2,2,2-trifluoroethyl N-[2-[4-methoxy-2-methyl-5-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenyl]cyclopropyl]carbamate

C25H27F3N6O4 — CID 146411855

About 2,2,2-trifluoroethyl N-[2-[4-methoxy-2-methyl-5-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenyl]cyclopropyl]carbamate

2,2,2-trifluoroethyl N-[2-[4-methoxy-2-methyl-5-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenyl]cyclopropyl]carbamate (PubChem CID 146411855) has the molecular formula C25H27F3N6O4 and a molecular weight of 532.52 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl N-[2-[4-methoxy-2-methyl-5-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenyl]cyclopropyl]carbamate.

Molecular Properties

• Compound Name: 2,2,2-trifluoroethyl N-[2-[4-methoxy-2-methyl-5-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenyl]cyclopropyl]carbamate
• PubChem CID: 146411855
• Molecular Formula: C25H27F3N6O4
• Molecular Weight: 532.52 g/mol
• Exact Mass: 532.20
• IUPAC Name: 2,2,2-trifluoroethyl N-[2-[4-methoxy-2-methyl-5-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenyl]cyclopropyl]carbamate
• SMILES: COc1cc(C)c(C2CC2NC(=O)OCC(F)(F)F)cc1C(=O)Nc1cccc(-c2nncn2C(C)C)n1
• InChI: InChI=1S/C25H27F3N6O4/c1-13(2)34-12-29-33-22(34)18-6-5-7-21(30-18)32-23(35)17-9-15(14(3)8-20(17)37-4)16-10-19(16)31-24(36)38-11-25(26,27)28/h5-9,12-13,16,19H,10-11H2,1-4H3,(H,31,36)(H,30,32,35)
• InChIKey: BKPDPUCWPJVFHT-UHFFFAOYSA-N
• XLogP: 4.63
• TPSA: 120.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.52
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl N-[2-[4-methoxy-2-methyl-5-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenyl]cyclopropyl]carbamate?

The IUPAC name of 2,2,2-trifluoroethyl N-[2-[4-methoxy-2-methyl-5-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenyl]cyclopropyl]carbamate (CID 146411855) is 2,2,2-trifluoroethyl N-[2-[4-methoxy-2-methyl-5-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenyl]cyclopropyl]carbamate.

What is the SMILES notation for 2,2,2-trifluoroethyl N-[2-[4-methoxy-2-methyl-5-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenyl]cyclopropyl]carbamate?

The canonical SMILES for 2,2,2-trifluoroethyl N-[2-[4-methoxy-2-methyl-5-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenyl]cyclopropyl]carbamate is COc1cc(C)c(C2CC2NC(=O)OCC(F)(F)F)cc1C(=O)Nc1cccc(-c2nncn2C(C)C)n1.

What is the InChIKey of 2,2,2-trifluoroethyl N-[2-[4-methoxy-2-methyl-5-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenyl]cyclopropyl]carbamate?

The InChIKey is BKPDPUCWPJVFHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F3N6O4/c1-13(2)34-12-29-33-22(34)18-6-5-7-21(30-18)32-23(35)17-9-15(14(3)8-20(17)37-4)16-10-19(16)31-24(36)38-11-25(26,27)28/h5-9,12-13,16,19H,10-11H2,1-4H3,(H,31,36)(H,30,32,35).

What are the key properties of 2,2,2-trifluoroethyl N-[2-[4-methoxy-2-methyl-5-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenyl]cyclopropyl]carbamate?

2,2,2-trifluoroethyl N-[2-[4-methoxy-2-methyl-5-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenyl]cyclopropyl]carbamate has a molecular weight of 532.52 g/mol, XLogP of 4.63, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2,2-trifluoroethyl N-[2-[4-methoxy-2-methyl-5-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenyl]cyclopropyl]carbamate is sourced from PubChem (CID 146411855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).