4-amino-N-[3-[4-[3-cyclohexyl-4-[(3S)-pyrrolidin-3-yl]oxybenzoyl]piperazine-1-carbonyl]-5-fluorophenyl]-N-methylbutanamide

C33H44FN5O4 — CID 130471589

About 4-amino-N-[3-[4-[3-cyclohexyl-4-[(3S)-pyrrolidin-3-yl]oxybenzoyl]piperazine-1-carbonyl]-5-fluorophenyl]-N-methylbutanamide

4-amino-N-[3-[4-[3-cyclohexyl-4-[(3S)-pyrrolidin-3-yl]oxybenzoyl]piperazine-1-carbonyl]-5-fluorophenyl]-N-methylbutanamide (PubChem CID 130471589) has the molecular formula C33H44FN5O4 and a molecular weight of 593.74 g/mol. Its IUPAC name is 4-amino-N-[3-[4-[3-cyclohexyl-4-[(3S)-pyrrolidin-3-yl]oxybenzoyl]piperazine-1-carbonyl]-5-fluorophenyl]-N-methylbutanamide.

Molecular Properties

• Compound Name: 4-amino-N-[3-[4-[3-cyclohexyl-4-[(3S)-pyrrolidin-3-yl]oxybenzoyl]piperazine-1-carbonyl]-5-fluorophenyl]-N-methylbutanamide
• PubChem CID: 130471589
• Molecular Formula: C33H44FN5O4
• Molecular Weight: 593.74 g/mol
• Exact Mass: 593.34
• IUPAC Name: 4-amino-N-[3-[4-[3-cyclohexyl-4-[(3S)-pyrrolidin-3-yl]oxybenzoyl]piperazine-1-carbonyl]-5-fluorophenyl]-N-methylbutanamide
• SMILES: CN(C(=O)CCCN)c1cc(F)cc(C(=O)N2CCN(C(=O)c3ccc(O[C@H]4CCNC4)c(C4CCCCC4)c3)CC2)c1
• InChI: InChI=1S/C33H44FN5O4/c1-37(31(40)8-5-12-35)27-19-25(18-26(34)21-27)33(42)39-16-14-38(15-17-39)32(41)24-9-10-30(43-28-11-13-36-22-28)29(20-24)23-6-3-2-4-7-23/h9-10,18-21,23,28,36H,2-8,11-17,22,35H2,1H3/t28-/m0/s1
• InChIKey: OIKZJNOBKBVRBP-NDEPHWFRSA-N
• XLogP: 3.91
• TPSA: 108.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	593.74
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[3-[4-[3-cyclohexyl-4-[(3S)-pyrrolidin-3-yl]oxybenzoyl]piperazine-1-carbonyl]-5-fluorophenyl]-N-methylbutanamide?

The IUPAC name of 4-amino-N-[3-[4-[3-cyclohexyl-4-[(3S)-pyrrolidin-3-yl]oxybenzoyl]piperazine-1-carbonyl]-5-fluorophenyl]-N-methylbutanamide (CID 130471589) is 4-amino-N-[3-[4-[3-cyclohexyl-4-[(3S)-pyrrolidin-3-yl]oxybenzoyl]piperazine-1-carbonyl]-5-fluorophenyl]-N-methylbutanamide.

What is the SMILES notation for 4-amino-N-[3-[4-[3-cyclohexyl-4-[(3S)-pyrrolidin-3-yl]oxybenzoyl]piperazine-1-carbonyl]-5-fluorophenyl]-N-methylbutanamide?

The canonical SMILES for 4-amino-N-[3-[4-[3-cyclohexyl-4-[(3S)-pyrrolidin-3-yl]oxybenzoyl]piperazine-1-carbonyl]-5-fluorophenyl]-N-methylbutanamide is CN(C(=O)CCCN)c1cc(F)cc(C(=O)N2CCN(C(=O)c3ccc(O[C@H]4CCNC4)c(C4CCCCC4)c3)CC2)c1.

What is the InChIKey of 4-amino-N-[3-[4-[3-cyclohexyl-4-[(3S)-pyrrolidin-3-yl]oxybenzoyl]piperazine-1-carbonyl]-5-fluorophenyl]-N-methylbutanamide?

The InChIKey is OIKZJNOBKBVRBP-NDEPHWFRSA-N. The full InChI is InChI=1S/C33H44FN5O4/c1-37(31(40)8-5-12-35)27-19-25(18-26(34)21-27)33(42)39-16-14-38(15-17-39)32(41)24-9-10-30(43-28-11-13-36-22-28)29(20-24)23-6-3-2-4-7-23/h9-10,18-21,23,28,36H,2-8,11-17,22,35H2,1H3/t28-/m0/s1.

What are the key properties of 4-amino-N-[3-[4-[3-cyclohexyl-4-[(3S)-pyrrolidin-3-yl]oxybenzoyl]piperazine-1-carbonyl]-5-fluorophenyl]-N-methylbutanamide?

4-amino-N-[3-[4-[3-cyclohexyl-4-[(3S)-pyrrolidin-3-yl]oxybenzoyl]piperazine-1-carbonyl]-5-fluorophenyl]-N-methylbutanamide has a molecular weight of 593.74 g/mol, XLogP of 3.91, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-N-[3-[4-[3-cyclohexyl-4-[(3S)-pyrrolidin-3-yl]oxybenzoyl]piperazine-1-carbonyl]-5-fluorophenyl]-N-methylbutanamide is sourced from PubChem (CID 130471589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).