tert-butyl 4-[2-amino-3-[3-[4-[[4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]carbamoylamino]-5-piperazin-1-yl-2-(trifluoromethyl)phenyl]propyl]-4-(trifluoromethyl)phenyl]piperazine-1-carboxylate

C44H51F6N9O5 — CID 149001346

About tert-butyl 4-[2-amino-3-[3-[4-[[4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]carbamoylamino]-5-piperazin-1-yl-2-(trifluoromethyl)phenyl]propyl]-4-(trifluoromethyl)phenyl]piperazine-1-carboxylate

tert-butyl 4-[2-amino-3-[3-[4-[[4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]carbamoylamino]-5-piperazin-1-yl-2-(trifluoromethyl)phenyl]propyl]-4-(trifluoromethyl)phenyl]piperazine-1-carboxylate (PubChem CID 149001346) has the molecular formula C44H51F6N9O5 and a molecular weight of 899.94 g/mol. Its IUPAC name is tert-butyl 4-[2-amino-3-[3-[4-[[4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]carbamoylamino]-5-piperazin-1-yl-2-(trifluoromethyl)phenyl]propyl]-4-(trifluoromethyl)phenyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[2-amino-3-[3-[4-[[4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]carbamoylamino]-5-piperazin-1-yl-2-(trifluoromethyl)phenyl]propyl]-4-(trifluoromethyl)phenyl]piperazine-1-carboxylate
• PubChem CID: 149001346
• Molecular Formula: C44H51F6N9O5
• Molecular Weight: 899.94 g/mol
• Exact Mass: 899.39
• IUPAC Name: tert-butyl 4-[2-amino-3-[3-[4-[[4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]carbamoylamino]-5-piperazin-1-yl-2-(trifluoromethyl)phenyl]propyl]-4-(trifluoromethyl)phenyl]piperazine-1-carboxylate
• SMILES: CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3cc(C(F)(F)F)c(CCCc4c(C(F)(F)F)ccc(N5CCN(C(=O)OC(C)(C)C)CC5)c4N)cc3N3CCNCC3)cc2)ccn1
• InChI: InChI=1S/C44H51F6N9O5/c1-42(2,3)64-41(62)59-22-20-58(21-23-59)36-13-12-32(43(45,46)47)31(38(36)51)7-5-6-27-24-37(57-18-16-53-17-19-57)34(26-33(27)44(48,49)50)56-40(61)55-28-8-10-29(11-9-28)63-30-14-15-54-35(25-30)39(60)52-4/h8-15,24-26,53H,5-7,16-23,51H2,1-4H3,(H,52,60)(H2,55,56,61)
• InChIKey: PZSATRRFLOIFCH-UHFFFAOYSA-N
• XLogP: 8.14
• TPSA: 166.42 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	899.94
LogP ≤ 5	8.14
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-amino-3-[3-[4-[[4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]carbamoylamino]-5-piperazin-1-yl-2-(trifluoromethyl)phenyl]propyl]-4-(trifluoromethyl)phenyl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[2-amino-3-[3-[4-[[4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]carbamoylamino]-5-piperazin-1-yl-2-(trifluoromethyl)phenyl]propyl]-4-(trifluoromethyl)phenyl]piperazine-1-carboxylate (CID 149001346) is tert-butyl 4-[2-amino-3-[3-[4-[[4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]carbamoylamino]-5-piperazin-1-yl-2-(trifluoromethyl)phenyl]propyl]-4-(trifluoromethyl)phenyl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[2-amino-3-[3-[4-[[4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]carbamoylamino]-5-piperazin-1-yl-2-(trifluoromethyl)phenyl]propyl]-4-(trifluoromethyl)phenyl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[2-amino-3-[3-[4-[[4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]carbamoylamino]-5-piperazin-1-yl-2-(trifluoromethyl)phenyl]propyl]-4-(trifluoromethyl)phenyl]piperazine-1-carboxylate is CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3cc(C(F)(F)F)c(CCCc4c(C(F)(F)F)ccc(N5CCN(C(=O)OC(C)(C)C)CC5)c4N)cc3N3CCNCC3)cc2)ccn1.

What is the InChIKey of tert-butyl 4-[2-amino-3-[3-[4-[[4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]carbamoylamino]-5-piperazin-1-yl-2-(trifluoromethyl)phenyl]propyl]-4-(trifluoromethyl)phenyl]piperazine-1-carboxylate?

The InChIKey is PZSATRRFLOIFCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H51F6N9O5/c1-42(2,3)64-41(62)59-22-20-58(21-23-59)36-13-12-32(43(45,46)47)31(38(36)51)7-5-6-27-24-37(57-18-16-53-17-19-57)34(26-33(27)44(48,49)50)56-40(61)55-28-8-10-29(11-9-28)63-30-14-15-54-35(25-30)39(60)52-4/h8-15,24-26,53H,5-7,16-23,51H2,1-4H3,(H,52,60)(H2,55,56,61).

What are the key properties of tert-butyl 4-[2-amino-3-[3-[4-[[4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]carbamoylamino]-5-piperazin-1-yl-2-(trifluoromethyl)phenyl]propyl]-4-(trifluoromethyl)phenyl]piperazine-1-carboxylate?

tert-butyl 4-[2-amino-3-[3-[4-[[4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]carbamoylamino]-5-piperazin-1-yl-2-(trifluoromethyl)phenyl]propyl]-4-(trifluoromethyl)phenyl]piperazine-1-carboxylate has a molecular weight of 899.94 g/mol, XLogP of 8.14, 11 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[2-amino-3-[3-[4-[[4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]carbamoylamino]-5-piperazin-1-yl-2-(trifluoromethyl)phenyl]propyl]-4-(trifluoromethyl)phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 149001346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).