(E)-3-[2-[(1,5-dimethyl-2H-tetrazol-3-yl)methyl]-4-methylphenyl]-1-[(2R)-4-[[5-(2-fluoroethoxy)-2-pyridinyl]methyl]-2-methylpiperazin-1-yl]prop-2-en-1-one

C27H36FN7O2 — CID 154979742

About (E)-3-[2-[(1,5-dimethyl-2H-tetrazol-3-yl)methyl]-4-methylphenyl]-1-[(2R)-4-[[5-(2-fluoroethoxy)-2-pyridinyl]methyl]-2-methylpiperazin-1-yl]prop-2-en-1-one

(E)-3-[2-[(1,5-dimethyl-2H-tetrazol-3-yl)methyl]-4-methylphenyl]-1-[(2R)-4-[[5-(2-fluoroethoxy)-2-pyridinyl]methyl]-2-methylpiperazin-1-yl]prop-2-en-1-one (PubChem CID 154979742) has the molecular formula C27H36FN7O2 and a molecular weight of 509.63 g/mol. Its IUPAC name is (E)-3-[2-[(1,5-dimethyl-2H-tetrazol-3-yl)methyl]-4-methylphenyl]-1-[(2R)-4-[[5-(2-fluoroethoxy)-2-pyridinyl]methyl]-2-methylpiperazin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-3-[2-[(1,5-dimethyl-2H-tetrazol-3-yl)methyl]-4-methylphenyl]-1-[(2R)-4-[[5-(2-fluoroethoxy)-2-pyridinyl]methyl]-2-methylpiperazin-1-yl]prop-2-en-1-one
• PubChem CID: 154979742
• Molecular Formula: C27H36FN7O2
• Molecular Weight: 509.63 g/mol
• Exact Mass: 509.29
• IUPAC Name: (E)-3-[2-[(1,5-dimethyl-2H-tetrazol-3-yl)methyl]-4-methylphenyl]-1-[(2R)-4-[[5-(2-fluoroethoxy)-2-pyridinyl]methyl]-2-methylpiperazin-1-yl]prop-2-en-1-one
• SMILES: CC1=NN(Cc2cc(C)ccc2/C=C/C(=O)N2CCN(Cc3ccc(OCCF)cn3)C[C@H]2C)NN1C
• InChI: InChI=1S/C27H36FN7O2/c1-20-5-6-23(24(15-20)18-35-30-22(3)32(4)31-35)7-10-27(36)34-13-12-33(17-21(34)2)19-25-8-9-26(16-29-25)37-14-11-28/h5-10,15-16,21,31H,11-14,17-19H2,1-4H3/b10-7+/t21-/m1/s1
• InChIKey: WUJJHOWUUUFUHC-TYOLEZHBSA-N
• XLogP: 2.98
• TPSA: 76.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.63
LogP ≤ 5	2.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-[(1,5-dimethyl-2H-tetrazol-3-yl)methyl]-4-methylphenyl]-1-[(2R)-4-[[5-(2-fluoroethoxy)-2-pyridinyl]methyl]-2-methylpiperazin-1-yl]prop-2-en-1-one?

The IUPAC name of (E)-3-[2-[(1,5-dimethyl-2H-tetrazol-3-yl)methyl]-4-methylphenyl]-1-[(2R)-4-[[5-(2-fluoroethoxy)-2-pyridinyl]methyl]-2-methylpiperazin-1-yl]prop-2-en-1-one (CID 154979742) is (E)-3-[2-[(1,5-dimethyl-2H-tetrazol-3-yl)methyl]-4-methylphenyl]-1-[(2R)-4-[[5-(2-fluoroethoxy)-2-pyridinyl]methyl]-2-methylpiperazin-1-yl]prop-2-en-1-one.

What is the SMILES notation for (E)-3-[2-[(1,5-dimethyl-2H-tetrazol-3-yl)methyl]-4-methylphenyl]-1-[(2R)-4-[[5-(2-fluoroethoxy)-2-pyridinyl]methyl]-2-methylpiperazin-1-yl]prop-2-en-1-one?

The canonical SMILES for (E)-3-[2-[(1,5-dimethyl-2H-tetrazol-3-yl)methyl]-4-methylphenyl]-1-[(2R)-4-[[5-(2-fluoroethoxy)-2-pyridinyl]methyl]-2-methylpiperazin-1-yl]prop-2-en-1-one is CC1=NN(Cc2cc(C)ccc2/C=C/C(=O)N2CCN(Cc3ccc(OCCF)cn3)C[C@H]2C)NN1C.

What is the InChIKey of (E)-3-[2-[(1,5-dimethyl-2H-tetrazol-3-yl)methyl]-4-methylphenyl]-1-[(2R)-4-[[5-(2-fluoroethoxy)-2-pyridinyl]methyl]-2-methylpiperazin-1-yl]prop-2-en-1-one?

The InChIKey is WUJJHOWUUUFUHC-TYOLEZHBSA-N. The full InChI is InChI=1S/C27H36FN7O2/c1-20-5-6-23(24(15-20)18-35-30-22(3)32(4)31-35)7-10-27(36)34-13-12-33(17-21(34)2)19-25-8-9-26(16-29-25)37-14-11-28/h5-10,15-16,21,31H,11-14,17-19H2,1-4H3/b10-7+/t21-/m1/s1.

What are the key properties of (E)-3-[2-[(1,5-dimethyl-2H-tetrazol-3-yl)methyl]-4-methylphenyl]-1-[(2R)-4-[[5-(2-fluoroethoxy)-2-pyridinyl]methyl]-2-methylpiperazin-1-yl]prop-2-en-1-one?

(E)-3-[2-[(1,5-dimethyl-2H-tetrazol-3-yl)methyl]-4-methylphenyl]-1-[(2R)-4-[[5-(2-fluoroethoxy)-2-pyridinyl]methyl]-2-methylpiperazin-1-yl]prop-2-en-1-one has a molecular weight of 509.63 g/mol, XLogP of 2.98, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[2-[(1,5-dimethyl-2H-tetrazol-3-yl)methyl]-4-methylphenyl]-1-[(2R)-4-[[5-(2-fluoroethoxy)-2-pyridinyl]methyl]-2-methylpiperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 154979742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).