N-[(2S)-1-(aminomethylideneamino)-1-[(5-iodo-2-pyridinyl)imino]propan-2-yl]-3-chloro-5-(trifluoromethyl)benzamide

C17H14ClF3IN5O — CID 139480301

About N-[(2S)-1-(aminomethylideneamino)-1-[(5-iodo-2-pyridinyl)imino]propan-2-yl]-3-chloro-5-(trifluoromethyl)benzamide

N-[(2S)-1-(aminomethylideneamino)-1-[(5-iodo-2-pyridinyl)imino]propan-2-yl]-3-chloro-5-(trifluoromethyl)benzamide (PubChem CID 139480301) has the molecular formula C17H14ClF3IN5O and a molecular weight of 523.68 g/mol. Its IUPAC name is N-[(2S)-1-(aminomethylideneamino)-1-[(5-iodo-2-pyridinyl)imino]propan-2-yl]-3-chloro-5-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[(2S)-1-(aminomethylideneamino)-1-[(5-iodo-2-pyridinyl)imino]propan-2-yl]-3-chloro-5-(trifluoromethyl)benzamide
• PubChem CID: 139480301
• Molecular Formula: C17H14ClF3IN5O
• Molecular Weight: 523.68 g/mol
• Exact Mass: 522.99
• IUPAC Name: N-[(2S)-1-(aminomethylideneamino)-1-[(5-iodo-2-pyridinyl)imino]propan-2-yl]-3-chloro-5-(trifluoromethyl)benzamide
• SMILES: C[C@H](NC(=O)c1cc(Cl)cc(C(F)(F)F)c1)C(=N/c1ccc(I)cn1)/N=C/N
• InChI: InChI=1S/C17H14ClF3IN5O/c1-9(15(25-8-23)27-14-3-2-13(22)7-24-14)26-16(28)10-4-11(17(19,20)21)6-12(18)5-10/h2-9H,1H3,(H,26,28)(H2,23,24,25,27)/t9-/m0/s1
• InChIKey: HXVVTCARXWDACS-VIFPVBQESA-N
• XLogP: 4.19
• TPSA: 92.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.68
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(aminomethylideneamino)-1-[(5-iodo-2-pyridinyl)imino]propan-2-yl]-3-chloro-5-(trifluoromethyl)benzamide?

The IUPAC name of N-[(2S)-1-(aminomethylideneamino)-1-[(5-iodo-2-pyridinyl)imino]propan-2-yl]-3-chloro-5-(trifluoromethyl)benzamide (CID 139480301) is N-[(2S)-1-(aminomethylideneamino)-1-[(5-iodo-2-pyridinyl)imino]propan-2-yl]-3-chloro-5-(trifluoromethyl)benzamide.

What is the SMILES notation for N-[(2S)-1-(aminomethylideneamino)-1-[(5-iodo-2-pyridinyl)imino]propan-2-yl]-3-chloro-5-(trifluoromethyl)benzamide?

The canonical SMILES for N-[(2S)-1-(aminomethylideneamino)-1-[(5-iodo-2-pyridinyl)imino]propan-2-yl]-3-chloro-5-(trifluoromethyl)benzamide is C[C@H](NC(=O)c1cc(Cl)cc(C(F)(F)F)c1)C(=N/c1ccc(I)cn1)/N=C/N.

What is the InChIKey of N-[(2S)-1-(aminomethylideneamino)-1-[(5-iodo-2-pyridinyl)imino]propan-2-yl]-3-chloro-5-(trifluoromethyl)benzamide?

The InChIKey is HXVVTCARXWDACS-VIFPVBQESA-N. The full InChI is InChI=1S/C17H14ClF3IN5O/c1-9(15(25-8-23)27-14-3-2-13(22)7-24-14)26-16(28)10-4-11(17(19,20)21)6-12(18)5-10/h2-9H,1H3,(H,26,28)(H2,23,24,25,27)/t9-/m0/s1.

What are the key properties of N-[(2S)-1-(aminomethylideneamino)-1-[(5-iodo-2-pyridinyl)imino]propan-2-yl]-3-chloro-5-(trifluoromethyl)benzamide?

N-[(2S)-1-(aminomethylideneamino)-1-[(5-iodo-2-pyridinyl)imino]propan-2-yl]-3-chloro-5-(trifluoromethyl)benzamide has a molecular weight of 523.68 g/mol, XLogP of 4.19, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-(aminomethylideneamino)-1-[(5-iodo-2-pyridinyl)imino]propan-2-yl]-3-chloro-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 139480301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).