N-[5-(7-chloro-3'-hydroxyspiro[3,4-dihydro-2H-1-benzazepine-5,1'-cyclobutane]-1-carbonyl)-2-pyridinyl]-2-(trifluoromethyl)benzamide

C27H23ClF3N3O3 — CID 170250317

About N-[5-(7-chloro-3'-hydroxyspiro[3,4-dihydro-2H-1-benzazepine-5,1'-cyclobutane]-1-carbonyl)-2-pyridinyl]-2-(trifluoromethyl)benzamide

N-[5-(7-chloro-3'-hydroxyspiro[3,4-dihydro-2H-1-benzazepine-5,1'-cyclobutane]-1-carbonyl)-2-pyridinyl]-2-(trifluoromethyl)benzamide (PubChem CID 170250317) has the molecular formula C27H23ClF3N3O3 and a molecular weight of 529.95 g/mol. Its IUPAC name is N-[5-(7-chloro-3'-hydroxyspiro[3,4-dihydro-2H-1-benzazepine-5,1'-cyclobutane]-1-carbonyl)-2-pyridinyl]-2-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[5-(7-chloro-3'-hydroxyspiro[3,4-dihydro-2H-1-benzazepine-5,1'-cyclobutane]-1-carbonyl)-2-pyridinyl]-2-(trifluoromethyl)benzamide
• PubChem CID: 170250317
• Molecular Formula: C27H23ClF3N3O3
• Molecular Weight: 529.95 g/mol
• Exact Mass: 529.14
• IUPAC Name: N-[5-(7-chloro-3'-hydroxyspiro[3,4-dihydro-2H-1-benzazepine-5,1'-cyclobutane]-1-carbonyl)-2-pyridinyl]-2-(trifluoromethyl)benzamide
• SMILES: O=C(Nc1ccc(C(=O)N2CCCC3(CC(O)C3)c3cc(Cl)ccc32)cn1)c1ccccc1C(F)(F)F
• InChI: InChI=1S/C27H23ClF3N3O3/c28-17-7-8-22-21(12-17)26(13-18(35)14-26)10-3-11-34(22)25(37)16-6-9-23(32-15-16)33-24(36)19-4-1-2-5-20(19)27(29,30)31/h1-2,4-9,12,15,18,35H,3,10-11,13-14H2,(H,32,33,36)
• InChIKey: YITZBPBYWBITKZ-UHFFFAOYSA-N
• XLogP: 5.84
• TPSA: 82.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.95
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[5-(7-chloro-3'-hydroxyspiro[3,4-dihydro-2H-1-benzazepine-5,1'-cyclobutane]-1-carbonyl)-2-pyridinyl]-2-(trifluoromethyl)benzamide?

The IUPAC name of N-[5-(7-chloro-3'-hydroxyspiro[3,4-dihydro-2H-1-benzazepine-5,1'-cyclobutane]-1-carbonyl)-2-pyridinyl]-2-(trifluoromethyl)benzamide (CID 170250317) is N-[5-(7-chloro-3'-hydroxyspiro[3,4-dihydro-2H-1-benzazepine-5,1'-cyclobutane]-1-carbonyl)-2-pyridinyl]-2-(trifluoromethyl)benzamide.

What is the SMILES notation for N-[5-(7-chloro-3'-hydroxyspiro[3,4-dihydro-2H-1-benzazepine-5,1'-cyclobutane]-1-carbonyl)-2-pyridinyl]-2-(trifluoromethyl)benzamide?

The canonical SMILES for N-[5-(7-chloro-3'-hydroxyspiro[3,4-dihydro-2H-1-benzazepine-5,1'-cyclobutane]-1-carbonyl)-2-pyridinyl]-2-(trifluoromethyl)benzamide is O=C(Nc1ccc(C(=O)N2CCCC3(CC(O)C3)c3cc(Cl)ccc32)cn1)c1ccccc1C(F)(F)F.

What is the InChIKey of N-[5-(7-chloro-3'-hydroxyspiro[3,4-dihydro-2H-1-benzazepine-5,1'-cyclobutane]-1-carbonyl)-2-pyridinyl]-2-(trifluoromethyl)benzamide?

The InChIKey is YITZBPBYWBITKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClF3N3O3/c28-17-7-8-22-21(12-17)26(13-18(35)14-26)10-3-11-34(22)25(37)16-6-9-23(32-15-16)33-24(36)19-4-1-2-5-20(19)27(29,30)31/h1-2,4-9,12,15,18,35H,3,10-11,13-14H2,(H,32,33,36).

What are the key properties of N-[5-(7-chloro-3'-hydroxyspiro[3,4-dihydro-2H-1-benzazepine-5,1'-cyclobutane]-1-carbonyl)-2-pyridinyl]-2-(trifluoromethyl)benzamide?

N-[5-(7-chloro-3'-hydroxyspiro[3,4-dihydro-2H-1-benzazepine-5,1'-cyclobutane]-1-carbonyl)-2-pyridinyl]-2-(trifluoromethyl)benzamide has a molecular weight of 529.95 g/mol, XLogP of 5.84, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-(7-chloro-3'-hydroxyspiro[3,4-dihydro-2H-1-benzazepine-5,1'-cyclobutane]-1-carbonyl)-2-pyridinyl]-2-(trifluoromethyl)benzamide is sourced from PubChem (CID 170250317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).