[2-[3-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenoxy]-6-(trifluoromethyl)-4-pyridinyl]methylcarbamic acid

C25H22F3N7O4 — CID 135347800

About [2-[3-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenoxy]-6-(trifluoromethyl)-4-pyridinyl]methylcarbamic acid

[2-[3-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenoxy]-6-(trifluoromethyl)-4-pyridinyl]methylcarbamic acid (PubChem CID 135347800) has the molecular formula C25H22F3N7O4 and a molecular weight of 541.49 g/mol. Its IUPAC name is [2-[3-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenoxy]-6-(trifluoromethyl)-4-pyridinyl]methylcarbamic acid.

Molecular Properties

• Compound Name: [2-[3-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenoxy]-6-(trifluoromethyl)-4-pyridinyl]methylcarbamic acid
• PubChem CID: 135347800
• Molecular Formula: C25H22F3N7O4
• Molecular Weight: 541.49 g/mol
• Exact Mass: 541.17
• IUPAC Name: [2-[3-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenoxy]-6-(trifluoromethyl)-4-pyridinyl]methylcarbamic acid
• SMILES: CC(C)n1cnnc1-c1cccc(NC(=O)c2cccc(Oc3cc(CNC(=O)O)cc(C(F)(F)F)n3)c2)n1
• InChI: InChI=1S/C25H22F3N7O4/c1-14(2)35-13-30-34-22(35)18-7-4-8-20(31-18)33-23(36)16-5-3-6-17(11-16)39-21-10-15(12-29-24(37)38)9-19(32-21)25(26,27)28/h3-11,13-14,29H,12H2,1-2H3,(H,37,38)(H,31,33,36)
• InChIKey: KUBFCTSWVBLBEW-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 144.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.49
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [2-[3-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenoxy]-6-(trifluoromethyl)-4-pyridinyl]methylcarbamic acid?

The IUPAC name of [2-[3-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenoxy]-6-(trifluoromethyl)-4-pyridinyl]methylcarbamic acid (CID 135347800) is [2-[3-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenoxy]-6-(trifluoromethyl)-4-pyridinyl]methylcarbamic acid.

What is the SMILES notation for [2-[3-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenoxy]-6-(trifluoromethyl)-4-pyridinyl]methylcarbamic acid?

The canonical SMILES for [2-[3-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenoxy]-6-(trifluoromethyl)-4-pyridinyl]methylcarbamic acid is CC(C)n1cnnc1-c1cccc(NC(=O)c2cccc(Oc3cc(CNC(=O)O)cc(C(F)(F)F)n3)c2)n1.

What is the InChIKey of [2-[3-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenoxy]-6-(trifluoromethyl)-4-pyridinyl]methylcarbamic acid?

The InChIKey is KUBFCTSWVBLBEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F3N7O4/c1-14(2)35-13-30-34-22(35)18-7-4-8-20(31-18)33-23(36)16-5-3-6-17(11-16)39-21-10-15(12-29-24(37)38)9-19(32-21)25(26,27)28/h3-11,13-14,29H,12H2,1-2H3,(H,37,38)(H,31,33,36).

What are the key properties of [2-[3-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenoxy]-6-(trifluoromethyl)-4-pyridinyl]methylcarbamic acid?

[2-[3-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenoxy]-6-(trifluoromethyl)-4-pyridinyl]methylcarbamic acid has a molecular weight of 541.49 g/mol, XLogP of 5.15, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[3-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenoxy]-6-(trifluoromethyl)-4-pyridinyl]methylcarbamic acid is sourced from PubChem (CID 135347800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).