N-[3-[[4-[4-fluoro-2-(trifluoromethyl)anilino]phenyl]methylcarbamoyl]oxolan-3-yl]-5-(methylamino)pyridine-3-carboxamide

C26H25F4N5O3 — CID 67542803

About N-[3-[[4-[4-fluoro-2-(trifluoromethyl)anilino]phenyl]methylcarbamoyl]oxolan-3-yl]-5-(methylamino)pyridine-3-carboxamide

N-[3-[[4-[4-fluoro-2-(trifluoromethyl)anilino]phenyl]methylcarbamoyl]oxolan-3-yl]-5-(methylamino)pyridine-3-carboxamide (PubChem CID 67542803) has the molecular formula C26H25F4N5O3 and a molecular weight of 531.51 g/mol. Its IUPAC name is N-[3-[[4-[4-fluoro-2-(trifluoromethyl)anilino]phenyl]methylcarbamoyl]oxolan-3-yl]-5-(methylamino)pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[3-[[4-[4-fluoro-2-(trifluoromethyl)anilino]phenyl]methylcarbamoyl]oxolan-3-yl]-5-(methylamino)pyridine-3-carboxamide
• PubChem CID: 67542803
• Molecular Formula: C26H25F4N5O3
• Molecular Weight: 531.51 g/mol
• Exact Mass: 531.19
• IUPAC Name: N-[3-[[4-[4-fluoro-2-(trifluoromethyl)anilino]phenyl]methylcarbamoyl]oxolan-3-yl]-5-(methylamino)pyridine-3-carboxamide
• SMILES: CNc1cncc(C(=O)NC2(C(=O)NCc3ccc(Nc4ccc(F)cc4C(F)(F)F)cc3)CCOC2)c1
• InChI: InChI=1S/C26H25F4N5O3/c1-31-20-10-17(13-32-14-20)23(36)35-25(8-9-38-15-25)24(37)33-12-16-2-5-19(6-3-16)34-22-7-4-18(27)11-21(22)26(28,29)30/h2-7,10-11,13-14,31,34H,8-9,12,15H2,1H3,(H,33,37)(H,35,36)
• InChIKey: FBQWGDKAFHOILB-UHFFFAOYSA-N
• XLogP: 4.23
• TPSA: 104.38 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.51
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[3-[[4-[4-fluoro-2-(trifluoromethyl)anilino]phenyl]methylcarbamoyl]oxolan-3-yl]-5-(methylamino)pyridine-3-carboxamide?

The IUPAC name of N-[3-[[4-[4-fluoro-2-(trifluoromethyl)anilino]phenyl]methylcarbamoyl]oxolan-3-yl]-5-(methylamino)pyridine-3-carboxamide (CID 67542803) is N-[3-[[4-[4-fluoro-2-(trifluoromethyl)anilino]phenyl]methylcarbamoyl]oxolan-3-yl]-5-(methylamino)pyridine-3-carboxamide.

What is the SMILES notation for N-[3-[[4-[4-fluoro-2-(trifluoromethyl)anilino]phenyl]methylcarbamoyl]oxolan-3-yl]-5-(methylamino)pyridine-3-carboxamide?

The canonical SMILES for N-[3-[[4-[4-fluoro-2-(trifluoromethyl)anilino]phenyl]methylcarbamoyl]oxolan-3-yl]-5-(methylamino)pyridine-3-carboxamide is CNc1cncc(C(=O)NC2(C(=O)NCc3ccc(Nc4ccc(F)cc4C(F)(F)F)cc3)CCOC2)c1.

What is the InChIKey of N-[3-[[4-[4-fluoro-2-(trifluoromethyl)anilino]phenyl]methylcarbamoyl]oxolan-3-yl]-5-(methylamino)pyridine-3-carboxamide?

The InChIKey is FBQWGDKAFHOILB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F4N5O3/c1-31-20-10-17(13-32-14-20)23(36)35-25(8-9-38-15-25)24(37)33-12-16-2-5-19(6-3-16)34-22-7-4-18(27)11-21(22)26(28,29)30/h2-7,10-11,13-14,31,34H,8-9,12,15H2,1H3,(H,33,37)(H,35,36).

What are the key properties of N-[3-[[4-[4-fluoro-2-(trifluoromethyl)anilino]phenyl]methylcarbamoyl]oxolan-3-yl]-5-(methylamino)pyridine-3-carboxamide?

N-[3-[[4-[4-fluoro-2-(trifluoromethyl)anilino]phenyl]methylcarbamoyl]oxolan-3-yl]-5-(methylamino)pyridine-3-carboxamide has a molecular weight of 531.51 g/mol, XLogP of 4.23, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[4-[4-fluoro-2-(trifluoromethyl)anilino]phenyl]methylcarbamoyl]oxolan-3-yl]-5-(methylamino)pyridine-3-carboxamide is sourced from PubChem (CID 67542803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).