1-[4-[10,18-difluoro-5-(4-fluorophenyl)-21,21-dimethyl-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-5-yl]phenyl]piperidine

C39H32F3NO — CID 24763656

IUPAC1-[4-[10,18-difluoro-5-(4-fluorophenyl)-21,21-dimethyl-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-5-yl]phenyl]piperidine
SMILESCC1(C)c2cc(F)ccc2-c2c1c1c(c3cc(F)ccc23)OC(c2ccc(F)cc2)(c2ccc(N3CCCCC3)cc2)C=C1
InChIInChI=1S/C39H32F3NO/c1-38(2)34-23-28(42)13-17-31(34)35-30-16-12-27(41)22-33(30)37-32(36(35)38)18-19-39(44-37,24-6-10-26(40)11-7-24)25-8-14-29(15-9-25)43-20-4-3-5-21-43/h6-19,22-23H,3-5,20-21H2,1-2H3
InChIKeySCBDWXDCBQAAKH-UHFFFAOYSA-N
MW587.69 g/mol
LogP9.90
Rot. Bonds3

About 1-[4-[10,18-difluoro-5-(4-fluorophenyl)-21,21-dimethyl-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-5-yl]phenyl]piperidine

1-[4-[10,18-difluoro-5-(4-fluorophenyl)-21,21-dimethyl-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-5-yl]phenyl]piperidine (PubChem CID 24763656) has the molecular formula C39H32F3NO and a molecular weight of 587.69 g/mol. Its IUPAC name is 1-[4-[10,18-difluoro-5-(4-fluorophenyl)-21,21-dimethyl-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-5-yl]phenyl]piperidine.

Molecular Properties

Compound Name1-[4-[10,18-difluoro-5-(4-fluorophenyl)-21,21-dimethyl-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-5-yl]phenyl]piperidine
PubChem CID24763656
Molecular FormulaC39H32F3NO
Molecular Weight587.69 g/mol
Exact Mass587.24
IUPAC Name1-[4-[10,18-difluoro-5-(4-fluorophenyl)-21,21-dimethyl-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-5-yl]phenyl]piperidine
SMILESCC1(C)c2cc(F)ccc2-c2c1c1c(c3cc(F)ccc23)OC(c2ccc(F)cc2)(c2ccc(N3CCCCC3)cc2)C=C1
InChIInChI=1S/C39H32F3NO/c1-38(2)34-23-28(42)13-17-31(34)35-30-16-12-27(41)22-33(30)37-32(36(35)38)18-19-39(44-37,24-6-10-26(40)11-7-24)25-8-14-29(15-9-25)43-20-4-3-5-21-43/h6-19,22-23H,3-5,20-21H2,1-2H3
InChIKeySCBDWXDCBQAAKH-UHFFFAOYSA-N
XLogP9.90
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.69
LogP ≤ 59.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

Analyze 1-[4-[10,18-difluoro-5-(4-fluorophenyl)-21,21-dimethyl-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-5-yl]phenyl]piperidine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[10,18-difluoro-5-(4-fluorophenyl)-21,21-dimethyl-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-5-yl]phenyl]piperidine?
The IUPAC name of 1-[4-[10,18-difluoro-5-(4-fluorophenyl)-21,21-dimethyl-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-5-yl]phenyl]piperidine (CID 24763656) is 1-[4-[10,18-difluoro-5-(4-fluorophenyl)-21,21-dimethyl-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-5-yl]phenyl]piperidine.
What is the SMILES notation for 1-[4-[10,18-difluoro-5-(4-fluorophenyl)-21,21-dimethyl-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-5-yl]phenyl]piperidine?
The canonical SMILES for 1-[4-[10,18-difluoro-5-(4-fluorophenyl)-21,21-dimethyl-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-5-yl]phenyl]piperidine is CC1(C)c2cc(F)ccc2-c2c1c1c(c3cc(F)ccc23)OC(c2ccc(F)cc2)(c2ccc(N3CCCCC3)cc2)C=C1.
What is the InChIKey of 1-[4-[10,18-difluoro-5-(4-fluorophenyl)-21,21-dimethyl-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-5-yl]phenyl]piperidine?
The InChIKey is SCBDWXDCBQAAKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H32F3NO/c1-38(2)34-23-28(42)13-17-31(34)35-30-16-12-27(41)22-33(30)37-32(36(35)38)18-19-39(44-37,24-6-10-26(40)11-7-24)25-8-14-29(15-9-25)43-20-4-3-5-21-43/h6-19,22-23H,3-5,20-21H2,1-2H3.
What are the key properties of 1-[4-[10,18-difluoro-5-(4-fluorophenyl)-21,21-dimethyl-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-5-yl]phenyl]piperidine?
1-[4-[10,18-difluoro-5-(4-fluorophenyl)-21,21-dimethyl-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-5-yl]phenyl]piperidine has a molecular weight of 587.69 g/mol, XLogP of 9.90, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[10,18-difluoro-5-(4-fluorophenyl)-21,21-dimethyl-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-5-yl]phenyl]piperidine is sourced from PubChem (CID 24763656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).