2,2-dichloro-N-[4-chloro-3-[[methyl-[4-(trifluoromethyl)-2-pyridinyl]amino]carbamoyl]phenyl]-3-(3,5-dichlorophenyl)cyclopropane-1-carboxamide

C24H16Cl5F3N4O2 — CID 134418389

About 2,2-dichloro-N-[4-chloro-3-[[methyl-[4-(trifluoromethyl)-2-pyridinyl]amino]carbamoyl]phenyl]-3-(3,5-dichlorophenyl)cyclopropane-1-carboxamide

2,2-dichloro-N-[4-chloro-3-[[methyl-[4-(trifluoromethyl)-2-pyridinyl]amino]carbamoyl]phenyl]-3-(3,5-dichlorophenyl)cyclopropane-1-carboxamide (PubChem CID 134418389) has the molecular formula C24H16Cl5F3N4O2 and a molecular weight of 626.68 g/mol. Its IUPAC name is 2,2-dichloro-N-[4-chloro-3-[[methyl-[4-(trifluoromethyl)-2-pyridinyl]amino]carbamoyl]phenyl]-3-(3,5-dichlorophenyl)cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: 2,2-dichloro-N-[4-chloro-3-[[methyl-[4-(trifluoromethyl)-2-pyridinyl]amino]carbamoyl]phenyl]-3-(3,5-dichlorophenyl)cyclopropane-1-carboxamide
• PubChem CID: 134418389
• Molecular Formula: C24H16Cl5F3N4O2
• Molecular Weight: 626.68 g/mol
• Exact Mass: 623.97
• IUPAC Name: 2,2-dichloro-N-[4-chloro-3-[[methyl-[4-(trifluoromethyl)-2-pyridinyl]amino]carbamoyl]phenyl]-3-(3,5-dichlorophenyl)cyclopropane-1-carboxamide
• SMILES: CN(NC(=O)c1cc(NC(=O)C2C(c3cc(Cl)cc(Cl)c3)C2(Cl)Cl)ccc1Cl)c1cc(C(F)(F)F)ccn1
• InChI: InChI=1S/C24H16Cl5F3N4O2/c1-36(18-8-12(4-5-33-18)24(30,31)32)35-21(37)16-10-15(2-3-17(16)27)34-22(38)20-19(23(20,28)29)11-6-13(25)9-14(26)7-11/h2-10,19-20H,1H3,(H,34,38)(H,35,37)
• InChIKey: VBQHCDUADFJTEA-UHFFFAOYSA-N
• XLogP: 7.37
• TPSA: 74.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.68
LogP ≤ 5	7.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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-[[methyl-[4-(trifluoromethyl)-2-pyridinyl]amino]carbamoyl]phenyl]-3-(3,5-dichlorophenyl)cyclopropane-1-carboxamide?

The IUPAC name of 2,2-dichloro-N-[4-chloro-3-[[methyl-[4-(trifluoromethyl)-2-pyridinyl]amino]carbamoyl]phenyl]-3-(3,5-dichlorophenyl)cyclopropane-1-carboxamide (CID 134418389) is 2,2-dichloro-N-[4-chloro-3-[[methyl-[4-(trifluoromethyl)-2-pyridinyl]amino]carbamoyl]phenyl]-3-(3,5-dichlorophenyl)cyclopropane-1-carboxamide.

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

The canonical SMILES for 2,2-dichloro-N-[4-chloro-3-[[methyl-[4-(trifluoromethyl)-2-pyridinyl]amino]carbamoyl]phenyl]-3-(3,5-dichlorophenyl)cyclopropane-1-carboxamide is CN(NC(=O)c1cc(NC(=O)C2C(c3cc(Cl)cc(Cl)c3)C2(Cl)Cl)ccc1Cl)c1cc(C(F)(F)F)ccn1.

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

The InChIKey is VBQHCDUADFJTEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16Cl5F3N4O2/c1-36(18-8-12(4-5-33-18)24(30,31)32)35-21(37)16-10-15(2-3-17(16)27)34-22(38)20-19(23(20,28)29)11-6-13(25)9-14(26)7-11/h2-10,19-20H,1H3,(H,34,38)(H,35,37).

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

2,2-dichloro-N-[4-chloro-3-[[methyl-[4-(trifluoromethyl)-2-pyridinyl]amino]carbamoyl]phenyl]-3-(3,5-dichlorophenyl)cyclopropane-1-carboxamide has a molecular weight of 626.68 g/mol, XLogP of 7.37, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-dichloro-N-[4-chloro-3-[[methyl-[4-(trifluoromethyl)-2-pyridinyl]amino]carbamoyl]phenyl]-3-(3,5-dichlorophenyl)cyclopropane-1-carboxamide is sourced from PubChem (CID 134418389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).