N-[2-[[(2R)-4-[4-hydroxy-4-(4-methyl-2-pyridinyl)cyclohexyl]-4-iminobutan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide

C26H31F3N4O3 — CID 174482172

About N-[2-[[(2R)-4-[4-hydroxy-4-(4-methyl-2-pyridinyl)cyclohexyl]-4-iminobutan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide

N-[2-[[(2R)-4-[4-hydroxy-4-(4-methyl-2-pyridinyl)cyclohexyl]-4-iminobutan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide (PubChem CID 174482172) has the molecular formula C26H31F3N4O3 and a molecular weight of 504.55 g/mol. Its IUPAC name is N-[2-[[(2R)-4-[4-hydroxy-4-(4-methyl-2-pyridinyl)cyclohexyl]-4-iminobutan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[2-[[(2R)-4-[4-hydroxy-4-(4-methyl-2-pyridinyl)cyclohexyl]-4-iminobutan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
• PubChem CID: 174482172
• Molecular Formula: C26H31F3N4O3
• Molecular Weight: 504.55 g/mol
• Exact Mass: 504.23
• IUPAC Name: N-[2-[[(2R)-4-[4-hydroxy-4-(4-methyl-2-pyridinyl)cyclohexyl]-4-iminobutan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
• SMILES: [H]/N=C(\C[C@@H](C)NC(=O)CNC(=O)c1cccc(C(F)(F)F)c1)C1CCC(O)(c2cc(C)ccn2)CC1
• InChI: InChI=1S/C26H31F3N4O3/c1-16-8-11-31-22(12-16)25(36)9-6-18(7-10-25)21(30)13-17(2)33-23(34)15-32-24(35)19-4-3-5-20(14-19)26(27,28)29/h3-5,8,11-12,14,17-18,30,36H,6-7,9-10,13,15H2,1-2H3,(H,32,35)(H,33,34)/b30-21+/t17-,18?,25?/m1/s1
• InChIKey: IPCUNRFYIAIWHE-XHTBCRJDSA-N
• XLogP: 4.13
• TPSA: 115.17 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.55
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[[(2R)-4-[4-hydroxy-4-(4-methyl-2-pyridinyl)cyclohexyl]-4-iminobutan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?

The IUPAC name of N-[2-[[(2R)-4-[4-hydroxy-4-(4-methyl-2-pyridinyl)cyclohexyl]-4-iminobutan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide (CID 174482172) is N-[2-[[(2R)-4-[4-hydroxy-4-(4-methyl-2-pyridinyl)cyclohexyl]-4-iminobutan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide.

What is the SMILES notation for N-[2-[[(2R)-4-[4-hydroxy-4-(4-methyl-2-pyridinyl)cyclohexyl]-4-iminobutan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?

The canonical SMILES for N-[2-[[(2R)-4-[4-hydroxy-4-(4-methyl-2-pyridinyl)cyclohexyl]-4-iminobutan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide is [H]/N=C(\C[C@@H](C)NC(=O)CNC(=O)c1cccc(C(F)(F)F)c1)C1CCC(O)(c2cc(C)ccn2)CC1.

What is the InChIKey of N-[2-[[(2R)-4-[4-hydroxy-4-(4-methyl-2-pyridinyl)cyclohexyl]-4-iminobutan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?

The InChIKey is IPCUNRFYIAIWHE-XHTBCRJDSA-N. The full InChI is InChI=1S/C26H31F3N4O3/c1-16-8-11-31-22(12-16)25(36)9-6-18(7-10-25)21(30)13-17(2)33-23(34)15-32-24(35)19-4-3-5-20(14-19)26(27,28)29/h3-5,8,11-12,14,17-18,30,36H,6-7,9-10,13,15H2,1-2H3,(H,32,35)(H,33,34)/b30-21+/t17-,18?,25?/m1/s1.

What are the key properties of N-[2-[[(2R)-4-[4-hydroxy-4-(4-methyl-2-pyridinyl)cyclohexyl]-4-iminobutan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?

N-[2-[[(2R)-4-[4-hydroxy-4-(4-methyl-2-pyridinyl)cyclohexyl]-4-iminobutan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide has a molecular weight of 504.55 g/mol, XLogP of 4.13, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[(2R)-4-[4-hydroxy-4-(4-methyl-2-pyridinyl)cyclohexyl]-4-iminobutan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 174482172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).