1-[5-(8,9-dihydro-7H-cyclohepta[d]pyrimidin-4-ylmethyl)cyclooctyl]-8-[3-(trifluoromethylsulfanyl)phenyl]octan-4-one

C33H43F3N2OS — CID 123622069

IUPAC1-[5-(8,9-dihydro-7H-cyclohepta[d]pyrimidin-4-ylmethyl)cyclooctyl]-8-[3-(trifluoromethylsulfanyl)phenyl]octan-4-one
SMILESO=C(CCCCc1cccc(SC(F)(F)F)c1)CCCC1CCCC(Cc2ncnc3c2C=CCCC3)CCC1
InChIInChI=1S/C33H43F3N2OS/c34-33(35,36)40-29-19-9-16-26(22-29)10-4-5-17-28(39)18-8-13-25-11-6-14-27(15-7-12-25)23-32-30-20-2-1-3-21-31(30)37-24-38-32/h2,9,16,19-20,22,24-25,27H,1,3-8,10-15,17-18,21,23H2
InChIKeySYNOICREBNGDLM-UHFFFAOYSA-N
MW572.78 g/mol
LogP9.72
Rot. Bonds12

About 1-[5-(8,9-dihydro-7H-cyclohepta[d]pyrimidin-4-ylmethyl)cyclooctyl]-8-[3-(trifluoromethylsulfanyl)phenyl]octan-4-one

1-[5-(8,9-dihydro-7H-cyclohepta[d]pyrimidin-4-ylmethyl)cyclooctyl]-8-[3-(trifluoromethylsulfanyl)phenyl]octan-4-one (PubChem CID 123622069) has the molecular formula C33H43F3N2OS and a molecular weight of 572.78 g/mol. Its IUPAC name is 1-[5-(8,9-dihydro-7H-cyclohepta[d]pyrimidin-4-ylmethyl)cyclooctyl]-8-[3-(trifluoromethylsulfanyl)phenyl]octan-4-one.

Molecular Properties

Compound Name1-[5-(8,9-dihydro-7H-cyclohepta[d]pyrimidin-4-ylmethyl)cyclooctyl]-8-[3-(trifluoromethylsulfanyl)phenyl]octan-4-one
PubChem CID123622069
Molecular FormulaC33H43F3N2OS
Molecular Weight572.78 g/mol
Exact Mass572.30
IUPAC Name1-[5-(8,9-dihydro-7H-cyclohepta[d]pyrimidin-4-ylmethyl)cyclooctyl]-8-[3-(trifluoromethylsulfanyl)phenyl]octan-4-one
SMILESO=C(CCCCc1cccc(SC(F)(F)F)c1)CCCC1CCCC(Cc2ncnc3c2C=CCCC3)CCC1
InChIInChI=1S/C33H43F3N2OS/c34-33(35,36)40-29-19-9-16-26(22-29)10-4-5-17-28(39)18-8-13-25-11-6-14-27(15-7-12-25)23-32-30-20-2-1-3-21-31(30)37-24-38-32/h2,9,16,19-20,22,24-25,27H,1,3-8,10-15,17-18,21,23H2
InChIKeySYNOICREBNGDLM-UHFFFAOYSA-N
XLogP9.72
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.78
LogP ≤ 59.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(8,9-dihydro-7H-cyclohepta[d]pyrimidin-4-ylmethyl)cyclooctyl]-8-[3-(trifluoromethylsulfanyl)phenyl]octan-4-one?
The IUPAC name of 1-[5-(8,9-dihydro-7H-cyclohepta[d]pyrimidin-4-ylmethyl)cyclooctyl]-8-[3-(trifluoromethylsulfanyl)phenyl]octan-4-one (CID 123622069) is 1-[5-(8,9-dihydro-7H-cyclohepta[d]pyrimidin-4-ylmethyl)cyclooctyl]-8-[3-(trifluoromethylsulfanyl)phenyl]octan-4-one.
What is the SMILES notation for 1-[5-(8,9-dihydro-7H-cyclohepta[d]pyrimidin-4-ylmethyl)cyclooctyl]-8-[3-(trifluoromethylsulfanyl)phenyl]octan-4-one?
The canonical SMILES for 1-[5-(8,9-dihydro-7H-cyclohepta[d]pyrimidin-4-ylmethyl)cyclooctyl]-8-[3-(trifluoromethylsulfanyl)phenyl]octan-4-one is O=C(CCCCc1cccc(SC(F)(F)F)c1)CCCC1CCCC(Cc2ncnc3c2C=CCCC3)CCC1.
What is the InChIKey of 1-[5-(8,9-dihydro-7H-cyclohepta[d]pyrimidin-4-ylmethyl)cyclooctyl]-8-[3-(trifluoromethylsulfanyl)phenyl]octan-4-one?
The InChIKey is SYNOICREBNGDLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H43F3N2OS/c34-33(35,36)40-29-19-9-16-26(22-29)10-4-5-17-28(39)18-8-13-25-11-6-14-27(15-7-12-25)23-32-30-20-2-1-3-21-31(30)37-24-38-32/h2,9,16,19-20,22,24-25,27H,1,3-8,10-15,17-18,21,23H2.
What are the key properties of 1-[5-(8,9-dihydro-7H-cyclohepta[d]pyrimidin-4-ylmethyl)cyclooctyl]-8-[3-(trifluoromethylsulfanyl)phenyl]octan-4-one?
1-[5-(8,9-dihydro-7H-cyclohepta[d]pyrimidin-4-ylmethyl)cyclooctyl]-8-[3-(trifluoromethylsulfanyl)phenyl]octan-4-one has a molecular weight of 572.78 g/mol, XLogP of 9.72, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(8,9-dihydro-7H-cyclohepta[d]pyrimidin-4-ylmethyl)cyclooctyl]-8-[3-(trifluoromethylsulfanyl)phenyl]octan-4-one is sourced from PubChem (CID 123622069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).