2-methoxy-N-[(3S)-3-[[4-[2-(trifluoromethyl)anilino]phenyl]methylcarbamoyl]oxolan-3-yl]pyridine-4-carboxamide

C26H25F3N4O4 — CID 59496512

About 2-methoxy-N-[(3S)-3-[[4-[2-(trifluoromethyl)anilino]phenyl]methylcarbamoyl]oxolan-3-yl]pyridine-4-carboxamide

2-methoxy-N-[(3S)-3-[[4-[2-(trifluoromethyl)anilino]phenyl]methylcarbamoyl]oxolan-3-yl]pyridine-4-carboxamide (PubChem CID 59496512) has the molecular formula C26H25F3N4O4 and a molecular weight of 514.50 g/mol. Its IUPAC name is 2-methoxy-N-[(3S)-3-[[4-[2-(trifluoromethyl)anilino]phenyl]methylcarbamoyl]oxolan-3-yl]pyridine-4-carboxamide.

Molecular Properties

• Compound Name: 2-methoxy-N-[(3S)-3-[[4-[2-(trifluoromethyl)anilino]phenyl]methylcarbamoyl]oxolan-3-yl]pyridine-4-carboxamide
• PubChem CID: 59496512
• Molecular Formula: C26H25F3N4O4
• Molecular Weight: 514.50 g/mol
• Exact Mass: 514.18
• IUPAC Name: 2-methoxy-N-[(3S)-3-[[4-[2-(trifluoromethyl)anilino]phenyl]methylcarbamoyl]oxolan-3-yl]pyridine-4-carboxamide
• SMILES: COc1cc(C(=O)N[C@@]2(C(=O)NCc3ccc(Nc4ccccc4C(F)(F)F)cc3)CCOC2)ccn1
• InChI: InChI=1S/C26H25F3N4O4/c1-36-22-14-18(10-12-30-22)23(34)33-25(11-13-37-16-25)24(35)31-15-17-6-8-19(9-7-17)32-21-5-3-2-4-20(21)26(27,28)29/h2-10,12,14,32H,11,13,15-16H2,1H3,(H,31,35)(H,33,34)/t25-/m0/s1
• InChIKey: VYKCATAUCHFQPB-VWLOTQADSA-N
• XLogP: 4.06
• TPSA: 101.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.50
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-methoxy-N-[(3S)-3-[[4-[2-(trifluoromethyl)anilino]phenyl]methylcarbamoyl]oxolan-3-yl]pyridine-4-carboxamide (CID 59496512) is 2-methoxy-N-[(3S)-3-[[4-[2-(trifluoromethyl)anilino]phenyl]methylcarbamoyl]oxolan-3-yl]pyridine-4-carboxamide.

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

The canonical SMILES for 2-methoxy-N-[(3S)-3-[[4-[2-(trifluoromethyl)anilino]phenyl]methylcarbamoyl]oxolan-3-yl]pyridine-4-carboxamide is COc1cc(C(=O)N[C@@]2(C(=O)NCc3ccc(Nc4ccccc4C(F)(F)F)cc3)CCOC2)ccn1.

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

The InChIKey is VYKCATAUCHFQPB-VWLOTQADSA-N. The full InChI is InChI=1S/C26H25F3N4O4/c1-36-22-14-18(10-12-30-22)23(34)33-25(11-13-37-16-25)24(35)31-15-17-6-8-19(9-7-17)32-21-5-3-2-4-20(21)26(27,28)29/h2-10,12,14,32H,11,13,15-16H2,1H3,(H,31,35)(H,33,34)/t25-/m0/s1.

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

2-methoxy-N-[(3S)-3-[[4-[2-(trifluoromethyl)anilino]phenyl]methylcarbamoyl]oxolan-3-yl]pyridine-4-carboxamide has a molecular weight of 514.50 g/mol, XLogP of 4.06, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methoxy-N-[(3S)-3-[[4-[2-(trifluoromethyl)anilino]phenyl]methylcarbamoyl]oxolan-3-yl]pyridine-4-carboxamide is sourced from PubChem (CID 59496512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).