the InChIKey of N-ethyl-12-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]-9-oxo-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene-5-carboxamide?
The InChIKey is JPNPEKJQGHHNPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F4N5O2/c1-2-26-19(31)12-8-16-18(27-9-12)30-6-5-29(11-17(30)20(32)28-16)10-13-7-14(22)3-4-15(13)21(23,24)25/h3-4,7-9,17H,2,5-6,10-11H2,1H3,(H,26,31)(H,28,32).
What are the key properties of N-ethyl-12-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]-9-oxo-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene-5-carboxamide?
N-ethyl-12-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]-9-oxo-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene-5-carboxamide has a molecular weight of 451.42 g/mol, XLogP of 2.63, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-12-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]-9-oxo-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene-5-carboxamide is sourced from PubChem (CID 91175716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).