2-chloro-N-[2-[1-[3-(4-chlorophenyl)prop-2-enyl]piperidin-4-yl]-6-fluoro-5-(trifluoromethyl)-3-pyridinyl]pyridine-4-carboxamide

C26H22Cl2F4N4O — CID 123229624

About 2-chloro-N-[2-[1-[3-(4-chlorophenyl)prop-2-enyl]piperidin-4-yl]-6-fluoro-5-(trifluoromethyl)-3-pyridinyl]pyridine-4-carboxamide

2-chloro-N-[2-[1-[3-(4-chlorophenyl)prop-2-enyl]piperidin-4-yl]-6-fluoro-5-(trifluoromethyl)-3-pyridinyl]pyridine-4-carboxamide (PubChem CID 123229624) has the molecular formula C26H22Cl2F4N4O and a molecular weight of 553.39 g/mol. Its IUPAC name is 2-chloro-N-[2-[1-[3-(4-chlorophenyl)prop-2-enyl]piperidin-4-yl]-6-fluoro-5-(trifluoromethyl)-3-pyridinyl]pyridine-4-carboxamide.

Molecular Properties

• Compound Name: 2-chloro-N-[2-[1-[3-(4-chlorophenyl)prop-2-enyl]piperidin-4-yl]-6-fluoro-5-(trifluoromethyl)-3-pyridinyl]pyridine-4-carboxamide
• PubChem CID: 123229624
• Molecular Formula: C26H22Cl2F4N4O
• Molecular Weight: 553.39 g/mol
• Exact Mass: 552.11
• IUPAC Name: 2-chloro-N-[2-[1-[3-(4-chlorophenyl)prop-2-enyl]piperidin-4-yl]-6-fluoro-5-(trifluoromethyl)-3-pyridinyl]pyridine-4-carboxamide
• SMILES: O=C(Nc1cc(C(F)(F)F)c(F)nc1C1CCN(CC=Cc2ccc(Cl)cc2)CC1)c1ccnc(Cl)c1
• InChI: InChI=1S/C26H22Cl2F4N4O/c27-19-5-3-16(4-6-19)2-1-11-36-12-8-17(9-13-36)23-21(15-20(24(29)35-23)26(30,31)32)34-25(37)18-7-10-33-22(28)14-18/h1-7,10,14-15,17H,8-9,11-13H2,(H,34,37)
• InChIKey: CQYJYCBSBZGCGI-UHFFFAOYSA-N
• XLogP: 7.09
• TPSA: 58.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.39
LogP ≤ 5	7.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-[1-[3-(4-chlorophenyl)prop-2-enyl]piperidin-4-yl]-6-fluoro-5-(trifluoromethyl)-3-pyridinyl]pyridine-4-carboxamide?

The IUPAC name of 2-chloro-N-[2-[1-[3-(4-chlorophenyl)prop-2-enyl]piperidin-4-yl]-6-fluoro-5-(trifluoromethyl)-3-pyridinyl]pyridine-4-carboxamide (CID 123229624) is 2-chloro-N-[2-[1-[3-(4-chlorophenyl)prop-2-enyl]piperidin-4-yl]-6-fluoro-5-(trifluoromethyl)-3-pyridinyl]pyridine-4-carboxamide.

What is the SMILES notation for 2-chloro-N-[2-[1-[3-(4-chlorophenyl)prop-2-enyl]piperidin-4-yl]-6-fluoro-5-(trifluoromethyl)-3-pyridinyl]pyridine-4-carboxamide?

The canonical SMILES for 2-chloro-N-[2-[1-[3-(4-chlorophenyl)prop-2-enyl]piperidin-4-yl]-6-fluoro-5-(trifluoromethyl)-3-pyridinyl]pyridine-4-carboxamide is O=C(Nc1cc(C(F)(F)F)c(F)nc1C1CCN(CC=Cc2ccc(Cl)cc2)CC1)c1ccnc(Cl)c1.

What is the InChIKey of 2-chloro-N-[2-[1-[3-(4-chlorophenyl)prop-2-enyl]piperidin-4-yl]-6-fluoro-5-(trifluoromethyl)-3-pyridinyl]pyridine-4-carboxamide?

The InChIKey is CQYJYCBSBZGCGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22Cl2F4N4O/c27-19-5-3-16(4-6-19)2-1-11-36-12-8-17(9-13-36)23-21(15-20(24(29)35-23)26(30,31)32)34-25(37)18-7-10-33-22(28)14-18/h1-7,10,14-15,17H,8-9,11-13H2,(H,34,37).

What are the key properties of 2-chloro-N-[2-[1-[3-(4-chlorophenyl)prop-2-enyl]piperidin-4-yl]-6-fluoro-5-(trifluoromethyl)-3-pyridinyl]pyridine-4-carboxamide?

2-chloro-N-[2-[1-[3-(4-chlorophenyl)prop-2-enyl]piperidin-4-yl]-6-fluoro-5-(trifluoromethyl)-3-pyridinyl]pyridine-4-carboxamide has a molecular weight of 553.39 g/mol, XLogP of 7.09, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-[2-[1-[3-(4-chlorophenyl)prop-2-enyl]piperidin-4-yl]-6-fluoro-5-(trifluoromethyl)-3-pyridinyl]pyridine-4-carboxamide is sourced from PubChem (CID 123229624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).