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

C22H15Cl5N4O2 — CID 134418395

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

2,2-dichloro-N-[4-chloro-3-[(pyridin-2-ylamino)carbamoyl]phenyl]-3-(3,5-dichlorophenyl)cyclopropane-1-carboxamide (PubChem CID 134418395) has the molecular formula C22H15Cl5N4O2 and a molecular weight of 544.65 g/mol. Its IUPAC name is 2,2-dichloro-N-[4-chloro-3-[(pyridin-2-ylamino)carbamoyl]phenyl]-3-(3,5-dichlorophenyl)cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: 2,2-dichloro-N-[4-chloro-3-[(pyridin-2-ylamino)carbamoyl]phenyl]-3-(3,5-dichlorophenyl)cyclopropane-1-carboxamide
• PubChem CID: 134418395
• Molecular Formula: C22H15Cl5N4O2
• Molecular Weight: 544.65 g/mol
• Exact Mass: 541.96
• IUPAC Name: 2,2-dichloro-N-[4-chloro-3-[(pyridin-2-ylamino)carbamoyl]phenyl]-3-(3,5-dichlorophenyl)cyclopropane-1-carboxamide
• SMILES: O=C(NNc1ccccn1)c1cc(NC(=O)C2C(c3cc(Cl)cc(Cl)c3)C2(Cl)Cl)ccc1Cl
• InChI: InChI=1S/C22H15Cl5N4O2/c23-12-7-11(8-13(24)9-12)18-19(22(18,26)27)21(33)29-14-4-5-16(25)15(10-14)20(32)31-30-17-3-1-2-6-28-17/h1-10,18-19H,(H,28,30)(H,29,33)(H,31,32)
• InChIKey: DUHMKPZFJUHHGC-UHFFFAOYSA-N
• XLogP: 6.32
• TPSA: 83.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.65
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	3
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-[(pyridin-2-ylamino)carbamoyl]phenyl]-3-(3,5-dichlorophenyl)cyclopropane-1-carboxamide?

The IUPAC name of 2,2-dichloro-N-[4-chloro-3-[(pyridin-2-ylamino)carbamoyl]phenyl]-3-(3,5-dichlorophenyl)cyclopropane-1-carboxamide (CID 134418395) is 2,2-dichloro-N-[4-chloro-3-[(pyridin-2-ylamino)carbamoyl]phenyl]-3-(3,5-dichlorophenyl)cyclopropane-1-carboxamide.

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

The canonical SMILES for 2,2-dichloro-N-[4-chloro-3-[(pyridin-2-ylamino)carbamoyl]phenyl]-3-(3,5-dichlorophenyl)cyclopropane-1-carboxamide is O=C(NNc1ccccn1)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-[(pyridin-2-ylamino)carbamoyl]phenyl]-3-(3,5-dichlorophenyl)cyclopropane-1-carboxamide?

The InChIKey is DUHMKPZFJUHHGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15Cl5N4O2/c23-12-7-11(8-13(24)9-12)18-19(22(18,26)27)21(33)29-14-4-5-16(25)15(10-14)20(32)31-30-17-3-1-2-6-28-17/h1-10,18-19H,(H,28,30)(H,29,33)(H,31,32).

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

2,2-dichloro-N-[4-chloro-3-[(pyridin-2-ylamino)carbamoyl]phenyl]-3-(3,5-dichlorophenyl)cyclopropane-1-carboxamide has a molecular weight of 544.65 g/mol, XLogP of 6.32, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-dichloro-N-[4-chloro-3-[(pyridin-2-ylamino)carbamoyl]phenyl]-3-(3,5-dichlorophenyl)cyclopropane-1-carboxamide is sourced from PubChem (CID 134418395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).