3-cyclopropyl-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide

C20H20F3N5O — CID 121351816

IUPAC3-cyclopropyl-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide
SMILESNC(=O)N1c2nc(-c3cccc(C(F)(F)F)c3)nc(C3CC3)c2N2CCCC1C2
InChIInChI=1S/C20H20F3N5O/c21-20(22,23)13-4-1-3-12(9-13)17-25-15(11-6-7-11)16-18(26-17)28(19(24)29)14-5-2-8-27(16)10-14/h1,3-4,9,11,14H,2,5-8,10H2,(H2,24,29)
InChIKeyGFSCKJGUPBGTKH-UHFFFAOYSA-N
MW403.41 g/mol
LogP3.91
Rot. Bonds2

About 3-cyclopropyl-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide

3-cyclopropyl-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide (PubChem CID 121351816) has the molecular formula C20H20F3N5O and a molecular weight of 403.41 g/mol. Its IUPAC name is 3-cyclopropyl-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide.

Molecular Properties

Compound Name3-cyclopropyl-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide
PubChem CID121351816
Molecular FormulaC20H20F3N5O
Molecular Weight403.41 g/mol
Exact Mass403.16
IUPAC Name3-cyclopropyl-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide
SMILESNC(=O)N1c2nc(-c3cccc(C(F)(F)F)c3)nc(C3CC3)c2N2CCCC1C2
InChIInChI=1S/C20H20F3N5O/c21-20(22,23)13-4-1-3-12(9-13)17-25-15(11-6-7-11)16-18(26-17)28(19(24)29)14-5-2-8-27(16)10-14/h1,3-4,9,11,14H,2,5-8,10H2,(H2,24,29)
InChIKeyGFSCKJGUPBGTKH-UHFFFAOYSA-N
XLogP3.91
TPSA75.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.41
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
CID 142729867
(9S)-N-[4-(2,3-dihydroxypropoxy)pyrimidin-2-yl]-3-methyl-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide
CID 121351810
(9S)-N-[5-(2,3-dihydroxypropoxy)-2-pyridinyl]-3-methyl-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide
CID 135370686
(9S)-N-[2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyrimidin-5-yl]-3-methyl-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide
CID 121351866
N-[5-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-3-pyridinyl]-3-methyl-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide
CID 140938829
5-[3-(1,1-difluoroethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
CID 145083631
(9S)-N-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-1-methyl-2H-pyrimidin-2-yl]-3-methyl-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide
CID 145084642
(9S)-N-pyrimidin-4-yl-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide
CID 118968980
(9S)-N-[4-[(2R)-2,3-dihydroxypropoxy]pyrimidin-2-yl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide
CID 121359377
(9S)-N-[5-(2,3-dihydroxypropoxy)pyrimidin-2-yl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide
CID 135370645
N-[6-[(2R)-2,3-dihydroxypropoxy]pyridazin-4-yl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide
CID 140938724
N-[4-[(2R)-3-methoxy-2-methylpropoxy]pyrimidin-2-yl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide
CID 162597955

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide?
The IUPAC name of 3-cyclopropyl-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide (CID 121351816) is 3-cyclopropyl-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide.
What is the SMILES notation for 3-cyclopropyl-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide?
The canonical SMILES for 3-cyclopropyl-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide is NC(=O)N1c2nc(-c3cccc(C(F)(F)F)c3)nc(C3CC3)c2N2CCCC1C2.
What is the InChIKey of 3-cyclopropyl-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide?
The InChIKey is GFSCKJGUPBGTKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N5O/c21-20(22,23)13-4-1-3-12(9-13)17-25-15(11-6-7-11)16-18(26-17)28(19(24)29)14-5-2-8-27(16)10-14/h1,3-4,9,11,14H,2,5-8,10H2,(H2,24,29).
What are the key properties of 3-cyclopropyl-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide?
3-cyclopropyl-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide has a molecular weight of 403.41 g/mol, XLogP of 3.91, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide is sourced from PubChem (CID 121351816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).