(2-ethoxypyrimidin-5-yl) N-[1-[[5-[4-chloro-2-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamoyl]cyclopropyl]carbamate

C24H22ClF3N6O4 — CID 89497019

About (2-ethoxypyrimidin-5-yl) N-[1-[[5-[4-chloro-2-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamoyl]cyclopropyl]carbamate

(2-ethoxypyrimidin-5-yl) N-[1-[[5-[4-chloro-2-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamoyl]cyclopropyl]carbamate (PubChem CID 89497019) has the molecular formula C24H22ClF3N6O4 and a molecular weight of 550.93 g/mol. Its IUPAC name is (2-ethoxypyrimidin-5-yl) N-[1-[[5-[4-chloro-2-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamoyl]cyclopropyl]carbamate.

Molecular Properties

• Compound Name: (2-ethoxypyrimidin-5-yl) N-[1-[[5-[4-chloro-2-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamoyl]cyclopropyl]carbamate
• PubChem CID: 89497019
• Molecular Formula: C24H22ClF3N6O4
• Molecular Weight: 550.93 g/mol
• Exact Mass: 550.13
• IUPAC Name: (2-ethoxypyrimidin-5-yl) N-[1-[[5-[4-chloro-2-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamoyl]cyclopropyl]carbamate
• SMILES: CCOc1ncc(OC(=O)NC2(C(=O)NCc3ccc(Nc4ccc(Cl)cc4C(F)(F)F)cn3)CC2)cn1
• InChI: InChI=1S/C24H22ClF3N6O4/c1-2-37-21-31-12-17(13-32-21)38-22(36)34-23(7-8-23)20(35)30-10-15-4-5-16(11-29-15)33-19-6-3-14(25)9-18(19)24(26,27)28/h3-6,9,11-13,33H,2,7-8,10H2,1H3,(H,30,35)(H,34,36)
• InChIKey: LCIFGFMLLDSUBG-UHFFFAOYSA-N
• XLogP: 4.62
• TPSA: 127.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.93
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2-ethoxypyrimidin-5-yl) N-[1-[[5-[4-chloro-2-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamoyl]cyclopropyl]carbamate?

The IUPAC name of (2-ethoxypyrimidin-5-yl) N-[1-[[5-[4-chloro-2-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamoyl]cyclopropyl]carbamate (CID 89497019) is (2-ethoxypyrimidin-5-yl) N-[1-[[5-[4-chloro-2-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamoyl]cyclopropyl]carbamate.

What is the SMILES notation for (2-ethoxypyrimidin-5-yl) N-[1-[[5-[4-chloro-2-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamoyl]cyclopropyl]carbamate?

The canonical SMILES for (2-ethoxypyrimidin-5-yl) N-[1-[[5-[4-chloro-2-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamoyl]cyclopropyl]carbamate is CCOc1ncc(OC(=O)NC2(C(=O)NCc3ccc(Nc4ccc(Cl)cc4C(F)(F)F)cn3)CC2)cn1.

What is the InChIKey of (2-ethoxypyrimidin-5-yl) N-[1-[[5-[4-chloro-2-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamoyl]cyclopropyl]carbamate?

The InChIKey is LCIFGFMLLDSUBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClF3N6O4/c1-2-37-21-31-12-17(13-32-21)38-22(36)34-23(7-8-23)20(35)30-10-15-4-5-16(11-29-15)33-19-6-3-14(25)9-18(19)24(26,27)28/h3-6,9,11-13,33H,2,7-8,10H2,1H3,(H,30,35)(H,34,36).

What are the key properties of (2-ethoxypyrimidin-5-yl) N-[1-[[5-[4-chloro-2-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamoyl]cyclopropyl]carbamate?

(2-ethoxypyrimidin-5-yl) N-[1-[[5-[4-chloro-2-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamoyl]cyclopropyl]carbamate has a molecular weight of 550.93 g/mol, XLogP of 4.62, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2-ethoxypyrimidin-5-yl) N-[1-[[5-[4-chloro-2-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamoyl]cyclopropyl]carbamate is sourced from PubChem (CID 89497019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).