(E)-N-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]methyl]-N-methyl-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]prop-2-enamide

C27H30F4N6O — CID 87056325

About (E)-N-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]methyl]-N-methyl-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]prop-2-enamide

(E)-N-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]methyl]-N-methyl-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]prop-2-enamide (PubChem CID 87056325) has the molecular formula C27H30F4N6O and a molecular weight of 530.57 g/mol. Its IUPAC name is (E)-N-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]methyl]-N-methyl-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]methyl]-N-methyl-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]prop-2-enamide
• PubChem CID: 87056325
• Molecular Formula: C27H30F4N6O
• Molecular Weight: 530.57 g/mol
• Exact Mass: 530.24
• IUPAC Name: (E)-N-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]methyl]-N-methyl-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]prop-2-enamide
• SMILES: Cc1nnn(Cc2cc(C(F)(F)F)ccc2/C=C/C(=O)N(C)CC2CCN(Cc3ccc(F)cc3)CC2)n1
• InChI: InChI=1S/C27H30F4N6O/c1-19-32-34-37(33-19)18-23-15-24(27(29,30)31)7-5-22(23)6-10-26(38)35(2)16-21-11-13-36(14-12-21)17-20-3-8-25(28)9-4-20/h3-10,15,21H,11-14,16-18H2,1-2H3/b10-6+
• InChIKey: WBCYDQCDTYITGU-UXBLZVDNSA-N
• XLogP: 4.57
• TPSA: 67.15 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.57
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-N-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]methyl]-N-methyl-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]prop-2-enamide?

The IUPAC name of (E)-N-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]methyl]-N-methyl-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]prop-2-enamide (CID 87056325) is (E)-N-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]methyl]-N-methyl-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]prop-2-enamide.

What is the SMILES notation for (E)-N-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]methyl]-N-methyl-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]prop-2-enamide?

The canonical SMILES for (E)-N-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]methyl]-N-methyl-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]prop-2-enamide is Cc1nnn(Cc2cc(C(F)(F)F)ccc2/C=C/C(=O)N(C)CC2CCN(Cc3ccc(F)cc3)CC2)n1.

What is the InChIKey of (E)-N-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]methyl]-N-methyl-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]prop-2-enamide?

The InChIKey is WBCYDQCDTYITGU-UXBLZVDNSA-N. The full InChI is InChI=1S/C27H30F4N6O/c1-19-32-34-37(33-19)18-23-15-24(27(29,30)31)7-5-22(23)6-10-26(38)35(2)16-21-11-13-36(14-12-21)17-20-3-8-25(28)9-4-20/h3-10,15,21H,11-14,16-18H2,1-2H3/b10-6+.

What are the key properties of (E)-N-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]methyl]-N-methyl-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]prop-2-enamide?

(E)-N-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]methyl]-N-methyl-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]prop-2-enamide has a molecular weight of 530.57 g/mol, XLogP of 4.57, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]methyl]-N-methyl-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 87056325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).