2-[(12S)-13-oxo-7-propan-2-yl-14-(2,2,2-trifluoroethyl)-4,5,14-triazatricyclo[7.6.0.02,6]pentadeca-1,3,6,8-tetraen-12-yl]acetic acid

C19H22F3N3O3 — CID 143576985

IUPAC2-[(12S)-13-oxo-7-propan-2-yl-14-(2,2,2-trifluoroethyl)-4,5,14-triazatricyclo[7.6.0.02,6]pentadeca-1,3,6,8-tetraen-12-yl]acetic acid
SMILESCC(C)c1cc2c(c3cn[nH]c13)CN(CC(F)(F)F)C(=O)[C@H](CC(=O)O)CC2
InChIInChI=1S/C19H22F3N3O3/c1-10(2)13-5-11-3-4-12(6-16(26)27)18(28)25(9-19(20,21)22)8-15(11)14-7-23-24-17(13)14/h5,7,10,12H,3-4,6,8-9H2,1-2H3,(H,23,24)(H,26,27)/t12-/m0/s1
InChIKeyUYSICFPJVFPAFH-LBPRGKRZSA-N
MW397.40 g/mol
LogP3.61
Rot. Bonds4

About 2-[(12S)-13-oxo-7-propan-2-yl-14-(2,2,2-trifluoroethyl)-4,5,14-triazatricyclo[7.6.0.02,6]pentadeca-1,3,6,8-tetraen-12-yl]acetic acid

2-[(12S)-13-oxo-7-propan-2-yl-14-(2,2,2-trifluoroethyl)-4,5,14-triazatricyclo[7.6.0.02,6]pentadeca-1,3,6,8-tetraen-12-yl]acetic acid (PubChem CID 143576985) has the molecular formula C19H22F3N3O3 and a molecular weight of 397.40 g/mol. Its IUPAC name is 2-[(12S)-13-oxo-7-propan-2-yl-14-(2,2,2-trifluoroethyl)-4,5,14-triazatricyclo[7.6.0.02,6]pentadeca-1,3,6,8-tetraen-12-yl]acetic acid.

Molecular Properties

Compound Name2-[(12S)-13-oxo-7-propan-2-yl-14-(2,2,2-trifluoroethyl)-4,5,14-triazatricyclo[7.6.0.02,6]pentadeca-1,3,6,8-tetraen-12-yl]acetic acid
PubChem CID143576985
Molecular FormulaC19H22F3N3O3
Molecular Weight397.40 g/mol
Exact Mass397.16
IUPAC Name2-[(12S)-13-oxo-7-propan-2-yl-14-(2,2,2-trifluoroethyl)-4,5,14-triazatricyclo[7.6.0.02,6]pentadeca-1,3,6,8-tetraen-12-yl]acetic acid
SMILESCC(C)c1cc2c(c3cn[nH]c13)CN(CC(F)(F)F)C(=O)[C@H](CC(=O)O)CC2
InChIInChI=1S/C19H22F3N3O3/c1-10(2)13-5-11-3-4-12(6-16(26)27)18(28)25(9-19(20,21)22)8-15(11)14-7-23-24-17(13)14/h5,7,10,12H,3-4,6,8-9H2,1-2H3,(H,23,24)(H,26,27)/t12-/m0/s1
InChIKeyUYSICFPJVFPAFH-LBPRGKRZSA-N
XLogP3.61
TPSA86.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.40
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[(12S)-13-oxo-7-propan-2-yl-14-(2,2,2-trifluoroethyl)-4,5,14-triazatricyclo[7.6.0.02,6]pentadeca-1,3,6,8-tetraen-12-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(12S)-13-oxo-7-propan-2-yl-14-(2,2,2-trifluoroethyl)-4,5,14-triazatricyclo[7.6.0.02,6]pentadeca-1,3,6,8-tetraen-12-yl]acetic acid?
The IUPAC name of 2-[(12S)-13-oxo-7-propan-2-yl-14-(2,2,2-trifluoroethyl)-4,5,14-triazatricyclo[7.6.0.02,6]pentadeca-1,3,6,8-tetraen-12-yl]acetic acid (CID 143576985) is 2-[(12S)-13-oxo-7-propan-2-yl-14-(2,2,2-trifluoroethyl)-4,5,14-triazatricyclo[7.6.0.02,6]pentadeca-1,3,6,8-tetraen-12-yl]acetic acid.
What is the SMILES notation for 2-[(12S)-13-oxo-7-propan-2-yl-14-(2,2,2-trifluoroethyl)-4,5,14-triazatricyclo[7.6.0.02,6]pentadeca-1,3,6,8-tetraen-12-yl]acetic acid?
The canonical SMILES for 2-[(12S)-13-oxo-7-propan-2-yl-14-(2,2,2-trifluoroethyl)-4,5,14-triazatricyclo[7.6.0.02,6]pentadeca-1,3,6,8-tetraen-12-yl]acetic acid is CC(C)c1cc2c(c3cn[nH]c13)CN(CC(F)(F)F)C(=O)[C@H](CC(=O)O)CC2.
What is the InChIKey of 2-[(12S)-13-oxo-7-propan-2-yl-14-(2,2,2-trifluoroethyl)-4,5,14-triazatricyclo[7.6.0.02,6]pentadeca-1,3,6,8-tetraen-12-yl]acetic acid?
The InChIKey is UYSICFPJVFPAFH-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H22F3N3O3/c1-10(2)13-5-11-3-4-12(6-16(26)27)18(28)25(9-19(20,21)22)8-15(11)14-7-23-24-17(13)14/h5,7,10,12H,3-4,6,8-9H2,1-2H3,(H,23,24)(H,26,27)/t12-/m0/s1.
What are the key properties of 2-[(12S)-13-oxo-7-propan-2-yl-14-(2,2,2-trifluoroethyl)-4,5,14-triazatricyclo[7.6.0.02,6]pentadeca-1,3,6,8-tetraen-12-yl]acetic acid?
2-[(12S)-13-oxo-7-propan-2-yl-14-(2,2,2-trifluoroethyl)-4,5,14-triazatricyclo[7.6.0.02,6]pentadeca-1,3,6,8-tetraen-12-yl]acetic acid has a molecular weight of 397.40 g/mol, XLogP of 3.61, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(12S)-13-oxo-7-propan-2-yl-14-(2,2,2-trifluoroethyl)-4,5,14-triazatricyclo[7.6.0.02,6]pentadeca-1,3,6,8-tetraen-12-yl]acetic acid is sourced from PubChem (CID 143576985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).