tert-butyl N-[5-chloro-2-[[3-[3-(2,5-dimethyl-4-pyridinyl)phenyl]-3-oxopropanoyl]amino]-4-(trifluoromethyl)phenyl]carbamate

C28H27ClF3N3O4 — CID 86589313

About tert-butyl N-[5-chloro-2-[[3-[3-(2,5-dimethyl-4-pyridinyl)phenyl]-3-oxopropanoyl]amino]-4-(trifluoromethyl)phenyl]carbamate

tert-butyl N-[5-chloro-2-[[3-[3-(2,5-dimethyl-4-pyridinyl)phenyl]-3-oxopropanoyl]amino]-4-(trifluoromethyl)phenyl]carbamate (PubChem CID 86589313) has the molecular formula C28H27ClF3N3O4 and a molecular weight of 561.99 g/mol. Its IUPAC name is tert-butyl N-[5-chloro-2-[[3-[3-(2,5-dimethyl-4-pyridinyl)phenyl]-3-oxopropanoyl]amino]-4-(trifluoromethyl)phenyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[5-chloro-2-[[3-[3-(2,5-dimethyl-4-pyridinyl)phenyl]-3-oxopropanoyl]amino]-4-(trifluoromethyl)phenyl]carbamate
• PubChem CID: 86589313
• Molecular Formula: C28H27ClF3N3O4
• Molecular Weight: 561.99 g/mol
• Exact Mass: 561.16
• IUPAC Name: tert-butyl N-[5-chloro-2-[[3-[3-(2,5-dimethyl-4-pyridinyl)phenyl]-3-oxopropanoyl]amino]-4-(trifluoromethyl)phenyl]carbamate
• SMILES: Cc1cc(-c2cccc(C(=O)CC(=O)Nc3cc(C(F)(F)F)c(Cl)cc3NC(=O)OC(C)(C)C)c2)c(C)cn1
• InChI: InChI=1S/C28H27ClF3N3O4/c1-15-14-33-16(2)9-19(15)17-7-6-8-18(10-17)24(36)13-25(37)34-22-11-20(28(30,31)32)21(29)12-23(22)35-26(38)39-27(3,4)5/h6-12,14H,13H2,1-5H3,(H,34,37)(H,35,38)
• InChIKey: ZJQAGBSNOVCCRC-UHFFFAOYSA-N
• XLogP: 7.60
• TPSA: 97.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.99
LogP ≤ 5	7.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-chloro-2-[[3-[3-(2,5-dimethyl-4-pyridinyl)phenyl]-3-oxopropanoyl]amino]-4-(trifluoromethyl)phenyl]carbamate?

The IUPAC name of tert-butyl N-[5-chloro-2-[[3-[3-(2,5-dimethyl-4-pyridinyl)phenyl]-3-oxopropanoyl]amino]-4-(trifluoromethyl)phenyl]carbamate (CID 86589313) is tert-butyl N-[5-chloro-2-[[3-[3-(2,5-dimethyl-4-pyridinyl)phenyl]-3-oxopropanoyl]amino]-4-(trifluoromethyl)phenyl]carbamate.

What is the SMILES notation for tert-butyl N-[5-chloro-2-[[3-[3-(2,5-dimethyl-4-pyridinyl)phenyl]-3-oxopropanoyl]amino]-4-(trifluoromethyl)phenyl]carbamate?

The canonical SMILES for tert-butyl N-[5-chloro-2-[[3-[3-(2,5-dimethyl-4-pyridinyl)phenyl]-3-oxopropanoyl]amino]-4-(trifluoromethyl)phenyl]carbamate is Cc1cc(-c2cccc(C(=O)CC(=O)Nc3cc(C(F)(F)F)c(Cl)cc3NC(=O)OC(C)(C)C)c2)c(C)cn1.

What is the InChIKey of tert-butyl N-[5-chloro-2-[[3-[3-(2,5-dimethyl-4-pyridinyl)phenyl]-3-oxopropanoyl]amino]-4-(trifluoromethyl)phenyl]carbamate?

The InChIKey is ZJQAGBSNOVCCRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClF3N3O4/c1-15-14-33-16(2)9-19(15)17-7-6-8-18(10-17)24(36)13-25(37)34-22-11-20(28(30,31)32)21(29)12-23(22)35-26(38)39-27(3,4)5/h6-12,14H,13H2,1-5H3,(H,34,37)(H,35,38).

What are the key properties of tert-butyl N-[5-chloro-2-[[3-[3-(2,5-dimethyl-4-pyridinyl)phenyl]-3-oxopropanoyl]amino]-4-(trifluoromethyl)phenyl]carbamate?

tert-butyl N-[5-chloro-2-[[3-[3-(2,5-dimethyl-4-pyridinyl)phenyl]-3-oxopropanoyl]amino]-4-(trifluoromethyl)phenyl]carbamate has a molecular weight of 561.99 g/mol, XLogP of 7.60, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[5-chloro-2-[[3-[3-(2,5-dimethyl-4-pyridinyl)phenyl]-3-oxopropanoyl]amino]-4-(trifluoromethyl)phenyl]carbamate is sourced from PubChem (CID 86589313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).