1-[5-(4-butoxyphenyl)-5-(4-fluorophenyl)-21,21-dimethyl-10-(trifluoromethyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaen-17-yl]piperazine

C43H40F4N2O2 — CID 58299237

IUPAC1-[5-(4-butoxyphenyl)-5-(4-fluorophenyl)-21,21-dimethyl-10-(trifluoromethyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaen-17-yl]piperazine
SMILESCCCCOc1ccc(C2(c3ccc(F)cc3)C=Cc3c4c(c5ccc(C(F)(F)F)cc5c3O2)-c2cc(N3CCNCC3)ccc2C4(C)C)cc1
InChIInChI=1S/C43H40F4N2O2/c1-4-5-24-50-32-14-8-28(9-15-32)42(27-6-11-30(44)12-7-27)19-18-34-39-38(33-16-10-29(43(45,46)47)25-35(33)40(34)51-42)36-26-31(49-22-20-48-21-23-49)13-17-37(36)41(39,2)3/h6-19,25-26,48H,4-5,20-24H2,1-3H3
InChIKeyYTOJFACQWPSVFR-UHFFFAOYSA-N
MW692.80 g/mol
LogP10.24
Rot. Bonds7

About 1-[5-(4-butoxyphenyl)-5-(4-fluorophenyl)-21,21-dimethyl-10-(trifluoromethyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaen-17-yl]piperazine

1-[5-(4-butoxyphenyl)-5-(4-fluorophenyl)-21,21-dimethyl-10-(trifluoromethyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaen-17-yl]piperazine (PubChem CID 58299237) has the molecular formula C43H40F4N2O2 and a molecular weight of 692.80 g/mol. Its IUPAC name is 1-[5-(4-butoxyphenyl)-5-(4-fluorophenyl)-21,21-dimethyl-10-(trifluoromethyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaen-17-yl]piperazine.

Molecular Properties

Compound Name1-[5-(4-butoxyphenyl)-5-(4-fluorophenyl)-21,21-dimethyl-10-(trifluoromethyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaen-17-yl]piperazine
PubChem CID58299237
Molecular FormulaC43H40F4N2O2
Molecular Weight692.80 g/mol
Exact Mass692.30
IUPAC Name1-[5-(4-butoxyphenyl)-5-(4-fluorophenyl)-21,21-dimethyl-10-(trifluoromethyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaen-17-yl]piperazine
SMILESCCCCOc1ccc(C2(c3ccc(F)cc3)C=Cc3c4c(c5ccc(C(F)(F)F)cc5c3O2)-c2cc(N3CCNCC3)ccc2C4(C)C)cc1
InChIInChI=1S/C43H40F4N2O2/c1-4-5-24-50-32-14-8-28(9-15-32)42(27-6-11-30(44)12-7-27)19-18-34-39-38(33-16-10-29(43(45,46)47)25-35(33)40(34)51-42)36-26-31(49-22-20-48-21-23-49)13-17-37(36)41(39,2)3/h6-19,25-26,48H,4-5,20-24H2,1-3H3
InChIKeyYTOJFACQWPSVFR-UHFFFAOYSA-N
XLogP10.24
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.80
LogP ≤ 510.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[5-(4-butoxyphenyl)-5-(4-fluorophenyl)-21,21-dimethyl-10-(trifluoromethyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaen-17-yl]piperazine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-butoxyphenyl)-5-(4-fluorophenyl)-21,21-dimethyl-10-(trifluoromethyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaen-17-yl]piperazine?
The IUPAC name of 1-[5-(4-butoxyphenyl)-5-(4-fluorophenyl)-21,21-dimethyl-10-(trifluoromethyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaen-17-yl]piperazine (CID 58299237) is 1-[5-(4-butoxyphenyl)-5-(4-fluorophenyl)-21,21-dimethyl-10-(trifluoromethyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaen-17-yl]piperazine.
What is the SMILES notation for 1-[5-(4-butoxyphenyl)-5-(4-fluorophenyl)-21,21-dimethyl-10-(trifluoromethyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaen-17-yl]piperazine?
The canonical SMILES for 1-[5-(4-butoxyphenyl)-5-(4-fluorophenyl)-21,21-dimethyl-10-(trifluoromethyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaen-17-yl]piperazine is CCCCOc1ccc(C2(c3ccc(F)cc3)C=Cc3c4c(c5ccc(C(F)(F)F)cc5c3O2)-c2cc(N3CCNCC3)ccc2C4(C)C)cc1.
What is the InChIKey of 1-[5-(4-butoxyphenyl)-5-(4-fluorophenyl)-21,21-dimethyl-10-(trifluoromethyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaen-17-yl]piperazine?
The InChIKey is YTOJFACQWPSVFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H40F4N2O2/c1-4-5-24-50-32-14-8-28(9-15-32)42(27-6-11-30(44)12-7-27)19-18-34-39-38(33-16-10-29(43(45,46)47)25-35(33)40(34)51-42)36-26-31(49-22-20-48-21-23-49)13-17-37(36)41(39,2)3/h6-19,25-26,48H,4-5,20-24H2,1-3H3.
What are the key properties of 1-[5-(4-butoxyphenyl)-5-(4-fluorophenyl)-21,21-dimethyl-10-(trifluoromethyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaen-17-yl]piperazine?
1-[5-(4-butoxyphenyl)-5-(4-fluorophenyl)-21,21-dimethyl-10-(trifluoromethyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaen-17-yl]piperazine has a molecular weight of 692.80 g/mol, XLogP of 10.24, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4-butoxyphenyl)-5-(4-fluorophenyl)-21,21-dimethyl-10-(trifluoromethyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaen-17-yl]piperazine is sourced from PubChem (CID 58299237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).