N-[1-hydroxy-3-pyrrolidin-1-yl-1-[4-[2-[3-(trifluoromethyl)phenoxy]ethoxy]phenyl]propan-2-yl]-6-(4-methoxycyclohexa-1,3-dien-1-yl)-6-oxohexanamide

C35H43F3N2O6 — CID 91523537

About N-[1-hydroxy-3-pyrrolidin-1-yl-1-[4-[2-[3-(trifluoromethyl)phenoxy]ethoxy]phenyl]propan-2-yl]-6-(4-methoxycyclohexa-1,3-dien-1-yl)-6-oxohexanamide

N-[1-hydroxy-3-pyrrolidin-1-yl-1-[4-[2-[3-(trifluoromethyl)phenoxy]ethoxy]phenyl]propan-2-yl]-6-(4-methoxycyclohexa-1,3-dien-1-yl)-6-oxohexanamide (PubChem CID 91523537) has the molecular formula C35H43F3N2O6 and a molecular weight of 644.73 g/mol. Its IUPAC name is N-[1-hydroxy-3-pyrrolidin-1-yl-1-[4-[2-[3-(trifluoromethyl)phenoxy]ethoxy]phenyl]propan-2-yl]-6-(4-methoxycyclohexa-1,3-dien-1-yl)-6-oxohexanamide.

Molecular Properties

• Compound Name: N-[1-hydroxy-3-pyrrolidin-1-yl-1-[4-[2-[3-(trifluoromethyl)phenoxy]ethoxy]phenyl]propan-2-yl]-6-(4-methoxycyclohexa-1,3-dien-1-yl)-6-oxohexanamide
• PubChem CID: 91523537
• Molecular Formula: C35H43F3N2O6
• Molecular Weight: 644.73 g/mol
• Exact Mass: 644.31
• IUPAC Name: N-[1-hydroxy-3-pyrrolidin-1-yl-1-[4-[2-[3-(trifluoromethyl)phenoxy]ethoxy]phenyl]propan-2-yl]-6-(4-methoxycyclohexa-1,3-dien-1-yl)-6-oxohexanamide
• SMILES: COC1=CC=C(C(=O)CCCCC(=O)NC(CN2CCCC2)C(O)c2ccc(OCCOc3cccc(C(F)(F)F)c3)cc2)CC1
• InChI: InChI=1S/C35H43F3N2O6/c1-44-28-15-11-25(12-16-28)32(41)9-2-3-10-33(42)39-31(24-40-19-4-5-20-40)34(43)26-13-17-29(18-14-26)45-21-22-46-30-8-6-7-27(23-30)35(36,37)38/h6-8,11,13-15,17-18,23,31,34,43H,2-5,9-10,12,16,19-22,24H2,1H3,(H,39,42)
• InChIKey: ZYTGZRRLBRJHTH-UHFFFAOYSA-N
• XLogP: 6.16
• TPSA: 97.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.73
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-hydroxy-3-pyrrolidin-1-yl-1-[4-[2-[3-(trifluoromethyl)phenoxy]ethoxy]phenyl]propan-2-yl]-6-(4-methoxycyclohexa-1,3-dien-1-yl)-6-oxohexanamide?

The IUPAC name of N-[1-hydroxy-3-pyrrolidin-1-yl-1-[4-[2-[3-(trifluoromethyl)phenoxy]ethoxy]phenyl]propan-2-yl]-6-(4-methoxycyclohexa-1,3-dien-1-yl)-6-oxohexanamide (CID 91523537) is N-[1-hydroxy-3-pyrrolidin-1-yl-1-[4-[2-[3-(trifluoromethyl)phenoxy]ethoxy]phenyl]propan-2-yl]-6-(4-methoxycyclohexa-1,3-dien-1-yl)-6-oxohexanamide.

What is the SMILES notation for N-[1-hydroxy-3-pyrrolidin-1-yl-1-[4-[2-[3-(trifluoromethyl)phenoxy]ethoxy]phenyl]propan-2-yl]-6-(4-methoxycyclohexa-1,3-dien-1-yl)-6-oxohexanamide?

The canonical SMILES for N-[1-hydroxy-3-pyrrolidin-1-yl-1-[4-[2-[3-(trifluoromethyl)phenoxy]ethoxy]phenyl]propan-2-yl]-6-(4-methoxycyclohexa-1,3-dien-1-yl)-6-oxohexanamide is COC1=CC=C(C(=O)CCCCC(=O)NC(CN2CCCC2)C(O)c2ccc(OCCOc3cccc(C(F)(F)F)c3)cc2)CC1.

What is the InChIKey of N-[1-hydroxy-3-pyrrolidin-1-yl-1-[4-[2-[3-(trifluoromethyl)phenoxy]ethoxy]phenyl]propan-2-yl]-6-(4-methoxycyclohexa-1,3-dien-1-yl)-6-oxohexanamide?

The InChIKey is ZYTGZRRLBRJHTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H43F3N2O6/c1-44-28-15-11-25(12-16-28)32(41)9-2-3-10-33(42)39-31(24-40-19-4-5-20-40)34(43)26-13-17-29(18-14-26)45-21-22-46-30-8-6-7-27(23-30)35(36,37)38/h6-8,11,13-15,17-18,23,31,34,43H,2-5,9-10,12,16,19-22,24H2,1H3,(H,39,42).

What are the key properties of N-[1-hydroxy-3-pyrrolidin-1-yl-1-[4-[2-[3-(trifluoromethyl)phenoxy]ethoxy]phenyl]propan-2-yl]-6-(4-methoxycyclohexa-1,3-dien-1-yl)-6-oxohexanamide?

N-[1-hydroxy-3-pyrrolidin-1-yl-1-[4-[2-[3-(trifluoromethyl)phenoxy]ethoxy]phenyl]propan-2-yl]-6-(4-methoxycyclohexa-1,3-dien-1-yl)-6-oxohexanamide has a molecular weight of 644.73 g/mol, XLogP of 6.16, 17 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-hydroxy-3-pyrrolidin-1-yl-1-[4-[2-[3-(trifluoromethyl)phenoxy]ethoxy]phenyl]propan-2-yl]-6-(4-methoxycyclohexa-1,3-dien-1-yl)-6-oxohexanamide is sourced from PubChem (CID 91523537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).