4-[4-chloro-3-(trifluoromethyl)phenyl]-1-[3-(7-methoxy-6H-[1]benzoxepino[2,3-b]pyridin-5-ylidene)propyl]piperidin-4-ol

C29H28ClF3N2O3 — CID 66759319

About 4-[4-chloro-3-(trifluoromethyl)phenyl]-1-[3-(7-methoxy-6H-[1]benzoxepino[2,3-b]pyridin-5-ylidene)propyl]piperidin-4-ol

4-[4-chloro-3-(trifluoromethyl)phenyl]-1-[3-(7-methoxy-6H-[1]benzoxepino[2,3-b]pyridin-5-ylidene)propyl]piperidin-4-ol (PubChem CID 66759319) has the molecular formula C29H28ClF3N2O3 and a molecular weight of 545.00 g/mol. Its IUPAC name is 4-[4-chloro-3-(trifluoromethyl)phenyl]-1-[3-(7-methoxy-6H-[1]benzoxepino[2,3-b]pyridin-5-ylidene)propyl]piperidin-4-ol.

Molecular Properties

• Compound Name: 4-[4-chloro-3-(trifluoromethyl)phenyl]-1-[3-(7-methoxy-6H-[1]benzoxepino[2,3-b]pyridin-5-ylidene)propyl]piperidin-4-ol
• PubChem CID: 66759319
• Molecular Formula: C29H28ClF3N2O3
• Molecular Weight: 545.00 g/mol
• Exact Mass: 544.17
• IUPAC Name: 4-[4-chloro-3-(trifluoromethyl)phenyl]-1-[3-(7-methoxy-6H-[1]benzoxepino[2,3-b]pyridin-5-ylidene)propyl]piperidin-4-ol
• SMILES: COc1cccc2c1CC(=CCCN1CCC(O)(c3ccc(Cl)c(C(F)(F)F)c3)CC1)c1cccnc1O2
• InChI: InChI=1S/C29H28ClF3N2O3/c1-37-25-7-2-8-26-22(25)17-19(21-6-3-13-34-27(21)38-26)5-4-14-35-15-11-28(36,12-16-35)20-9-10-24(30)23(18-20)29(31,32)33/h2-3,5-10,13,18,36H,4,11-12,14-17H2,1H3
• InChIKey: LROJAKDIXYSPBD-UHFFFAOYSA-N
• XLogP: 6.87
• TPSA: 54.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.00
LogP ≤ 5	6.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[4-chloro-3-(trifluoromethyl)phenyl]-1-[3-(7-methoxy-6H-[1]benzoxepino[2,3-b]pyridin-5-ylidene)propyl]piperidin-4-ol?

The IUPAC name of 4-[4-chloro-3-(trifluoromethyl)phenyl]-1-[3-(7-methoxy-6H-[1]benzoxepino[2,3-b]pyridin-5-ylidene)propyl]piperidin-4-ol (CID 66759319) is 4-[4-chloro-3-(trifluoromethyl)phenyl]-1-[3-(7-methoxy-6H-[1]benzoxepino[2,3-b]pyridin-5-ylidene)propyl]piperidin-4-ol.

What is the SMILES notation for 4-[4-chloro-3-(trifluoromethyl)phenyl]-1-[3-(7-methoxy-6H-[1]benzoxepino[2,3-b]pyridin-5-ylidene)propyl]piperidin-4-ol?

The canonical SMILES for 4-[4-chloro-3-(trifluoromethyl)phenyl]-1-[3-(7-methoxy-6H-[1]benzoxepino[2,3-b]pyridin-5-ylidene)propyl]piperidin-4-ol is COc1cccc2c1CC(=CCCN1CCC(O)(c3ccc(Cl)c(C(F)(F)F)c3)CC1)c1cccnc1O2.

What is the InChIKey of 4-[4-chloro-3-(trifluoromethyl)phenyl]-1-[3-(7-methoxy-6H-[1]benzoxepino[2,3-b]pyridin-5-ylidene)propyl]piperidin-4-ol?

The InChIKey is LROJAKDIXYSPBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28ClF3N2O3/c1-37-25-7-2-8-26-22(25)17-19(21-6-3-13-34-27(21)38-26)5-4-14-35-15-11-28(36,12-16-35)20-9-10-24(30)23(18-20)29(31,32)33/h2-3,5-10,13,18,36H,4,11-12,14-17H2,1H3.

What are the key properties of 4-[4-chloro-3-(trifluoromethyl)phenyl]-1-[3-(7-methoxy-6H-[1]benzoxepino[2,3-b]pyridin-5-ylidene)propyl]piperidin-4-ol?

4-[4-chloro-3-(trifluoromethyl)phenyl]-1-[3-(7-methoxy-6H-[1]benzoxepino[2,3-b]pyridin-5-ylidene)propyl]piperidin-4-ol has a molecular weight of 545.00 g/mol, XLogP of 6.87, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-chloro-3-(trifluoromethyl)phenyl]-1-[3-(7-methoxy-6H-[1]benzoxepino[2,3-b]pyridin-5-ylidene)propyl]piperidin-4-ol is sourced from PubChem (CID 66759319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).