2-[3,4-diethyl-5-methyl-1-[[6-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methyl]pyrrol-2-yl]-4-[3,4-diethyl-5-methyl-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]cyclobutane-1,3-diol

C38H46F6N2O2 — CID 163581635

IUPAC2-[3,4-diethyl-5-methyl-1-[[6-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methyl]pyrrol-2-yl]-4-[3,4-diethyl-5-methyl-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]cyclobutane-1,3-diol
SMILESCCc1c(CC)c(C2C(O)C(c3c(CC)c(CC)c(C)n3Cc3ccccc3C(F)(F)F)C2O)n(CC2=CC=CCC2C(F)(F)F)c1C
InChIInChI=1S/C38H46F6N2O2/c1-7-25-21(5)45(19-23-15-11-13-17-29(23)37(39,40)41)33(27(25)9-3)31-35(47)32(36(31)48)34-28(10-4)26(8-2)22(6)46(34)20-24-16-12-14-18-30(24)38(42,43)44/h11-17,30-32,35-36,47-48H,7-10,18-20H2,1-6H3
InChIKeyJESSJMLROCPLCM-UHFFFAOYSA-N
MW676.79 g/mol
LogP8.89
Rot. Bonds10

About 2-[3,4-diethyl-5-methyl-1-[[6-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methyl]pyrrol-2-yl]-4-[3,4-diethyl-5-methyl-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]cyclobutane-1,3-diol

2-[3,4-diethyl-5-methyl-1-[[6-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methyl]pyrrol-2-yl]-4-[3,4-diethyl-5-methyl-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]cyclobutane-1,3-diol (PubChem CID 163581635) has the molecular formula C38H46F6N2O2 and a molecular weight of 676.79 g/mol. Its IUPAC name is 2-[3,4-diethyl-5-methyl-1-[[6-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methyl]pyrrol-2-yl]-4-[3,4-diethyl-5-methyl-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]cyclobutane-1,3-diol.

Molecular Properties

Compound Name2-[3,4-diethyl-5-methyl-1-[[6-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methyl]pyrrol-2-yl]-4-[3,4-diethyl-5-methyl-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]cyclobutane-1,3-diol
PubChem CID163581635
Molecular FormulaC38H46F6N2O2
Molecular Weight676.79 g/mol
Exact Mass676.35
IUPAC Name2-[3,4-diethyl-5-methyl-1-[[6-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methyl]pyrrol-2-yl]-4-[3,4-diethyl-5-methyl-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]cyclobutane-1,3-diol
SMILESCCc1c(CC)c(C2C(O)C(c3c(CC)c(CC)c(C)n3Cc3ccccc3C(F)(F)F)C2O)n(CC2=CC=CCC2C(F)(F)F)c1C
InChIInChI=1S/C38H46F6N2O2/c1-7-25-21(5)45(19-23-15-11-13-17-29(23)37(39,40)41)33(27(25)9-3)31-35(47)32(36(31)48)34-28(10-4)26(8-2)22(6)46(34)20-24-16-12-14-18-30(24)38(42,43)44/h11-17,30-32,35-36,47-48H,7-10,18-20H2,1-6H3
InChIKeyJESSJMLROCPLCM-UHFFFAOYSA-N
XLogP8.89
TPSA50.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.79
LogP ≤ 58.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[3,4-diethyl-5-methyl-1-[[6-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methyl]pyrrol-2-yl]-4-[3,4-diethyl-5-methyl-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]cyclobutane-1,3-diol with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-[3,4-diethyl-5-methyl-1-[[6-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methyl]pyrrol-2-yl]-4-[3,4-diethyl-5-methyl-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]cyclobutane-1,3-diol?
The IUPAC name of 2-[3,4-diethyl-5-methyl-1-[[6-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methyl]pyrrol-2-yl]-4-[3,4-diethyl-5-methyl-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]cyclobutane-1,3-diol (CID 163581635) is 2-[3,4-diethyl-5-methyl-1-[[6-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methyl]pyrrol-2-yl]-4-[3,4-diethyl-5-methyl-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]cyclobutane-1,3-diol.
What is the SMILES notation for 2-[3,4-diethyl-5-methyl-1-[[6-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methyl]pyrrol-2-yl]-4-[3,4-diethyl-5-methyl-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]cyclobutane-1,3-diol?
The canonical SMILES for 2-[3,4-diethyl-5-methyl-1-[[6-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methyl]pyrrol-2-yl]-4-[3,4-diethyl-5-methyl-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]cyclobutane-1,3-diol is CCc1c(CC)c(C2C(O)C(c3c(CC)c(CC)c(C)n3Cc3ccccc3C(F)(F)F)C2O)n(CC2=CC=CCC2C(F)(F)F)c1C.
What is the InChIKey of 2-[3,4-diethyl-5-methyl-1-[[6-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methyl]pyrrol-2-yl]-4-[3,4-diethyl-5-methyl-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]cyclobutane-1,3-diol?
The InChIKey is JESSJMLROCPLCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H46F6N2O2/c1-7-25-21(5)45(19-23-15-11-13-17-29(23)37(39,40)41)33(27(25)9-3)31-35(47)32(36(31)48)34-28(10-4)26(8-2)22(6)46(34)20-24-16-12-14-18-30(24)38(42,43)44/h11-17,30-32,35-36,47-48H,7-10,18-20H2,1-6H3.
What are the key properties of 2-[3,4-diethyl-5-methyl-1-[[6-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methyl]pyrrol-2-yl]-4-[3,4-diethyl-5-methyl-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]cyclobutane-1,3-diol?
2-[3,4-diethyl-5-methyl-1-[[6-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methyl]pyrrol-2-yl]-4-[3,4-diethyl-5-methyl-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]cyclobutane-1,3-diol has a molecular weight of 676.79 g/mol, XLogP of 8.89, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,4-diethyl-5-methyl-1-[[6-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methyl]pyrrol-2-yl]-4-[3,4-diethyl-5-methyl-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]cyclobutane-1,3-diol is sourced from PubChem (CID 163581635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).