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

C22H27F3N6O3 — CID 90646576

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

2-methoxy-N-methyl-N-[1-[(E)-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]prop-2-enoyl]piperidin-4-yl]acetamide (PubChem CID 90646576) has the molecular formula C22H27F3N6O3 and a molecular weight of 480.49 g/mol. Its IUPAC name is 2-methoxy-N-methyl-N-[1-[(E)-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]prop-2-enoyl]piperidin-4-yl]acetamide.

Molecular Properties

• Compound Name: 2-methoxy-N-methyl-N-[1-[(E)-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]prop-2-enoyl]piperidin-4-yl]acetamide
• PubChem CID: 90646576
• Molecular Formula: C22H27F3N6O3
• Molecular Weight: 480.49 g/mol
• Exact Mass: 480.21
• IUPAC Name: 2-methoxy-N-methyl-N-[1-[(E)-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]prop-2-enoyl]piperidin-4-yl]acetamide
• SMILES: COCC(=O)N(C)C1CCN(C(=O)/C=C/c2ccc(C(F)(F)F)cc2Cn2nnc(C)n2)CC1
• InChI: InChI=1S/C22H27F3N6O3/c1-15-26-28-31(27-15)13-17-12-18(22(23,24)25)6-4-16(17)5-7-20(32)30-10-8-19(9-11-30)29(2)21(33)14-34-3/h4-7,12,19H,8-11,13-14H2,1-3H3/b7-5+
• InChIKey: LHPQGPKLYRDXAS-FNORWQNLSA-N
• XLogP: 2.16
• TPSA: 93.45 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	480.49
LogP ≤ 5	2.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-methoxy-N-methyl-N-[1-[(E)-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]prop-2-enoyl]piperidin-4-yl]acetamide (CID 90646576) is 2-methoxy-N-methyl-N-[1-[(E)-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]prop-2-enoyl]piperidin-4-yl]acetamide.

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

The canonical SMILES for 2-methoxy-N-methyl-N-[1-[(E)-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]prop-2-enoyl]piperidin-4-yl]acetamide is COCC(=O)N(C)C1CCN(C(=O)/C=C/c2ccc(C(F)(F)F)cc2Cn2nnc(C)n2)CC1.

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

The InChIKey is LHPQGPKLYRDXAS-FNORWQNLSA-N. The full InChI is InChI=1S/C22H27F3N6O3/c1-15-26-28-31(27-15)13-17-12-18(22(23,24)25)6-4-16(17)5-7-20(32)30-10-8-19(9-11-30)29(2)21(33)14-34-3/h4-7,12,19H,8-11,13-14H2,1-3H3/b7-5+.

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

2-methoxy-N-methyl-N-[1-[(E)-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]prop-2-enoyl]piperidin-4-yl]acetamide has a molecular weight of 480.49 g/mol, XLogP of 2.16, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methoxy-N-methyl-N-[1-[(E)-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]prop-2-enoyl]piperidin-4-yl]acetamide is sourced from PubChem (CID 90646576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).