{2-Oxo-6-phenyl-1-[(3,3,3-trifluoro-1-isopropyl-2-oxo-propylcarbamoyl)-methyl]-1,2-dihydro-pyridin-3-yl}-carbamic acid methyl ester

C21H22F3N3O5 — CID 10366641

About {2-Oxo-6-phenyl-1-[(3,3,3-trifluoro-1-isopropyl-2-oxo-propylcarbamoyl)-methyl]-1,2-dihydro-pyridin-3-yl}-carbamic acid methyl ester

{2-Oxo-6-phenyl-1-[(3,3,3-trifluoro-1-isopropyl-2-oxo-propylcarbamoyl)-methyl]-1,2-dihydro-pyridin-3-yl}-carbamic acid methyl ester (PubChem CID 10366641) has the molecular formula C21H22F3N3O5 and a molecular weight of 453.40 g/mol. Its IUPAC name is methyl N-[2-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-6-phenyl-3-pyridinyl]carbamate.

Molecular Properties

• Compound Name: {2-Oxo-6-phenyl-1-[(3,3,3-trifluoro-1-isopropyl-2-oxo-propylcarbamoyl)-methyl]-1,2-dihydro-pyridin-3-yl}-carbamic acid methyl ester
• PubChem CID: 10366641
• Molecular Formula: C21H22F3N3O5
• Molecular Weight: 453.40 g/mol
• Exact Mass: 453.15
• IUPAC Name: methyl N-[2-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-6-phenyl-3-pyridinyl]carbamate
• SMILES: CC(C)C(C(=O)C(F)(F)F)NC(=O)CN1C(=CC=C(C1=O)NC(=O)OC)C2=CC=CC=C2
• InChI: InChI=1S/C21H22F3N3O5/c1-12(2)17(18(29)21(22,23)24)26-16(28)11-27-15(13-7-5-4-6-8-13)10-9-14(19(27)30)25-20(31)32-3/h4-10,12,17H,11H2,1-3H3,(H,25,31)(H,26,28)
• InChIKey: KTQOMXQQRAPZPQ-UHFFFAOYSA-N
• XLogP: 3.40
• TPSA: 105.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: 814

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	453.40
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of {2-Oxo-6-phenyl-1-[(3,3,3-trifluoro-1-isopropyl-2-oxo-propylcarbamoyl)-methyl]-1,2-dihydro-pyridin-3-yl}-carbamic acid methyl ester?

The IUPAC name of {2-Oxo-6-phenyl-1-[(3,3,3-trifluoro-1-isopropyl-2-oxo-propylcarbamoyl)-methyl]-1,2-dihydro-pyridin-3-yl}-carbamic acid methyl ester (CID 10366641) is methyl N-[2-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-6-phenyl-3-pyridinyl]carbamate.

What is the SMILES notation for {2-Oxo-6-phenyl-1-[(3,3,3-trifluoro-1-isopropyl-2-oxo-propylcarbamoyl)-methyl]-1,2-dihydro-pyridin-3-yl}-carbamic acid methyl ester?

The canonical SMILES for {2-Oxo-6-phenyl-1-[(3,3,3-trifluoro-1-isopropyl-2-oxo-propylcarbamoyl)-methyl]-1,2-dihydro-pyridin-3-yl}-carbamic acid methyl ester is CC(C)C(C(=O)C(F)(F)F)NC(=O)CN1C(=CC=C(C1=O)NC(=O)OC)C2=CC=CC=C2.

What is the InChIKey of {2-Oxo-6-phenyl-1-[(3,3,3-trifluoro-1-isopropyl-2-oxo-propylcarbamoyl)-methyl]-1,2-dihydro-pyridin-3-yl}-carbamic acid methyl ester?

The InChIKey is KTQOMXQQRAPZPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N3O5/c1-12(2)17(18(29)21(22,23)24)26-16(28)11-27-15(13-7-5-4-6-8-13)10-9-14(19(27)30)25-20(31)32-3/h4-10,12,17H,11H2,1-3H3,(H,25,31)(H,26,28).

What are the key properties of {2-Oxo-6-phenyl-1-[(3,3,3-trifluoro-1-isopropyl-2-oxo-propylcarbamoyl)-methyl]-1,2-dihydro-pyridin-3-yl}-carbamic acid methyl ester?

{2-Oxo-6-phenyl-1-[(3,3,3-trifluoro-1-isopropyl-2-oxo-propylcarbamoyl)-methyl]-1,2-dihydro-pyridin-3-yl}-carbamic acid methyl ester has a molecular weight of 453.40 g/mol, XLogP of 3.40, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for {2-Oxo-6-phenyl-1-[(3,3,3-trifluoro-1-isopropyl-2-oxo-propylcarbamoyl)-methyl]-1,2-dihydro-pyridin-3-yl}-carbamic acid methyl ester is sourced from PubChem (CID 10366641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).