4-isocyano-N-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-3-(2-propan-2-ylphenyl)-6,7-dihydro-5H-cyclopenta[c]pyridin-1-amine

C30H28F3N5 — CID 176758518

About 4-isocyano-N-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-3-(2-propan-2-ylphenyl)-6,7-dihydro-5H-cyclopenta[c]pyridin-1-amine

4-isocyano-N-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-3-(2-propan-2-ylphenyl)-6,7-dihydro-5H-cyclopenta[c]pyridin-1-amine (PubChem CID 176758518) has the molecular formula C30H28F3N5 and a molecular weight of 515.58 g/mol. Its IUPAC name is 4-isocyano-N-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-3-(2-propan-2-ylphenyl)-6,7-dihydro-5H-cyclopenta[c]pyridin-1-amine.

Molecular Properties

• Compound Name: 4-isocyano-N-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-3-(2-propan-2-ylphenyl)-6,7-dihydro-5H-cyclopenta[c]pyridin-1-amine
• PubChem CID: 176758518
• Molecular Formula: C30H28F3N5
• Molecular Weight: 515.58 g/mol
• Exact Mass: 515.23
• IUPAC Name: 4-isocyano-N-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-3-(2-propan-2-ylphenyl)-6,7-dihydro-5H-cyclopenta[c]pyridin-1-amine
• SMILES: [C-]#[N+]c1c(-c2ccccc2C(C)C)nc(NCc2ccc(-c3nc(C(F)(F)F)cn3C)cc2)c2c1CCC2
• InChI: InChI=1S/C30H28F3N5/c1-18(2)21-8-5-6-9-22(21)27-26(34-3)23-10-7-11-24(23)28(37-27)35-16-19-12-14-20(15-13-19)29-36-25(17-38(29)4)30(31,32)33/h5-6,8-9,12-15,17-18H,7,10-11,16H2,1-2,4H3,(H,35,37)
• InChIKey: WFKDDNAONVAIQP-UHFFFAOYSA-N
• XLogP: 7.94
• TPSA: 47.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.58
LogP ≤ 5	7.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-isocyano-N-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-3-(2-propan-2-ylphenyl)-6,7-dihydro-5H-cyclopenta[c]pyridin-1-amine?

The IUPAC name of 4-isocyano-N-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-3-(2-propan-2-ylphenyl)-6,7-dihydro-5H-cyclopenta[c]pyridin-1-amine (CID 176758518) is 4-isocyano-N-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-3-(2-propan-2-ylphenyl)-6,7-dihydro-5H-cyclopenta[c]pyridin-1-amine.

What is the SMILES notation for 4-isocyano-N-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-3-(2-propan-2-ylphenyl)-6,7-dihydro-5H-cyclopenta[c]pyridin-1-amine?

The canonical SMILES for 4-isocyano-N-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-3-(2-propan-2-ylphenyl)-6,7-dihydro-5H-cyclopenta[c]pyridin-1-amine is [C-]#[N+]c1c(-c2ccccc2C(C)C)nc(NCc2ccc(-c3nc(C(F)(F)F)cn3C)cc2)c2c1CCC2.

What is the InChIKey of 4-isocyano-N-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-3-(2-propan-2-ylphenyl)-6,7-dihydro-5H-cyclopenta[c]pyridin-1-amine?

The InChIKey is WFKDDNAONVAIQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28F3N5/c1-18(2)21-8-5-6-9-22(21)27-26(34-3)23-10-7-11-24(23)28(37-27)35-16-19-12-14-20(15-13-19)29-36-25(17-38(29)4)30(31,32)33/h5-6,8-9,12-15,17-18H,7,10-11,16H2,1-2,4H3,(H,35,37).

What are the key properties of 4-isocyano-N-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-3-(2-propan-2-ylphenyl)-6,7-dihydro-5H-cyclopenta[c]pyridin-1-amine?

4-isocyano-N-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-3-(2-propan-2-ylphenyl)-6,7-dihydro-5H-cyclopenta[c]pyridin-1-amine has a molecular weight of 515.58 g/mol, XLogP of 7.94, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-isocyano-N-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-3-(2-propan-2-ylphenyl)-6,7-dihydro-5H-cyclopenta[c]pyridin-1-amine is sourced from PubChem (CID 176758518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).