1-[4-[8-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]imino-2,7,12-triazatricyclo[7.4.0.02,6]trideca-1(13),6,9,11-tetraen-11-yl]-3,6-dihydro-2H-pyridin-1-yl]propan-1-one

C28H30F3N5O — CID 171566642

About 1-[4-[8-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]imino-2,7,12-triazatricyclo[7.4.0.02,6]trideca-1(13),6,9,11-tetraen-11-yl]-3,6-dihydro-2H-pyridin-1-yl]propan-1-one

1-[4-[8-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]imino-2,7,12-triazatricyclo[7.4.0.02,6]trideca-1(13),6,9,11-tetraen-11-yl]-3,6-dihydro-2H-pyridin-1-yl]propan-1-one (PubChem CID 171566642) has the molecular formula C28H30F3N5O and a molecular weight of 509.58 g/mol. Its IUPAC name is 1-[4-[8-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]imino-2,7,12-triazatricyclo[7.4.0.02,6]trideca-1(13),6,9,11-tetraen-11-yl]-3,6-dihydro-2H-pyridin-1-yl]propan-1-one.

Molecular Properties

• Compound Name: 1-[4-[8-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]imino-2,7,12-triazatricyclo[7.4.0.02,6]trideca-1(13),6,9,11-tetraen-11-yl]-3,6-dihydro-2H-pyridin-1-yl]propan-1-one
• PubChem CID: 171566642
• Molecular Formula: C28H30F3N5O
• Molecular Weight: 509.58 g/mol
• Exact Mass: 509.24
• IUPAC Name: 1-[4-[8-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]imino-2,7,12-triazatricyclo[7.4.0.02,6]trideca-1(13),6,9,11-tetraen-11-yl]-3,6-dihydro-2H-pyridin-1-yl]propan-1-one
• SMILES: CCC(=O)N1CC=C(c2cc3/c(=N/[C@H](C)c4cccc(C(F)(F)F)c4C)nc4n(c3cn2)CCC4)CC1
• InChI: InChI=1S/C28H30F3N5O/c1-4-26(37)35-13-10-19(11-14-35)23-15-21-24(16-32-23)36-12-6-9-25(36)34-27(21)33-18(3)20-7-5-8-22(17(20)2)28(29,30)31/h5,7-8,10,15-16,18H,4,6,9,11-14H2,1-3H3/b33-27-/t18-/m1/s1
• InChIKey: QTSYFFVKQJBAST-DRHMIVHSSA-N
• XLogP: 5.39
• TPSA: 63.38 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.58
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[4-[8-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]imino-2,7,12-triazatricyclo[7.4.0.02,6]trideca-1(13),6,9,11-tetraen-11-yl]-3,6-dihydro-2H-pyridin-1-yl]propan-1-one?

The IUPAC name of 1-[4-[8-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]imino-2,7,12-triazatricyclo[7.4.0.02,6]trideca-1(13),6,9,11-tetraen-11-yl]-3,6-dihydro-2H-pyridin-1-yl]propan-1-one (CID 171566642) is 1-[4-[8-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]imino-2,7,12-triazatricyclo[7.4.0.02,6]trideca-1(13),6,9,11-tetraen-11-yl]-3,6-dihydro-2H-pyridin-1-yl]propan-1-one.

What is the SMILES notation for 1-[4-[8-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]imino-2,7,12-triazatricyclo[7.4.0.02,6]trideca-1(13),6,9,11-tetraen-11-yl]-3,6-dihydro-2H-pyridin-1-yl]propan-1-one?

The canonical SMILES for 1-[4-[8-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]imino-2,7,12-triazatricyclo[7.4.0.02,6]trideca-1(13),6,9,11-tetraen-11-yl]-3,6-dihydro-2H-pyridin-1-yl]propan-1-one is CCC(=O)N1CC=C(c2cc3/c(=N/[C@H](C)c4cccc(C(F)(F)F)c4C)nc4n(c3cn2)CCC4)CC1.

What is the InChIKey of 1-[4-[8-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]imino-2,7,12-triazatricyclo[7.4.0.02,6]trideca-1(13),6,9,11-tetraen-11-yl]-3,6-dihydro-2H-pyridin-1-yl]propan-1-one?

The InChIKey is QTSYFFVKQJBAST-DRHMIVHSSA-N. The full InChI is InChI=1S/C28H30F3N5O/c1-4-26(37)35-13-10-19(11-14-35)23-15-21-24(16-32-23)36-12-6-9-25(36)34-27(21)33-18(3)20-7-5-8-22(17(20)2)28(29,30)31/h5,7-8,10,15-16,18H,4,6,9,11-14H2,1-3H3/b33-27-/t18-/m1/s1.

What are the key properties of 1-[4-[8-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]imino-2,7,12-triazatricyclo[7.4.0.02,6]trideca-1(13),6,9,11-tetraen-11-yl]-3,6-dihydro-2H-pyridin-1-yl]propan-1-one?

1-[4-[8-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]imino-2,7,12-triazatricyclo[7.4.0.02,6]trideca-1(13),6,9,11-tetraen-11-yl]-3,6-dihydro-2H-pyridin-1-yl]propan-1-one has a molecular weight of 509.58 g/mol, XLogP of 5.39, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[8-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]imino-2,7,12-triazatricyclo[7.4.0.02,6]trideca-1(13),6,9,11-tetraen-11-yl]-3,6-dihydro-2H-pyridin-1-yl]propan-1-one is sourced from PubChem (CID 171566642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).