N-[2-[[(2R)-4-[4-hydroxy-4-(5-pyrazin-2-yl-2-pyridinyl)cyclohexyl]-4-iminobutan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide

C29H31F3N6O3 — CID 174482156

About N-[2-[[(2R)-4-[4-hydroxy-4-(5-pyrazin-2-yl-2-pyridinyl)cyclohexyl]-4-iminobutan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide

N-[2-[[(2R)-4-[4-hydroxy-4-(5-pyrazin-2-yl-2-pyridinyl)cyclohexyl]-4-iminobutan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide (PubChem CID 174482156) has the molecular formula C29H31F3N6O3 and a molecular weight of 568.60 g/mol. Its IUPAC name is N-[2-[[(2R)-4-[4-hydroxy-4-(5-pyrazin-2-yl-2-pyridinyl)cyclohexyl]-4-iminobutan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[2-[[(2R)-4-[4-hydroxy-4-(5-pyrazin-2-yl-2-pyridinyl)cyclohexyl]-4-iminobutan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
• PubChem CID: 174482156
• Molecular Formula: C29H31F3N6O3
• Molecular Weight: 568.60 g/mol
• Exact Mass: 568.24
• IUPAC Name: N-[2-[[(2R)-4-[4-hydroxy-4-(5-pyrazin-2-yl-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)(c2ccc(-c3cnccn3)cn2)CC1
• InChI: InChI=1S/C29H31F3N6O3/c1-18(38-26(39)17-37-27(40)20-3-2-4-22(14-20)29(30,31)32)13-23(33)19-7-9-28(41,10-8-19)25-6-5-21(15-36-25)24-16-34-11-12-35-24/h2-6,11-12,14-16,18-19,33,41H,7-10,13,17H2,1H3,(H,37,40)(H,38,39)/b33-23+/t18-,19?,28?/m1/s1
• InChIKey: XQKUJRPJPDIYRQ-DNHDZEOHSA-N
• XLogP: 4.28
• TPSA: 140.95 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.60
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

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-(5-pyrazin-2-yl-2-pyridinyl)cyclohexyl]-4-iminobutan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?

The IUPAC name of N-[2-[[(2R)-4-[4-hydroxy-4-(5-pyrazin-2-yl-2-pyridinyl)cyclohexyl]-4-iminobutan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide (CID 174482156) is N-[2-[[(2R)-4-[4-hydroxy-4-(5-pyrazin-2-yl-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-(5-pyrazin-2-yl-2-pyridinyl)cyclohexyl]-4-iminobutan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?

The canonical SMILES for N-[2-[[(2R)-4-[4-hydroxy-4-(5-pyrazin-2-yl-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)(c2ccc(-c3cnccn3)cn2)CC1.

What is the InChIKey of N-[2-[[(2R)-4-[4-hydroxy-4-(5-pyrazin-2-yl-2-pyridinyl)cyclohexyl]-4-iminobutan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?

The InChIKey is XQKUJRPJPDIYRQ-DNHDZEOHSA-N. The full InChI is InChI=1S/C29H31F3N6O3/c1-18(38-26(39)17-37-27(40)20-3-2-4-22(14-20)29(30,31)32)13-23(33)19-7-9-28(41,10-8-19)25-6-5-21(15-36-25)24-16-34-11-12-35-24/h2-6,11-12,14-16,18-19,33,41H,7-10,13,17H2,1H3,(H,37,40)(H,38,39)/b33-23+/t18-,19?,28?/m1/s1.

What are the key properties of N-[2-[[(2R)-4-[4-hydroxy-4-(5-pyrazin-2-yl-2-pyridinyl)cyclohexyl]-4-iminobutan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?

N-[2-[[(2R)-4-[4-hydroxy-4-(5-pyrazin-2-yl-2-pyridinyl)cyclohexyl]-4-iminobutan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide has a molecular weight of 568.60 g/mol, XLogP of 4.28, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[(2R)-4-[4-hydroxy-4-(5-pyrazin-2-yl-2-pyridinyl)cyclohexyl]-4-iminobutan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 174482156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).