4-[2-[7-[3-chloro-4-(trifluoromethyl)phenyl]-3-methyl-2,3-dihydrofuro[2,3-c]pyridin-5-yl]ethyl]-2-[(E)-difluoromethyliminomethyl]-6-methoxyaniline;formamide

C28H29ClF5N5O4 — CID 169240877

About 4-[2-[7-[3-chloro-4-(trifluoromethyl)phenyl]-3-methyl-2,3-dihydrofuro[2,3-c]pyridin-5-yl]ethyl]-2-[(E)-difluoromethyliminomethyl]-6-methoxyaniline;formamide

4-[2-[7-[3-chloro-4-(trifluoromethyl)phenyl]-3-methyl-2,3-dihydrofuro[2,3-c]pyridin-5-yl]ethyl]-2-[(E)-difluoromethyliminomethyl]-6-methoxyaniline;formamide (PubChem CID 169240877) has the molecular formula C28H29ClF5N5O4 and a molecular weight of 630.01 g/mol. Its IUPAC name is 4-[2-[7-[3-chloro-4-(trifluoromethyl)phenyl]-3-methyl-2,3-dihydrofuro[2,3-c]pyridin-5-yl]ethyl]-2-[(E)-difluoromethyliminomethyl]-6-methoxyaniline;formamide.

Molecular Properties

• Compound Name: 4-[2-[7-[3-chloro-4-(trifluoromethyl)phenyl]-3-methyl-2,3-dihydrofuro[2,3-c]pyridin-5-yl]ethyl]-2-[(E)-difluoromethyliminomethyl]-6-methoxyaniline;formamide
• PubChem CID: 169240877
• Molecular Formula: C28H29ClF5N5O4
• Molecular Weight: 630.01 g/mol
• Exact Mass: 629.18
• IUPAC Name: 4-[2-[7-[3-chloro-4-(trifluoromethyl)phenyl]-3-methyl-2,3-dihydrofuro[2,3-c]pyridin-5-yl]ethyl]-2-[(E)-difluoromethyliminomethyl]-6-methoxyaniline;formamide
• SMILES: COc1cc(CCc2cc3c(c(-c4ccc(C(F)(F)F)c(Cl)c4)n2)OCC3C)cc(/C=N/C(F)F)c1N.NC=O.NC=O
• InChI: InChI=1S/C26H23ClF5N3O2.2CH3NO/c1-13-12-37-24-18(13)10-17(35-23(24)15-4-6-19(20(27)9-15)26(30,31)32)5-3-14-7-16(11-34-25(28)29)22(33)21(8-14)36-2;2*2-1-3/h4,6-11,13,25H,3,5,12,33H2,1-2H3;2*1H,(H2,2,3)/b34-11+
• InChIKey: QYKDVAIAEATQEB-STUJZEDDSA-N
• XLogP: 5.14
• TPSA: 155.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.01
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-[7-[3-chloro-4-(trifluoromethyl)phenyl]-3-methyl-2,3-dihydrofuro[2,3-c]pyridin-5-yl]ethyl]-2-[(E)-difluoromethyliminomethyl]-6-methoxyaniline;formamide?

The IUPAC name of 4-[2-[7-[3-chloro-4-(trifluoromethyl)phenyl]-3-methyl-2,3-dihydrofuro[2,3-c]pyridin-5-yl]ethyl]-2-[(E)-difluoromethyliminomethyl]-6-methoxyaniline;formamide (CID 169240877) is 4-[2-[7-[3-chloro-4-(trifluoromethyl)phenyl]-3-methyl-2,3-dihydrofuro[2,3-c]pyridin-5-yl]ethyl]-2-[(E)-difluoromethyliminomethyl]-6-methoxyaniline;formamide.

What is the SMILES notation for 4-[2-[7-[3-chloro-4-(trifluoromethyl)phenyl]-3-methyl-2,3-dihydrofuro[2,3-c]pyridin-5-yl]ethyl]-2-[(E)-difluoromethyliminomethyl]-6-methoxyaniline;formamide?

The canonical SMILES for 4-[2-[7-[3-chloro-4-(trifluoromethyl)phenyl]-3-methyl-2,3-dihydrofuro[2,3-c]pyridin-5-yl]ethyl]-2-[(E)-difluoromethyliminomethyl]-6-methoxyaniline;formamide is COc1cc(CCc2cc3c(c(-c4ccc(C(F)(F)F)c(Cl)c4)n2)OCC3C)cc(/C=N/C(F)F)c1N.NC=O.NC=O.

What is the InChIKey of 4-[2-[7-[3-chloro-4-(trifluoromethyl)phenyl]-3-methyl-2,3-dihydrofuro[2,3-c]pyridin-5-yl]ethyl]-2-[(E)-difluoromethyliminomethyl]-6-methoxyaniline;formamide?

The InChIKey is QYKDVAIAEATQEB-STUJZEDDSA-N. The full InChI is InChI=1S/C26H23ClF5N3O2.2CH3NO/c1-13-12-37-24-18(13)10-17(35-23(24)15-4-6-19(20(27)9-15)26(30,31)32)5-3-14-7-16(11-34-25(28)29)22(33)21(8-14)36-2;2*2-1-3/h4,6-11,13,25H,3,5,12,33H2,1-2H3;2*1H,(H2,2,3)/b34-11+;;.

What are the key properties of 4-[2-[7-[3-chloro-4-(trifluoromethyl)phenyl]-3-methyl-2,3-dihydrofuro[2,3-c]pyridin-5-yl]ethyl]-2-[(E)-difluoromethyliminomethyl]-6-methoxyaniline;formamide?

4-[2-[7-[3-chloro-4-(trifluoromethyl)phenyl]-3-methyl-2,3-dihydrofuro[2,3-c]pyridin-5-yl]ethyl]-2-[(E)-difluoromethyliminomethyl]-6-methoxyaniline;formamide has a molecular weight of 630.01 g/mol, XLogP of 5.14, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[7-[3-chloro-4-(trifluoromethyl)phenyl]-3-methyl-2,3-dihydrofuro[2,3-c]pyridin-5-yl]ethyl]-2-[(E)-difluoromethyliminomethyl]-6-methoxyaniline;formamide is sourced from PubChem (CID 169240877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).