tert-butyl 4-[3-[3-[[3-[(4-aminocyclohexyl)carbamoyl]-5-fluoro-2-pyridinyl]oxy]-4-phenylphenyl]propyl]piperazine-1-carboxylate

C36H46FN5O4 — CID 141255328

About tert-butyl 4-[3-[3-[[3-[(4-aminocyclohexyl)carbamoyl]-5-fluoro-2-pyridinyl]oxy]-4-phenylphenyl]propyl]piperazine-1-carboxylate

tert-butyl 4-[3-[3-[[3-[(4-aminocyclohexyl)carbamoyl]-5-fluoro-2-pyridinyl]oxy]-4-phenylphenyl]propyl]piperazine-1-carboxylate (PubChem CID 141255328) has the molecular formula C36H46FN5O4 and a molecular weight of 631.79 g/mol. Its IUPAC name is tert-butyl 4-[3-[3-[[3-[(4-aminocyclohexyl)carbamoyl]-5-fluoro-2-pyridinyl]oxy]-4-phenylphenyl]propyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[3-[3-[[3-[(4-aminocyclohexyl)carbamoyl]-5-fluoro-2-pyridinyl]oxy]-4-phenylphenyl]propyl]piperazine-1-carboxylate
• PubChem CID: 141255328
• Molecular Formula: C36H46FN5O4
• Molecular Weight: 631.79 g/mol
• Exact Mass: 631.35
• IUPAC Name: tert-butyl 4-[3-[3-[[3-[(4-aminocyclohexyl)carbamoyl]-5-fluoro-2-pyridinyl]oxy]-4-phenylphenyl]propyl]piperazine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCN(CCCc2ccc(-c3ccccc3)c(Oc3ncc(F)cc3C(=O)NC3CCC(N)CC3)c2)CC1
• InChI: InChI=1S/C36H46FN5O4/c1-36(2,3)46-35(44)42-20-18-41(19-21-42)17-7-8-25-11-16-30(26-9-5-4-6-10-26)32(22-25)45-34-31(23-27(37)24-39-34)33(43)40-29-14-12-28(38)13-15-29/h4-6,9-11,16,22-24,28-29H,7-8,12-15,17-21,38H2,1-3H3,(H,40,43)
• InChIKey: LSHMEIZQPWZQSO-UHFFFAOYSA-N
• XLogP: 6.16
• TPSA: 110.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.79
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[3-[[3-[(4-aminocyclohexyl)carbamoyl]-5-fluoro-2-pyridinyl]oxy]-4-phenylphenyl]propyl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[3-[3-[[3-[(4-aminocyclohexyl)carbamoyl]-5-fluoro-2-pyridinyl]oxy]-4-phenylphenyl]propyl]piperazine-1-carboxylate (CID 141255328) is tert-butyl 4-[3-[3-[[3-[(4-aminocyclohexyl)carbamoyl]-5-fluoro-2-pyridinyl]oxy]-4-phenylphenyl]propyl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[3-[3-[[3-[(4-aminocyclohexyl)carbamoyl]-5-fluoro-2-pyridinyl]oxy]-4-phenylphenyl]propyl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[3-[3-[[3-[(4-aminocyclohexyl)carbamoyl]-5-fluoro-2-pyridinyl]oxy]-4-phenylphenyl]propyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(CCCc2ccc(-c3ccccc3)c(Oc3ncc(F)cc3C(=O)NC3CCC(N)CC3)c2)CC1.

What is the InChIKey of tert-butyl 4-[3-[3-[[3-[(4-aminocyclohexyl)carbamoyl]-5-fluoro-2-pyridinyl]oxy]-4-phenylphenyl]propyl]piperazine-1-carboxylate?

The InChIKey is LSHMEIZQPWZQSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H46FN5O4/c1-36(2,3)46-35(44)42-20-18-41(19-21-42)17-7-8-25-11-16-30(26-9-5-4-6-10-26)32(22-25)45-34-31(23-27(37)24-39-34)33(43)40-29-14-12-28(38)13-15-29/h4-6,9-11,16,22-24,28-29H,7-8,12-15,17-21,38H2,1-3H3,(H,40,43).

What are the key properties of tert-butyl 4-[3-[3-[[3-[(4-aminocyclohexyl)carbamoyl]-5-fluoro-2-pyridinyl]oxy]-4-phenylphenyl]propyl]piperazine-1-carboxylate?

tert-butyl 4-[3-[3-[[3-[(4-aminocyclohexyl)carbamoyl]-5-fluoro-2-pyridinyl]oxy]-4-phenylphenyl]propyl]piperazine-1-carboxylate has a molecular weight of 631.79 g/mol, XLogP of 6.16, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[3-[3-[[3-[(4-aminocyclohexyl)carbamoyl]-5-fluoro-2-pyridinyl]oxy]-4-phenylphenyl]propyl]piperazine-1-carboxylate is sourced from PubChem (CID 141255328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).