4-fluoro-N-methyl-N-[1-[(E)-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]prop-2-enoyl]piperidin-4-yl]benzamide

C26H26F4N6O2 — CID 90646579

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

4-fluoro-N-methyl-N-[1-[(E)-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]prop-2-enoyl]piperidin-4-yl]benzamide (PubChem CID 90646579) has the molecular formula C26H26F4N6O2 and a molecular weight of 530.53 g/mol. Its IUPAC name is 4-fluoro-N-methyl-N-[1-[(E)-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]prop-2-enoyl]piperidin-4-yl]benzamide.

Molecular Properties

• Compound Name: 4-fluoro-N-methyl-N-[1-[(E)-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]prop-2-enoyl]piperidin-4-yl]benzamide
• PubChem CID: 90646579
• Molecular Formula: C26H26F4N6O2
• Molecular Weight: 530.53 g/mol
• Exact Mass: 530.21
• IUPAC Name: 4-fluoro-N-methyl-N-[1-[(E)-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]prop-2-enoyl]piperidin-4-yl]benzamide
• SMILES: Cc1nnn(Cc2cc(C(F)(F)F)ccc2/C=C/C(=O)N2CCC(N(C)C(=O)c3ccc(F)cc3)CC2)n1
• InChI: InChI=1S/C26H26F4N6O2/c1-17-31-33-36(32-17)16-20-15-21(26(28,29)30)7-3-18(20)6-10-24(37)35-13-11-23(12-14-35)34(2)25(38)19-4-8-22(27)9-5-19/h3-10,15,23H,11-14,16H2,1-2H3/b10-6+
• InChIKey: RKKLWWSICLYMNK-UXBLZVDNSA-N
• XLogP: 3.96
• TPSA: 84.22 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.53
LogP ≤ 5	3.96
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 4-fluoro-N-methyl-N-[1-[(E)-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]prop-2-enoyl]piperidin-4-yl]benzamide?

The IUPAC name of 4-fluoro-N-methyl-N-[1-[(E)-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]prop-2-enoyl]piperidin-4-yl]benzamide (CID 90646579) is 4-fluoro-N-methyl-N-[1-[(E)-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]prop-2-enoyl]piperidin-4-yl]benzamide.

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

The canonical SMILES for 4-fluoro-N-methyl-N-[1-[(E)-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]prop-2-enoyl]piperidin-4-yl]benzamide is Cc1nnn(Cc2cc(C(F)(F)F)ccc2/C=C/C(=O)N2CCC(N(C)C(=O)c3ccc(F)cc3)CC2)n1.

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

The InChIKey is RKKLWWSICLYMNK-UXBLZVDNSA-N. The full InChI is InChI=1S/C26H26F4N6O2/c1-17-31-33-36(32-17)16-20-15-21(26(28,29)30)7-3-18(20)6-10-24(37)35-13-11-23(12-14-35)34(2)25(38)19-4-8-22(27)9-5-19/h3-10,15,23H,11-14,16H2,1-2H3/b10-6+.

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

4-fluoro-N-methyl-N-[1-[(E)-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]prop-2-enoyl]piperidin-4-yl]benzamide has a molecular weight of 530.53 g/mol, XLogP of 3.96, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-fluoro-N-methyl-N-[1-[(E)-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]prop-2-enoyl]piperidin-4-yl]benzamide is sourced from PubChem (CID 90646579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).