(4-acetyl-1-methylpiperidin-1-ium-1-yl)methyl 1-[(1R)-1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexane-1-carboxylate

C35H44F2N5O4+ — CID 90135160

About (4-acetyl-1-methylpiperidin-1-ium-1-yl)methyl 1-[(1R)-1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexane-1-carboxylate

(4-acetyl-1-methylpiperidin-1-ium-1-yl)methyl 1-[(1R)-1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexane-1-carboxylate (PubChem CID 90135160) has the molecular formula C35H44F2N5O4+ and a molecular weight of 636.76 g/mol. Its IUPAC name is (4-acetyl-1-methylpiperidin-1-ium-1-yl)methyl 1-[(1R)-1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexane-1-carboxylate.

Molecular Properties

• Compound Name: (4-acetyl-1-methylpiperidin-1-ium-1-yl)methyl 1-[(1R)-1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexane-1-carboxylate
• PubChem CID: 90135160
• Molecular Formula: C35H44F2N5O4+
• Molecular Weight: 636.76 g/mol
• Exact Mass: 636.34
• IUPAC Name: (4-acetyl-1-methylpiperidin-1-ium-1-yl)methyl 1-[(1R)-1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexane-1-carboxylate
• SMILES: CC(=O)C1CC[N+](C)(COC(=O)C2([C@@](C)(O)c3ccc(-c4cc(C)cc(Nc5cc(C(F)F)ccn5)n4)cn3)CCCCC2)CC1
• InChI: InChI=1S/C35H44F2N5O4/c1-23-18-28(40-31(19-23)41-30-20-26(32(36)37)10-15-38-30)27-8-9-29(39-21-27)34(3,45)35(13-6-5-7-14-35)33(44)46-22-42(4)16-11-25(12-17-42)24(2)43/h8-10,15,18-21,25,32,45H,5-7,11-14,16-17,22H2,1-4H3,(H,38,40,41)/q+1/t25?,34-,42?/m0/s1
• InChIKey: JHJHZOXAZSQOSS-SRCIALDWSA-N
• XLogP: 6.63
• TPSA: 114.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.76
LogP ≤ 5	6.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4-acetyl-1-methylpiperidin-1-ium-1-yl)methyl 1-[(1R)-1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexane-1-carboxylate?

The IUPAC name of (4-acetyl-1-methylpiperidin-1-ium-1-yl)methyl 1-[(1R)-1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexane-1-carboxylate (CID 90135160) is (4-acetyl-1-methylpiperidin-1-ium-1-yl)methyl 1-[(1R)-1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexane-1-carboxylate.

What is the SMILES notation for (4-acetyl-1-methylpiperidin-1-ium-1-yl)methyl 1-[(1R)-1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexane-1-carboxylate?

The canonical SMILES for (4-acetyl-1-methylpiperidin-1-ium-1-yl)methyl 1-[(1R)-1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexane-1-carboxylate is CC(=O)C1CC[N+](C)(COC(=O)C2([C@@](C)(O)c3ccc(-c4cc(C)cc(Nc5cc(C(F)F)ccn5)n4)cn3)CCCCC2)CC1.

What is the InChIKey of (4-acetyl-1-methylpiperidin-1-ium-1-yl)methyl 1-[(1R)-1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexane-1-carboxylate?

The InChIKey is JHJHZOXAZSQOSS-SRCIALDWSA-N. The full InChI is InChI=1S/C35H44F2N5O4/c1-23-18-28(40-31(19-23)41-30-20-26(32(36)37)10-15-38-30)27-8-9-29(39-21-27)34(3,45)35(13-6-5-7-14-35)33(44)46-22-42(4)16-11-25(12-17-42)24(2)43/h8-10,15,18-21,25,32,45H,5-7,11-14,16-17,22H2,1-4H3,(H,38,40,41)/q+1/t25?,34-,42?/m0/s1.

What are the key properties of (4-acetyl-1-methylpiperidin-1-ium-1-yl)methyl 1-[(1R)-1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexane-1-carboxylate?

(4-acetyl-1-methylpiperidin-1-ium-1-yl)methyl 1-[(1R)-1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexane-1-carboxylate has a molecular weight of 636.76 g/mol, XLogP of 6.63, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4-acetyl-1-methylpiperidin-1-ium-1-yl)methyl 1-[(1R)-1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 90135160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).