N-[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]azocane-1-carboxamide

C28H28ClF4N3O — CID 66934457

About N-[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]azocane-1-carboxamide

N-[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]azocane-1-carboxamide (PubChem CID 66934457) has the molecular formula C28H28ClF4N3O and a molecular weight of 534.00 g/mol. Its IUPAC name is N-[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]azocane-1-carboxamide.

Molecular Properties

• Compound Name: N-[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]azocane-1-carboxamide
• PubChem CID: 66934457
• Molecular Formula: C28H28ClF4N3O
• Molecular Weight: 534.00 g/mol
• Exact Mass: 533.19
• IUPAC Name: N-[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]azocane-1-carboxamide
• SMILES: O=C(NC(Cc1ccccc1)(c1cc(F)cc(C(F)(F)F)c1)c1ccc(Cl)cn1)N1CCCCCCC1
• InChI: InChI=1S/C28H28ClF4N3O/c29-23-11-12-25(34-19-23)27(18-20-9-5-4-6-10-20,21-15-22(28(31,32)33)17-24(30)16-21)35-26(37)36-13-7-2-1-3-8-14-36/h4-6,9-12,15-17,19H,1-3,7-8,13-14,18H2,(H,35,37)
• InChIKey: GTLSVDPEIUARTD-UHFFFAOYSA-N
• XLogP: 7.35
• TPSA: 45.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.00
LogP ≤ 5	7.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of N-[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]azocane-1-carboxamide?

The IUPAC name of N-[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]azocane-1-carboxamide (CID 66934457) is N-[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]azocane-1-carboxamide.

What is the SMILES notation for N-[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]azocane-1-carboxamide?

The canonical SMILES for N-[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]azocane-1-carboxamide is O=C(NC(Cc1ccccc1)(c1cc(F)cc(C(F)(F)F)c1)c1ccc(Cl)cn1)N1CCCCCCC1.

What is the InChIKey of N-[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]azocane-1-carboxamide?

The InChIKey is GTLSVDPEIUARTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClF4N3O/c29-23-11-12-25(34-19-23)27(18-20-9-5-4-6-10-20,21-15-22(28(31,32)33)17-24(30)16-21)35-26(37)36-13-7-2-1-3-8-14-36/h4-6,9-12,15-17,19H,1-3,7-8,13-14,18H2,(H,35,37).

What are the key properties of N-[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]azocane-1-carboxamide?

N-[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]azocane-1-carboxamide has a molecular weight of 534.00 g/mol, XLogP of 7.35, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]azocane-1-carboxamide is sourced from PubChem (CID 66934457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).