2-chloro-N-[4-[(2-cyclopropylacetyl)amino]phenyl]-5-[[(1S,3S)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]benzamide

C28H22Cl5N3O3 — CID 122617716

About 2-chloro-N-[4-[(2-cyclopropylacetyl)amino]phenyl]-5-[[(1S,3S)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]benzamide

2-chloro-N-[4-[(2-cyclopropylacetyl)amino]phenyl]-5-[[(1S,3S)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]benzamide (PubChem CID 122617716) has the molecular formula C28H22Cl5N3O3 and a molecular weight of 625.77 g/mol. Its IUPAC name is 2-chloro-N-[4-[(2-cyclopropylacetyl)amino]phenyl]-5-[[(1S,3S)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]benzamide.

Molecular Properties

• Compound Name: 2-chloro-N-[4-[(2-cyclopropylacetyl)amino]phenyl]-5-[[(1S,3S)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]benzamide
• PubChem CID: 122617716
• Molecular Formula: C28H22Cl5N3O3
• Molecular Weight: 625.77 g/mol
• Exact Mass: 623.01
• IUPAC Name: 2-chloro-N-[4-[(2-cyclopropylacetyl)amino]phenyl]-5-[[(1S,3S)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]benzamide
• SMILES: O=C(CC1CC1)Nc1ccc(NC(=O)c2cc(NC(=O)[C@@H]3[C@@H](c4cc(Cl)cc(Cl)c4)C3(Cl)Cl)ccc2Cl)cc1
• InChI: InChI=1S/C28H22Cl5N3O3/c29-16-10-15(11-17(30)12-16)24-25(28(24,32)33)27(39)36-20-7-8-22(31)21(13-20)26(38)35-19-5-3-18(4-6-19)34-23(37)9-14-1-2-14/h3-8,10-14,24-25H,1-2,9H2,(H,34,37)(H,35,38)(H,36,39)/t24-,25+/m1/s1
• InChIKey: LZQHQHOQGGXEMP-RPBOFIJWSA-N
• XLogP: 8.16
• TPSA: 87.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.77
LogP ≤ 5	8.16
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 2-chloro-N-[4-[(2-cyclopropylacetyl)amino]phenyl]-5-[[(1S,3S)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]benzamide?

The IUPAC name of 2-chloro-N-[4-[(2-cyclopropylacetyl)amino]phenyl]-5-[[(1S,3S)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]benzamide (CID 122617716) is 2-chloro-N-[4-[(2-cyclopropylacetyl)amino]phenyl]-5-[[(1S,3S)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]benzamide.

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

The canonical SMILES for 2-chloro-N-[4-[(2-cyclopropylacetyl)amino]phenyl]-5-[[(1S,3S)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]benzamide is O=C(CC1CC1)Nc1ccc(NC(=O)c2cc(NC(=O)[C@@H]3[C@@H](c4cc(Cl)cc(Cl)c4)C3(Cl)Cl)ccc2Cl)cc1.

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

The InChIKey is LZQHQHOQGGXEMP-RPBOFIJWSA-N. The full InChI is InChI=1S/C28H22Cl5N3O3/c29-16-10-15(11-17(30)12-16)24-25(28(24,32)33)27(39)36-20-7-8-22(31)21(13-20)26(38)35-19-5-3-18(4-6-19)34-23(37)9-14-1-2-14/h3-8,10-14,24-25H,1-2,9H2,(H,34,37)(H,35,38)(H,36,39)/t24-,25+/m1/s1.

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

2-chloro-N-[4-[(2-cyclopropylacetyl)amino]phenyl]-5-[[(1S,3S)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]benzamide has a molecular weight of 625.77 g/mol, XLogP of 8.16, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-[4-[(2-cyclopropylacetyl)amino]phenyl]-5-[[(1S,3S)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]benzamide is sourced from PubChem (CID 122617716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).