[(1R,4R)-4-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-2,2-dimethylcyclohexyl]-[4-phenyl-4-(pyrrolidine-1-carbonyl)piperidin-1-yl]methanone

C33H44FN3O2 — CID 45271861

About [(1R,4R)-4-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-2,2-dimethylcyclohexyl]-[4-phenyl-4-(pyrrolidine-1-carbonyl)piperidin-1-yl]methanone

[(1R,4R)-4-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-2,2-dimethylcyclohexyl]-[4-phenyl-4-(pyrrolidine-1-carbonyl)piperidin-1-yl]methanone (PubChem CID 45271861) has the molecular formula C33H44FN3O2 and a molecular weight of 533.73 g/mol. Its IUPAC name is [(1R,4R)-4-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-2,2-dimethylcyclohexyl]-[4-phenyl-4-(pyrrolidine-1-carbonyl)piperidin-1-yl]methanone.

Molecular Properties

• Compound Name: [(1R,4R)-4-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-2,2-dimethylcyclohexyl]-[4-phenyl-4-(pyrrolidine-1-carbonyl)piperidin-1-yl]methanone
• PubChem CID: 45271861
• Molecular Formula: C33H44FN3O2
• Molecular Weight: 533.73 g/mol
• Exact Mass: 533.34
• IUPAC Name: [(1R,4R)-4-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-2,2-dimethylcyclohexyl]-[4-phenyl-4-(pyrrolidine-1-carbonyl)piperidin-1-yl]methanone
• SMILES: C[C@@H](N[C@@H]1CC[C@@H](C(=O)N2CCC(C(=O)N3CCCC3)(c3ccccc3)CC2)C(C)(C)C1)c1ccc(F)cc1
• InChI: InChI=1S/C33H44FN3O2/c1-24(25-11-13-27(34)14-12-25)35-28-15-16-29(32(2,3)23-28)30(38)36-21-17-33(18-22-36,26-9-5-4-6-10-26)31(39)37-19-7-8-20-37/h4-6,9-14,24,28-29,35H,7-8,15-23H2,1-3H3/t24-,28-,29+/m1/s1
• InChIKey: GVAXSJYBNRKJRZ-USOMCTOXSA-N
• XLogP: 5.85
• TPSA: 52.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.73
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of [(1R,4R)-4-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-2,2-dimethylcyclohexyl]-[4-phenyl-4-(pyrrolidine-1-carbonyl)piperidin-1-yl]methanone?

The IUPAC name of [(1R,4R)-4-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-2,2-dimethylcyclohexyl]-[4-phenyl-4-(pyrrolidine-1-carbonyl)piperidin-1-yl]methanone (CID 45271861) is [(1R,4R)-4-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-2,2-dimethylcyclohexyl]-[4-phenyl-4-(pyrrolidine-1-carbonyl)piperidin-1-yl]methanone.

What is the SMILES notation for [(1R,4R)-4-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-2,2-dimethylcyclohexyl]-[4-phenyl-4-(pyrrolidine-1-carbonyl)piperidin-1-yl]methanone?

The canonical SMILES for [(1R,4R)-4-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-2,2-dimethylcyclohexyl]-[4-phenyl-4-(pyrrolidine-1-carbonyl)piperidin-1-yl]methanone is C[C@@H](N[C@@H]1CC[C@@H](C(=O)N2CCC(C(=O)N3CCCC3)(c3ccccc3)CC2)C(C)(C)C1)c1ccc(F)cc1.

What is the InChIKey of [(1R,4R)-4-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-2,2-dimethylcyclohexyl]-[4-phenyl-4-(pyrrolidine-1-carbonyl)piperidin-1-yl]methanone?

The InChIKey is GVAXSJYBNRKJRZ-USOMCTOXSA-N. The full InChI is InChI=1S/C33H44FN3O2/c1-24(25-11-13-27(34)14-12-25)35-28-15-16-29(32(2,3)23-28)30(38)36-21-17-33(18-22-36,26-9-5-4-6-10-26)31(39)37-19-7-8-20-37/h4-6,9-14,24,28-29,35H,7-8,15-23H2,1-3H3/t24-,28-,29+/m1/s1.

What are the key properties of [(1R,4R)-4-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-2,2-dimethylcyclohexyl]-[4-phenyl-4-(pyrrolidine-1-carbonyl)piperidin-1-yl]methanone?

[(1R,4R)-4-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-2,2-dimethylcyclohexyl]-[4-phenyl-4-(pyrrolidine-1-carbonyl)piperidin-1-yl]methanone has a molecular weight of 533.73 g/mol, XLogP of 5.85, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,4R)-4-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-2,2-dimethylcyclohexyl]-[4-phenyl-4-(pyrrolidine-1-carbonyl)piperidin-1-yl]methanone is sourced from PubChem (CID 45271861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).