5-[[(1R,3R)-3-(4-bromophenyl)-2,2-dichlorocyclopropanecarbonyl]amino]-2-chloro-N-[3-[(2,2-difluoroacetyl)amino]-2,4-difluorophenyl]benzamide

C25H15BrCl3F4N3O3 — CID 140859682

About 5-[[(1R,3R)-3-(4-bromophenyl)-2,2-dichlorocyclopropanecarbonyl]amino]-2-chloro-N-[3-[(2,2-difluoroacetyl)amino]-2,4-difluorophenyl]benzamide

5-[[(1R,3R)-3-(4-bromophenyl)-2,2-dichlorocyclopropanecarbonyl]amino]-2-chloro-N-[3-[(2,2-difluoroacetyl)amino]-2,4-difluorophenyl]benzamide (PubChem CID 140859682) has the molecular formula C25H15BrCl3F4N3O3 and a molecular weight of 667.67 g/mol. Its IUPAC name is 5-[[(1R,3R)-3-(4-bromophenyl)-2,2-dichlorocyclopropanecarbonyl]amino]-2-chloro-N-[3-[(2,2-difluoroacetyl)amino]-2,4-difluorophenyl]benzamide.

Molecular Properties

• Compound Name: 5-[[(1R,3R)-3-(4-bromophenyl)-2,2-dichlorocyclopropanecarbonyl]amino]-2-chloro-N-[3-[(2,2-difluoroacetyl)amino]-2,4-difluorophenyl]benzamide
• PubChem CID: 140859682
• Molecular Formula: C25H15BrCl3F4N3O3
• Molecular Weight: 667.67 g/mol
• Exact Mass: 664.93
• IUPAC Name: 5-[[(1R,3R)-3-(4-bromophenyl)-2,2-dichlorocyclopropanecarbonyl]amino]-2-chloro-N-[3-[(2,2-difluoroacetyl)amino]-2,4-difluorophenyl]benzamide
• SMILES: O=C(Nc1ccc(F)c(NC(=O)C(F)F)c1F)c1cc(NC(=O)[C@H]2[C@H](c3ccc(Br)cc3)C2(Cl)Cl)ccc1Cl
• InChI: InChI=1S/C25H15BrCl3F4N3O3/c26-11-3-1-10(2-4-11)17-18(25(17,28)29)23(38)34-12-5-6-14(27)13(9-12)22(37)35-16-8-7-15(30)20(19(16)31)36-24(39)21(32)33/h1-9,17-18,21H,(H,34,38)(H,35,37)(H,36,39)/t17-,18+/m0/s1
• InChIKey: VQMVDNFDKWAMKT-ZWKOTPCHSA-N
• XLogP: 7.36
• TPSA: 87.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	667.67
LogP ≤ 5	7.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[(1R,3R)-3-(4-bromophenyl)-2,2-dichlorocyclopropanecarbonyl]amino]-2-chloro-N-[3-[(2,2-difluoroacetyl)amino]-2,4-difluorophenyl]benzamide?

The IUPAC name of 5-[[(1R,3R)-3-(4-bromophenyl)-2,2-dichlorocyclopropanecarbonyl]amino]-2-chloro-N-[3-[(2,2-difluoroacetyl)amino]-2,4-difluorophenyl]benzamide (CID 140859682) is 5-[[(1R,3R)-3-(4-bromophenyl)-2,2-dichlorocyclopropanecarbonyl]amino]-2-chloro-N-[3-[(2,2-difluoroacetyl)amino]-2,4-difluorophenyl]benzamide.

What is the SMILES notation for 5-[[(1R,3R)-3-(4-bromophenyl)-2,2-dichlorocyclopropanecarbonyl]amino]-2-chloro-N-[3-[(2,2-difluoroacetyl)amino]-2,4-difluorophenyl]benzamide?

The canonical SMILES for 5-[[(1R,3R)-3-(4-bromophenyl)-2,2-dichlorocyclopropanecarbonyl]amino]-2-chloro-N-[3-[(2,2-difluoroacetyl)amino]-2,4-difluorophenyl]benzamide is O=C(Nc1ccc(F)c(NC(=O)C(F)F)c1F)c1cc(NC(=O)[C@H]2[C@H](c3ccc(Br)cc3)C2(Cl)Cl)ccc1Cl.

What is the InChIKey of 5-[[(1R,3R)-3-(4-bromophenyl)-2,2-dichlorocyclopropanecarbonyl]amino]-2-chloro-N-[3-[(2,2-difluoroacetyl)amino]-2,4-difluorophenyl]benzamide?

The InChIKey is VQMVDNFDKWAMKT-ZWKOTPCHSA-N. The full InChI is InChI=1S/C25H15BrCl3F4N3O3/c26-11-3-1-10(2-4-11)17-18(25(17,28)29)23(38)34-12-5-6-14(27)13(9-12)22(37)35-16-8-7-15(30)20(19(16)31)36-24(39)21(32)33/h1-9,17-18,21H,(H,34,38)(H,35,37)(H,36,39)/t17-,18+/m0/s1.

What are the key properties of 5-[[(1R,3R)-3-(4-bromophenyl)-2,2-dichlorocyclopropanecarbonyl]amino]-2-chloro-N-[3-[(2,2-difluoroacetyl)amino]-2,4-difluorophenyl]benzamide?

5-[[(1R,3R)-3-(4-bromophenyl)-2,2-dichlorocyclopropanecarbonyl]amino]-2-chloro-N-[3-[(2,2-difluoroacetyl)amino]-2,4-difluorophenyl]benzamide has a molecular weight of 667.67 g/mol, XLogP of 7.36, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[(1R,3R)-3-(4-bromophenyl)-2,2-dichlorocyclopropanecarbonyl]amino]-2-chloro-N-[3-[(2,2-difluoroacetyl)amino]-2,4-difluorophenyl]benzamide is sourced from PubChem (CID 140859682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).