N-[6-[4-(2-aminopropan-2-yl)-3-fluorophenyl]-5-phenyl-3-pyridinyl]acetamide;methyl N-cyclohexyl-N-methylcarbamate

C31H39FN4O3 — CID 145109235

About N-[6-[4-(2-aminopropan-2-yl)-3-fluorophenyl]-5-phenyl-3-pyridinyl]acetamide;methyl N-cyclohexyl-N-methylcarbamate

N-[6-[4-(2-aminopropan-2-yl)-3-fluorophenyl]-5-phenyl-3-pyridinyl]acetamide;methyl N-cyclohexyl-N-methylcarbamate (PubChem CID 145109235) has the molecular formula C31H39FN4O3 and a molecular weight of 534.68 g/mol. Its IUPAC name is N-[6-[4-(2-aminopropan-2-yl)-3-fluorophenyl]-5-phenyl-3-pyridinyl]acetamide;methyl N-cyclohexyl-N-methylcarbamate.

Molecular Properties

• Compound Name: N-[6-[4-(2-aminopropan-2-yl)-3-fluorophenyl]-5-phenyl-3-pyridinyl]acetamide;methyl N-cyclohexyl-N-methylcarbamate
• PubChem CID: 145109235
• Molecular Formula: C31H39FN4O3
• Molecular Weight: 534.68 g/mol
• Exact Mass: 534.30
• IUPAC Name: N-[6-[4-(2-aminopropan-2-yl)-3-fluorophenyl]-5-phenyl-3-pyridinyl]acetamide;methyl N-cyclohexyl-N-methylcarbamate
• SMILES: CC(=O)Nc1cnc(-c2ccc(C(C)(C)N)c(F)c2)c(-c2ccccc2)c1.COC(=O)N(C)C1CCCCC1
• InChI: InChI=1S/C22H22FN3O.C9H17NO2/c1-14(27)26-17-12-18(15-7-5-4-6-8-15)21(25-13-17)16-9-10-19(20(23)11-16)22(2,3)24;1-10(9(11)12-2)8-6-4-3-5-7-8/h4-13H,24H2,1-3H3,(H,26,27);8H,3-7H2,1-2H3
• InChIKey: YCGAUXAMNRZBLH-UHFFFAOYSA-N
• XLogP: 6.72
• TPSA: 97.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.68
LogP ≤ 5	6.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[6-[4-(2-aminopropan-2-yl)-3-fluorophenyl]-5-phenyl-3-pyridinyl]acetamide;methyl N-cyclohexyl-N-methylcarbamate?

The IUPAC name of N-[6-[4-(2-aminopropan-2-yl)-3-fluorophenyl]-5-phenyl-3-pyridinyl]acetamide;methyl N-cyclohexyl-N-methylcarbamate (CID 145109235) is N-[6-[4-(2-aminopropan-2-yl)-3-fluorophenyl]-5-phenyl-3-pyridinyl]acetamide;methyl N-cyclohexyl-N-methylcarbamate.

What is the SMILES notation for N-[6-[4-(2-aminopropan-2-yl)-3-fluorophenyl]-5-phenyl-3-pyridinyl]acetamide;methyl N-cyclohexyl-N-methylcarbamate?

The canonical SMILES for N-[6-[4-(2-aminopropan-2-yl)-3-fluorophenyl]-5-phenyl-3-pyridinyl]acetamide;methyl N-cyclohexyl-N-methylcarbamate is CC(=O)Nc1cnc(-c2ccc(C(C)(C)N)c(F)c2)c(-c2ccccc2)c1.COC(=O)N(C)C1CCCCC1.

What is the InChIKey of N-[6-[4-(2-aminopropan-2-yl)-3-fluorophenyl]-5-phenyl-3-pyridinyl]acetamide;methyl N-cyclohexyl-N-methylcarbamate?

The InChIKey is YCGAUXAMNRZBLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN3O.C9H17NO2/c1-14(27)26-17-12-18(15-7-5-4-6-8-15)21(25-13-17)16-9-10-19(20(23)11-16)22(2,3)24;1-10(9(11)12-2)8-6-4-3-5-7-8/h4-13H,24H2,1-3H3,(H,26,27);8H,3-7H2,1-2H3.

What are the key properties of N-[6-[4-(2-aminopropan-2-yl)-3-fluorophenyl]-5-phenyl-3-pyridinyl]acetamide;methyl N-cyclohexyl-N-methylcarbamate?

N-[6-[4-(2-aminopropan-2-yl)-3-fluorophenyl]-5-phenyl-3-pyridinyl]acetamide;methyl N-cyclohexyl-N-methylcarbamate has a molecular weight of 534.68 g/mol, XLogP of 6.72, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[4-(2-aminopropan-2-yl)-3-fluorophenyl]-5-phenyl-3-pyridinyl]acetamide;methyl N-cyclohexyl-N-methylcarbamate is sourced from PubChem (CID 145109235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).