tert-butyl N-[2-[5-[3-[4-chloro-3-(trifluoromethyl)phenyl]-2-oxopropyl]-2-methylphenyl]-5-fluoropyrimidin-4-yl]-N-(5-methyl-1H-pyrazol-3-yl)carbamate

C30H28ClF4N5O3 — CID 160711093

About tert-butyl N-[2-[5-[3-[4-chloro-3-(trifluoromethyl)phenyl]-2-oxopropyl]-2-methylphenyl]-5-fluoropyrimidin-4-yl]-N-(5-methyl-1H-pyrazol-3-yl)carbamate

tert-butyl N-[2-[5-[3-[4-chloro-3-(trifluoromethyl)phenyl]-2-oxopropyl]-2-methylphenyl]-5-fluoropyrimidin-4-yl]-N-(5-methyl-1H-pyrazol-3-yl)carbamate (PubChem CID 160711093) has the molecular formula C30H28ClF4N5O3 and a molecular weight of 618.03 g/mol. Its IUPAC name is tert-butyl N-[2-[5-[3-[4-chloro-3-(trifluoromethyl)phenyl]-2-oxopropyl]-2-methylphenyl]-5-fluoropyrimidin-4-yl]-N-(5-methyl-1H-pyrazol-3-yl)carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[5-[3-[4-chloro-3-(trifluoromethyl)phenyl]-2-oxopropyl]-2-methylphenyl]-5-fluoropyrimidin-4-yl]-N-(5-methyl-1H-pyrazol-3-yl)carbamate
• PubChem CID: 160711093
• Molecular Formula: C30H28ClF4N5O3
• Molecular Weight: 618.03 g/mol
• Exact Mass: 617.18
• IUPAC Name: tert-butyl N-[2-[5-[3-[4-chloro-3-(trifluoromethyl)phenyl]-2-oxopropyl]-2-methylphenyl]-5-fluoropyrimidin-4-yl]-N-(5-methyl-1H-pyrazol-3-yl)carbamate
• SMILES: Cc1cc(N(C(=O)OC(C)(C)C)c2nc(-c3cc(CC(=O)Cc4ccc(Cl)c(C(F)(F)F)c4)ccc3C)ncc2F)n[nH]1
• InChI: InChI=1S/C30H28ClF4N5O3/c1-16-6-7-18(11-20(41)12-19-8-9-23(31)22(14-19)30(33,34)35)13-21(16)26-36-15-24(32)27(37-26)40(25-10-17(2)38-39-25)28(42)43-29(3,4)5/h6-10,13-15H,11-12H2,1-5H3,(H,38,39)
• InChIKey: HKCYWQDFFLAIRH-UHFFFAOYSA-N
• XLogP: 7.72
• TPSA: 101.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.03
LogP ≤ 5	7.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[5-[3-[4-chloro-3-(trifluoromethyl)phenyl]-2-oxopropyl]-2-methylphenyl]-5-fluoropyrimidin-4-yl]-N-(5-methyl-1H-pyrazol-3-yl)carbamate?

The IUPAC name of tert-butyl N-[2-[5-[3-[4-chloro-3-(trifluoromethyl)phenyl]-2-oxopropyl]-2-methylphenyl]-5-fluoropyrimidin-4-yl]-N-(5-methyl-1H-pyrazol-3-yl)carbamate (CID 160711093) is tert-butyl N-[2-[5-[3-[4-chloro-3-(trifluoromethyl)phenyl]-2-oxopropyl]-2-methylphenyl]-5-fluoropyrimidin-4-yl]-N-(5-methyl-1H-pyrazol-3-yl)carbamate.

What is the SMILES notation for tert-butyl N-[2-[5-[3-[4-chloro-3-(trifluoromethyl)phenyl]-2-oxopropyl]-2-methylphenyl]-5-fluoropyrimidin-4-yl]-N-(5-methyl-1H-pyrazol-3-yl)carbamate?

The canonical SMILES for tert-butyl N-[2-[5-[3-[4-chloro-3-(trifluoromethyl)phenyl]-2-oxopropyl]-2-methylphenyl]-5-fluoropyrimidin-4-yl]-N-(5-methyl-1H-pyrazol-3-yl)carbamate is Cc1cc(N(C(=O)OC(C)(C)C)c2nc(-c3cc(CC(=O)Cc4ccc(Cl)c(C(F)(F)F)c4)ccc3C)ncc2F)n[nH]1.

What is the InChIKey of tert-butyl N-[2-[5-[3-[4-chloro-3-(trifluoromethyl)phenyl]-2-oxopropyl]-2-methylphenyl]-5-fluoropyrimidin-4-yl]-N-(5-methyl-1H-pyrazol-3-yl)carbamate?

The InChIKey is HKCYWQDFFLAIRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28ClF4N5O3/c1-16-6-7-18(11-20(41)12-19-8-9-23(31)22(14-19)30(33,34)35)13-21(16)26-36-15-24(32)27(37-26)40(25-10-17(2)38-39-25)28(42)43-29(3,4)5/h6-10,13-15H,11-12H2,1-5H3,(H,38,39).

What are the key properties of tert-butyl N-[2-[5-[3-[4-chloro-3-(trifluoromethyl)phenyl]-2-oxopropyl]-2-methylphenyl]-5-fluoropyrimidin-4-yl]-N-(5-methyl-1H-pyrazol-3-yl)carbamate?

tert-butyl N-[2-[5-[3-[4-chloro-3-(trifluoromethyl)phenyl]-2-oxopropyl]-2-methylphenyl]-5-fluoropyrimidin-4-yl]-N-(5-methyl-1H-pyrazol-3-yl)carbamate has a molecular weight of 618.03 g/mol, XLogP of 7.72, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[5-[3-[4-chloro-3-(trifluoromethyl)phenyl]-2-oxopropyl]-2-methylphenyl]-5-fluoropyrimidin-4-yl]-N-(5-methyl-1H-pyrazol-3-yl)carbamate is sourced from PubChem (CID 160711093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).