2-chloro-N-[2-[1-[2-[3-(5-chloropyrimidin-2-yl)prop-1-enyl]penta-2,4-dienyl]-1-oxidopiperidin-1-ium-4-yl]-4-(trifluoromethyl)phenyl]pyridine-4-carboxamide

C30H28Cl2F3N5O2 — CID 123925392

About 2-chloro-N-[2-[1-[2-[3-(5-chloropyrimidin-2-yl)prop-1-enyl]penta-2,4-dienyl]-1-oxidopiperidin-1-ium-4-yl]-4-(trifluoromethyl)phenyl]pyridine-4-carboxamide

2-chloro-N-[2-[1-[2-[3-(5-chloropyrimidin-2-yl)prop-1-enyl]penta-2,4-dienyl]-1-oxidopiperidin-1-ium-4-yl]-4-(trifluoromethyl)phenyl]pyridine-4-carboxamide (PubChem CID 123925392) has the molecular formula C30H28Cl2F3N5O2 and a molecular weight of 618.49 g/mol. Its IUPAC name is 2-chloro-N-[2-[1-[2-[3-(5-chloropyrimidin-2-yl)prop-1-enyl]penta-2,4-dienyl]-1-oxidopiperidin-1-ium-4-yl]-4-(trifluoromethyl)phenyl]pyridine-4-carboxamide.

Molecular Properties

• Compound Name: 2-chloro-N-[2-[1-[2-[3-(5-chloropyrimidin-2-yl)prop-1-enyl]penta-2,4-dienyl]-1-oxidopiperidin-1-ium-4-yl]-4-(trifluoromethyl)phenyl]pyridine-4-carboxamide
• PubChem CID: 123925392
• Molecular Formula: C30H28Cl2F3N5O2
• Molecular Weight: 618.49 g/mol
• Exact Mass: 617.16
• IUPAC Name: 2-chloro-N-[2-[1-[2-[3-(5-chloropyrimidin-2-yl)prop-1-enyl]penta-2,4-dienyl]-1-oxidopiperidin-1-ium-4-yl]-4-(trifluoromethyl)phenyl]pyridine-4-carboxamide
• SMILES: C=CC=C(C=CCc1ncc(Cl)cn1)C[N+]1([O-])CCC(c2cc(C(F)(F)F)ccc2NC(=O)c2ccnc(Cl)c2)CC1
• InChI: InChI=1S/C30H28Cl2F3N5O2/c1-2-4-20(5-3-6-28-37-17-24(31)18-38-28)19-40(42)13-10-21(11-14-40)25-16-23(30(33,34)35)7-8-26(25)39-29(41)22-9-12-36-27(32)15-22/h2-5,7-9,12,15-18,21H,1,6,10-11,13-14,19H2,(H,39,41)
• InChIKey: ZKVBDCKLGWCVPS-UHFFFAOYSA-N
• XLogP: 7.55
• TPSA: 90.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.49
LogP ≤ 5	7.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-[1-[2-[3-(5-chloropyrimidin-2-yl)prop-1-enyl]penta-2,4-dienyl]-1-oxidopiperidin-1-ium-4-yl]-4-(trifluoromethyl)phenyl]pyridine-4-carboxamide?

The IUPAC name of 2-chloro-N-[2-[1-[2-[3-(5-chloropyrimidin-2-yl)prop-1-enyl]penta-2,4-dienyl]-1-oxidopiperidin-1-ium-4-yl]-4-(trifluoromethyl)phenyl]pyridine-4-carboxamide (CID 123925392) is 2-chloro-N-[2-[1-[2-[3-(5-chloropyrimidin-2-yl)prop-1-enyl]penta-2,4-dienyl]-1-oxidopiperidin-1-ium-4-yl]-4-(trifluoromethyl)phenyl]pyridine-4-carboxamide.

What is the SMILES notation for 2-chloro-N-[2-[1-[2-[3-(5-chloropyrimidin-2-yl)prop-1-enyl]penta-2,4-dienyl]-1-oxidopiperidin-1-ium-4-yl]-4-(trifluoromethyl)phenyl]pyridine-4-carboxamide?

The canonical SMILES for 2-chloro-N-[2-[1-[2-[3-(5-chloropyrimidin-2-yl)prop-1-enyl]penta-2,4-dienyl]-1-oxidopiperidin-1-ium-4-yl]-4-(trifluoromethyl)phenyl]pyridine-4-carboxamide is C=CC=C(C=CCc1ncc(Cl)cn1)C[N+]1([O-])CCC(c2cc(C(F)(F)F)ccc2NC(=O)c2ccnc(Cl)c2)CC1.

What is the InChIKey of 2-chloro-N-[2-[1-[2-[3-(5-chloropyrimidin-2-yl)prop-1-enyl]penta-2,4-dienyl]-1-oxidopiperidin-1-ium-4-yl]-4-(trifluoromethyl)phenyl]pyridine-4-carboxamide?

The InChIKey is ZKVBDCKLGWCVPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28Cl2F3N5O2/c1-2-4-20(5-3-6-28-37-17-24(31)18-38-28)19-40(42)13-10-21(11-14-40)25-16-23(30(33,34)35)7-8-26(25)39-29(41)22-9-12-36-27(32)15-22/h2-5,7-9,12,15-18,21H,1,6,10-11,13-14,19H2,(H,39,41).

What are the key properties of 2-chloro-N-[2-[1-[2-[3-(5-chloropyrimidin-2-yl)prop-1-enyl]penta-2,4-dienyl]-1-oxidopiperidin-1-ium-4-yl]-4-(trifluoromethyl)phenyl]pyridine-4-carboxamide?

2-chloro-N-[2-[1-[2-[3-(5-chloropyrimidin-2-yl)prop-1-enyl]penta-2,4-dienyl]-1-oxidopiperidin-1-ium-4-yl]-4-(trifluoromethyl)phenyl]pyridine-4-carboxamide has a molecular weight of 618.49 g/mol, XLogP of 7.55, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-[2-[1-[2-[3-(5-chloropyrimidin-2-yl)prop-1-enyl]penta-2,4-dienyl]-1-oxidopiperidin-1-ium-4-yl]-4-(trifluoromethyl)phenyl]pyridine-4-carboxamide is sourced from PubChem (CID 123925392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).