N-(4-acetamido-2-fluorophenyl)-2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,4-dichlorophenyl)cyclopropanecarbonyl]amino]benzamide

About N-(4-acetamido-2-fluorophenyl)-2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,4-dichlorophenyl)cyclopropanecarbonyl]amino]benzamide

N-(4-acetamido-2-fluorophenyl)-2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,4-dichlorophenyl)cyclopropanecarbonyl]amino]benzamide (PubChem CID 122618387) has the molecular formula C25H17Cl5FN3O3 and a molecular weight of 603.69 g/mol. Its IUPAC name is N-(4-acetamido-2-fluorophenyl)-2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,4-dichlorophenyl)cyclopropanecarbonyl]amino]benzamide.

Molecular Properties

Compound Name	N-(4-acetamido-2-fluorophenyl)-2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,4-dichlorophenyl)cyclopropanecarbonyl]amino]benzamide
PubChem CID	122618387
Molecular Formula	C25H17Cl5FN3O3
Molecular Weight	603.69 g/mol
Exact Mass	600.97
IUPAC Name	N-(4-acetamido-2-fluorophenyl)-2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,4-dichlorophenyl)cyclopropanecarbonyl]amino]benzamide
SMILES	CC(=O)Nc1ccc(NC(=O)c2cc(NC(=O)[C@H]3[C@H](c4ccc(Cl)c(Cl)c4)C3(Cl)Cl)ccc2Cl)c(F)c1
InChI	InChI=1S/C25H17Cl5FN3O3/c1-11(35)32-14-4-7-20(19(31)10-14)34-23(36)15-9-13(3-6-16(15)26)33-24(37)22-21(25(22,29)30)12-2-5-17(27)18(28)8-12/h2-10,21-22H,1H3,(H,32,35)(H,33,37)(H,34,36)/t21-,22+/m0/s1
InChIKey	XRRXIMMCUHUVIZ-FCHUYYIVSA-N
XLogP	7.52
TPSA	87.30 Å²
H-Bond Donors	3
H-Bond Acceptors	3
Rotatable Bonds	6
Heavy Atoms	37
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.69
LogP ≤ 5	7.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-(4-acetamido-2-fluorophenyl)-2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,4-dichlorophenyl)cyclopropanecarbonyl]amino]benzamide?

The IUPAC name of N-(4-acetamido-2-fluorophenyl)-2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,4-dichlorophenyl)cyclopropanecarbonyl]amino]benzamide (CID 122618387) is N-(4-acetamido-2-fluorophenyl)-2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,4-dichlorophenyl)cyclopropanecarbonyl]amino]benzamide.

What is the SMILES notation for N-(4-acetamido-2-fluorophenyl)-2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,4-dichlorophenyl)cyclopropanecarbonyl]amino]benzamide?

The canonical SMILES for N-(4-acetamido-2-fluorophenyl)-2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,4-dichlorophenyl)cyclopropanecarbonyl]amino]benzamide is CC(=O)Nc1ccc(NC(=O)c2cc(NC(=O)[C@H]3[C@H](c4ccc(Cl)c(Cl)c4)C3(Cl)Cl)ccc2Cl)c(F)c1.

What is the InChIKey of N-(4-acetamido-2-fluorophenyl)-2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,4-dichlorophenyl)cyclopropanecarbonyl]amino]benzamide?

The InChIKey is XRRXIMMCUHUVIZ-FCHUYYIVSA-N. The full InChI is InChI=1S/C25H17Cl5FN3O3/c1-11(35)32-14-4-7-20(19(31)10-14)34-23(36)15-9-13(3-6-16(15)26)33-24(37)22-21(25(22,29)30)12-2-5-17(27)18(28)8-12/h2-10,21-22H,1H3,(H,32,35)(H,33,37)(H,34,36)/t21-,22+/m0/s1.

What are the key properties of N-(4-acetamido-2-fluorophenyl)-2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,4-dichlorophenyl)cyclopropanecarbonyl]amino]benzamide?

N-(4-acetamido-2-fluorophenyl)-2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,4-dichlorophenyl)cyclopropanecarbonyl]amino]benzamide has a molecular weight of 603.69 g/mol, XLogP of 7.52, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-acetamido-2-fluorophenyl)-2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,4-dichlorophenyl)cyclopropanecarbonyl]amino]benzamide is sourced from PubChem (CID 122618387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).