2,2-dichloro-N-[4-chloro-3-[(4-fluoro-2-methylanilino)carbamoyl]phenyl]-3-(3,5-dichlorophenyl)cyclopropane-1-carboxamide

C24H17Cl5FN3O2 — CID 134418019

About 2,2-dichloro-N-[4-chloro-3-[(4-fluoro-2-methylanilino)carbamoyl]phenyl]-3-(3,5-dichlorophenyl)cyclopropane-1-carboxamide

2,2-dichloro-N-[4-chloro-3-[(4-fluoro-2-methylanilino)carbamoyl]phenyl]-3-(3,5-dichlorophenyl)cyclopropane-1-carboxamide (PubChem CID 134418019) has the molecular formula C24H17Cl5FN3O2 and a molecular weight of 575.68 g/mol. Its IUPAC name is 2,2-dichloro-N-[4-chloro-3-[(4-fluoro-2-methylanilino)carbamoyl]phenyl]-3-(3,5-dichlorophenyl)cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: 2,2-dichloro-N-[4-chloro-3-[(4-fluoro-2-methylanilino)carbamoyl]phenyl]-3-(3,5-dichlorophenyl)cyclopropane-1-carboxamide
• PubChem CID: 134418019
• Molecular Formula: C24H17Cl5FN3O2
• Molecular Weight: 575.68 g/mol
• Exact Mass: 572.97
• IUPAC Name: 2,2-dichloro-N-[4-chloro-3-[(4-fluoro-2-methylanilino)carbamoyl]phenyl]-3-(3,5-dichlorophenyl)cyclopropane-1-carboxamide
• SMILES: Cc1cc(F)ccc1NNC(=O)c1cc(NC(=O)C2C(c3cc(Cl)cc(Cl)c3)C2(Cl)Cl)ccc1Cl
• InChI: InChI=1S/C24H17Cl5FN3O2/c1-11-6-15(30)2-5-19(11)32-33-22(34)17-10-16(3-4-18(17)27)31-23(35)21-20(24(21,28)29)12-7-13(25)9-14(26)8-12/h2-10,20-21,32H,1H3,(H,31,35)(H,33,34)
• InChIKey: UNNXDGAVXIXIKK-UHFFFAOYSA-N
• XLogP: 7.38
• TPSA: 70.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.68
LogP ≤ 5	7.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,2-dichloro-N-[4-chloro-3-[(4-fluoro-2-methylanilino)carbamoyl]phenyl]-3-(3,5-dichlorophenyl)cyclopropane-1-carboxamide?

The IUPAC name of 2,2-dichloro-N-[4-chloro-3-[(4-fluoro-2-methylanilino)carbamoyl]phenyl]-3-(3,5-dichlorophenyl)cyclopropane-1-carboxamide (CID 134418019) is 2,2-dichloro-N-[4-chloro-3-[(4-fluoro-2-methylanilino)carbamoyl]phenyl]-3-(3,5-dichlorophenyl)cyclopropane-1-carboxamide.

What is the SMILES notation for 2,2-dichloro-N-[4-chloro-3-[(4-fluoro-2-methylanilino)carbamoyl]phenyl]-3-(3,5-dichlorophenyl)cyclopropane-1-carboxamide?

The canonical SMILES for 2,2-dichloro-N-[4-chloro-3-[(4-fluoro-2-methylanilino)carbamoyl]phenyl]-3-(3,5-dichlorophenyl)cyclopropane-1-carboxamide is Cc1cc(F)ccc1NNC(=O)c1cc(NC(=O)C2C(c3cc(Cl)cc(Cl)c3)C2(Cl)Cl)ccc1Cl.

What is the InChIKey of 2,2-dichloro-N-[4-chloro-3-[(4-fluoro-2-methylanilino)carbamoyl]phenyl]-3-(3,5-dichlorophenyl)cyclopropane-1-carboxamide?

The InChIKey is UNNXDGAVXIXIKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17Cl5FN3O2/c1-11-6-15(30)2-5-19(11)32-33-22(34)17-10-16(3-4-18(17)27)31-23(35)21-20(24(21,28)29)12-7-13(25)9-14(26)8-12/h2-10,20-21,32H,1H3,(H,31,35)(H,33,34).

What are the key properties of 2,2-dichloro-N-[4-chloro-3-[(4-fluoro-2-methylanilino)carbamoyl]phenyl]-3-(3,5-dichlorophenyl)cyclopropane-1-carboxamide?

2,2-dichloro-N-[4-chloro-3-[(4-fluoro-2-methylanilino)carbamoyl]phenyl]-3-(3,5-dichlorophenyl)cyclopropane-1-carboxamide has a molecular weight of 575.68 g/mol, XLogP of 7.38, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-dichloro-N-[4-chloro-3-[(4-fluoro-2-methylanilino)carbamoyl]phenyl]-3-(3,5-dichlorophenyl)cyclopropane-1-carboxamide is sourced from PubChem (CID 134418019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).