(14R)-14-cyclopentyl-17-methoxy-16-[4-(trifluoromethoxy)piperazin-1-yl]-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaene

C29H32F3N3O4 — CID 176792374

About (14R)-14-cyclopentyl-17-methoxy-16-[4-(trifluoromethoxy)piperazin-1-yl]-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaene

(14R)-14-cyclopentyl-17-methoxy-16-[4-(trifluoromethoxy)piperazin-1-yl]-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaene (PubChem CID 176792374) has the molecular formula C29H32F3N3O4 and a molecular weight of 543.59 g/mol. Its IUPAC name is (14R)-14-cyclopentyl-17-methoxy-16-[4-(trifluoromethoxy)piperazin-1-yl]-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaene.

Molecular Properties

• Compound Name: (14R)-14-cyclopentyl-17-methoxy-16-[4-(trifluoromethoxy)piperazin-1-yl]-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaene
• PubChem CID: 176792374
• Molecular Formula: C29H32F3N3O4
• Molecular Weight: 543.59 g/mol
• Exact Mass: 543.23
• IUPAC Name: (14R)-14-cyclopentyl-17-methoxy-16-[4-(trifluoromethoxy)piperazin-1-yl]-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaene
• SMILES: COc1ccc2c(c1N1CCN(OC(F)(F)F)CC1)[C@@H](C1CCCC1)N1CCc3cc4c(cc3C1=C2)OCO4
• InChI: InChI=1S/C29H32F3N3O4/c1-36-23-7-6-20-14-22-21-16-25-24(37-17-38-25)15-19(21)8-9-35(22)27(18-4-2-3-5-18)26(20)28(23)33-10-12-34(13-11-33)39-29(30,31)32/h6-7,14-16,18,27H,2-5,8-13,17H2,1H3/t27-/m1/s1
• InChIKey: GPEHAPPVAHZLOW-HHHXNRCGSA-N
• XLogP: 5.60
• TPSA: 46.64 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.59
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (14R)-14-cyclopentyl-17-methoxy-16-[4-(trifluoromethoxy)piperazin-1-yl]-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaene?

The IUPAC name of (14R)-14-cyclopentyl-17-methoxy-16-[4-(trifluoromethoxy)piperazin-1-yl]-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaene (CID 176792374) is (14R)-14-cyclopentyl-17-methoxy-16-[4-(trifluoromethoxy)piperazin-1-yl]-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaene.

What is the SMILES notation for (14R)-14-cyclopentyl-17-methoxy-16-[4-(trifluoromethoxy)piperazin-1-yl]-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaene?

The canonical SMILES for (14R)-14-cyclopentyl-17-methoxy-16-[4-(trifluoromethoxy)piperazin-1-yl]-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaene is COc1ccc2c(c1N1CCN(OC(F)(F)F)CC1)[C@@H](C1CCCC1)N1CCc3cc4c(cc3C1=C2)OCO4.

What is the InChIKey of (14R)-14-cyclopentyl-17-methoxy-16-[4-(trifluoromethoxy)piperazin-1-yl]-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaene?

The InChIKey is GPEHAPPVAHZLOW-HHHXNRCGSA-N. The full InChI is InChI=1S/C29H32F3N3O4/c1-36-23-7-6-20-14-22-21-16-25-24(37-17-38-25)15-19(21)8-9-35(22)27(18-4-2-3-5-18)26(20)28(23)33-10-12-34(13-11-33)39-29(30,31)32/h6-7,14-16,18,27H,2-5,8-13,17H2,1H3/t27-/m1/s1.

What are the key properties of (14R)-14-cyclopentyl-17-methoxy-16-[4-(trifluoromethoxy)piperazin-1-yl]-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaene?

(14R)-14-cyclopentyl-17-methoxy-16-[4-(trifluoromethoxy)piperazin-1-yl]-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaene has a molecular weight of 543.59 g/mol, XLogP of 5.60, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (14R)-14-cyclopentyl-17-methoxy-16-[4-(trifluoromethoxy)piperazin-1-yl]-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaene is sourced from PubChem (CID 176792374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).