tert-butyl N-[2-[3-[2-[[4-chloro-3-[4-(trifluoromethyl)-3-pyridinyl]benzoyl]-methylamino]phenoxy]propanoylamino]ethyl]carbamate

C30H32ClF3N4O5 — CID 151830206

About tert-butyl N-[2-[3-[2-[[4-chloro-3-[4-(trifluoromethyl)-3-pyridinyl]benzoyl]-methylamino]phenoxy]propanoylamino]ethyl]carbamate

tert-butyl N-[2-[3-[2-[[4-chloro-3-[4-(trifluoromethyl)-3-pyridinyl]benzoyl]-methylamino]phenoxy]propanoylamino]ethyl]carbamate (PubChem CID 151830206) has the molecular formula C30H32ClF3N4O5 and a molecular weight of 621.06 g/mol. Its IUPAC name is tert-butyl N-[2-[3-[2-[[4-chloro-3-[4-(trifluoromethyl)-3-pyridinyl]benzoyl]-methylamino]phenoxy]propanoylamino]ethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[3-[2-[[4-chloro-3-[4-(trifluoromethyl)-3-pyridinyl]benzoyl]-methylamino]phenoxy]propanoylamino]ethyl]carbamate
• PubChem CID: 151830206
• Molecular Formula: C30H32ClF3N4O5
• Molecular Weight: 621.06 g/mol
• Exact Mass: 620.20
• IUPAC Name: tert-butyl N-[2-[3-[2-[[4-chloro-3-[4-(trifluoromethyl)-3-pyridinyl]benzoyl]-methylamino]phenoxy]propanoylamino]ethyl]carbamate
• SMILES: CN(C(=O)c1ccc(Cl)c(-c2cnccc2C(F)(F)F)c1)c1ccccc1OCCC(=O)NCCNC(=O)OC(C)(C)C
• InChI: InChI=1S/C30H32ClF3N4O5/c1-29(2,3)43-28(41)37-15-14-36-26(39)12-16-42-25-8-6-5-7-24(25)38(4)27(40)19-9-10-23(31)20(17-19)21-18-35-13-11-22(21)30(32,33)34/h5-11,13,17-18H,12,14-16H2,1-4H3,(H,36,39)(H,37,41)
• InChIKey: SEMHXSKPNHFNSO-UHFFFAOYSA-N
• XLogP: 6.11
• TPSA: 109.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.06
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[3-[2-[[4-chloro-3-[4-(trifluoromethyl)-3-pyridinyl]benzoyl]-methylamino]phenoxy]propanoylamino]ethyl]carbamate?

The IUPAC name of tert-butyl N-[2-[3-[2-[[4-chloro-3-[4-(trifluoromethyl)-3-pyridinyl]benzoyl]-methylamino]phenoxy]propanoylamino]ethyl]carbamate (CID 151830206) is tert-butyl N-[2-[3-[2-[[4-chloro-3-[4-(trifluoromethyl)-3-pyridinyl]benzoyl]-methylamino]phenoxy]propanoylamino]ethyl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[3-[2-[[4-chloro-3-[4-(trifluoromethyl)-3-pyridinyl]benzoyl]-methylamino]phenoxy]propanoylamino]ethyl]carbamate?

The canonical SMILES for tert-butyl N-[2-[3-[2-[[4-chloro-3-[4-(trifluoromethyl)-3-pyridinyl]benzoyl]-methylamino]phenoxy]propanoylamino]ethyl]carbamate is CN(C(=O)c1ccc(Cl)c(-c2cnccc2C(F)(F)F)c1)c1ccccc1OCCC(=O)NCCNC(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[2-[3-[2-[[4-chloro-3-[4-(trifluoromethyl)-3-pyridinyl]benzoyl]-methylamino]phenoxy]propanoylamino]ethyl]carbamate?

The InChIKey is SEMHXSKPNHFNSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32ClF3N4O5/c1-29(2,3)43-28(41)37-15-14-36-26(39)12-16-42-25-8-6-5-7-24(25)38(4)27(40)19-9-10-23(31)20(17-19)21-18-35-13-11-22(21)30(32,33)34/h5-11,13,17-18H,12,14-16H2,1-4H3,(H,36,39)(H,37,41).

What are the key properties of tert-butyl N-[2-[3-[2-[[4-chloro-3-[4-(trifluoromethyl)-3-pyridinyl]benzoyl]-methylamino]phenoxy]propanoylamino]ethyl]carbamate?

tert-butyl N-[2-[3-[2-[[4-chloro-3-[4-(trifluoromethyl)-3-pyridinyl]benzoyl]-methylamino]phenoxy]propanoylamino]ethyl]carbamate has a molecular weight of 621.06 g/mol, XLogP of 6.11, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[3-[2-[[4-chloro-3-[4-(trifluoromethyl)-3-pyridinyl]benzoyl]-methylamino]phenoxy]propanoylamino]ethyl]carbamate is sourced from PubChem (CID 151830206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).