phenyl (9S)-5-[[(2R)-1,1,1-trifluoropropan-2-yl]carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxylate

C20H19F3N4O3 — CID 121352214

IUPACphenyl (9S)-5-[[(2R)-1,1,1-trifluoropropan-2-yl]carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxylate
SMILESC[C@@H](NC(=O)c1ccc2c(n1)N(C(=O)Oc1ccccc1)[C@H]1CCN2C1)C(F)(F)F
InChIInChI=1S/C20H19F3N4O3/c1-12(20(21,22)23)24-18(28)15-7-8-16-17(25-15)27(13-9-10-26(16)11-13)19(29)30-14-5-3-2-4-6-14/h2-8,12-13H,9-11H2,1H3,(H,24,28)/t12-,13+/m1/s1
InChIKeyJGVSKAJOMMJADU-OLZOCXBDSA-N
MW420.39 g/mol
LogP3.36
Rot. Bonds3

About phenyl (9S)-5-[[(2R)-1,1,1-trifluoropropan-2-yl]carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxylate

phenyl (9S)-5-[[(2R)-1,1,1-trifluoropropan-2-yl]carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxylate (PubChem CID 121352214) has the molecular formula C20H19F3N4O3 and a molecular weight of 420.39 g/mol. Its IUPAC name is phenyl (9S)-5-[[(2R)-1,1,1-trifluoropropan-2-yl]carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxylate.

Molecular Properties

Compound Namephenyl (9S)-5-[[(2R)-1,1,1-trifluoropropan-2-yl]carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxylate
PubChem CID121352214
Molecular FormulaC20H19F3N4O3
Molecular Weight420.39 g/mol
Exact Mass420.14
IUPAC Namephenyl (9S)-5-[[(2R)-1,1,1-trifluoropropan-2-yl]carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxylate
SMILESC[C@@H](NC(=O)c1ccc2c(n1)N(C(=O)Oc1ccccc1)[C@H]1CCN2C1)C(F)(F)F
InChIInChI=1S/C20H19F3N4O3/c1-12(20(21,22)23)24-18(28)15-7-8-16-17(25-15)27(13-9-10-26(16)11-13)19(29)30-14-5-3-2-4-6-14/h2-8,12-13H,9-11H2,1H3,(H,24,28)/t12-,13+/m1/s1
InChIKeyJGVSKAJOMMJADU-OLZOCXBDSA-N
XLogP3.36
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.39
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze phenyl (9S)-5-[[(2R)-1,1,1-trifluoropropan-2-yl]carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of phenyl (9S)-5-[[(2R)-1,1,1-trifluoropropan-2-yl]carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxylate?
The IUPAC name of phenyl (9S)-5-[[(2R)-1,1,1-trifluoropropan-2-yl]carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxylate (CID 121352214) is phenyl (9S)-5-[[(2R)-1,1,1-trifluoropropan-2-yl]carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxylate.
What is the SMILES notation for phenyl (9S)-5-[[(2R)-1,1,1-trifluoropropan-2-yl]carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxylate?
The canonical SMILES for phenyl (9S)-5-[[(2R)-1,1,1-trifluoropropan-2-yl]carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxylate is C[C@@H](NC(=O)c1ccc2c(n1)N(C(=O)Oc1ccccc1)[C@H]1CCN2C1)C(F)(F)F.
What is the InChIKey of phenyl (9S)-5-[[(2R)-1,1,1-trifluoropropan-2-yl]carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxylate?
The InChIKey is JGVSKAJOMMJADU-OLZOCXBDSA-N. The full InChI is InChI=1S/C20H19F3N4O3/c1-12(20(21,22)23)24-18(28)15-7-8-16-17(25-15)27(13-9-10-26(16)11-13)19(29)30-14-5-3-2-4-6-14/h2-8,12-13H,9-11H2,1H3,(H,24,28)/t12-,13+/m1/s1.
What are the key properties of phenyl (9S)-5-[[(2R)-1,1,1-trifluoropropan-2-yl]carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxylate?
phenyl (9S)-5-[[(2R)-1,1,1-trifluoropropan-2-yl]carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxylate has a molecular weight of 420.39 g/mol, XLogP of 3.36, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl (9S)-5-[[(2R)-1,1,1-trifluoropropan-2-yl]carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxylate is sourced from PubChem (CID 121352214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).