4,6a,11,11,14b-pentamethyl-3,13-dioxo-8a-[4-[6-(trifluoromethyl)-2-pyridinyl]imidazole-1-carbonyl]-4,4a,5,6,6a,6b,7,8,9,10,12,12a-dodecahydropicene-2-carbonitrile

C38H41F3N4O3 — CID 167020280

IUPAC4,6a,11,11,14b-pentamethyl-3,13-dioxo-8a-[4-[6-(trifluoromethyl)-2-pyridinyl]imidazole-1-carbonyl]-4,4a,5,6,6a,6b,7,8,9,10,12,12a-dodecahydropicene-2-carbonitrile
SMILESCC1C(=O)C(C#N)=CC2(C)C3=CC(=O)C4C(CCC5(C(=O)n6cnc(-c7cccc(C(F)(F)F)n7)c6)CCC(C)(C)CC45)C3(C)CCC12
InChIInChI=1S/C38H41F3N4O3/c1-21-23-9-11-35(4)24-10-12-37(33(48)45-19-27(43-20-45)26-7-6-8-30(44-26)38(39,40)41)14-13-34(2,3)17-25(37)31(24)28(46)15-29(35)36(23,5)16-22(18-42)32(21)47/h6-8,15-16,19-21,23-25,31H,9-14,17H2,1-5H3
InChIKeyJWTJMMBIRATOOY-UHFFFAOYSA-N
MW658.77 g/mol
LogP8.04
Rot. Bonds2

About 4,6a,11,11,14b-pentamethyl-3,13-dioxo-8a-[4-[6-(trifluoromethyl)-2-pyridinyl]imidazole-1-carbonyl]-4,4a,5,6,6a,6b,7,8,9,10,12,12a-dodecahydropicene-2-carbonitrile

4,6a,11,11,14b-pentamethyl-3,13-dioxo-8a-[4-[6-(trifluoromethyl)-2-pyridinyl]imidazole-1-carbonyl]-4,4a,5,6,6a,6b,7,8,9,10,12,12a-dodecahydropicene-2-carbonitrile (PubChem CID 167020280) has the molecular formula C38H41F3N4O3 and a molecular weight of 658.77 g/mol. Its IUPAC name is 4,6a,11,11,14b-pentamethyl-3,13-dioxo-8a-[4-[6-(trifluoromethyl)-2-pyridinyl]imidazole-1-carbonyl]-4,4a,5,6,6a,6b,7,8,9,10,12,12a-dodecahydropicene-2-carbonitrile.

Molecular Properties

Compound Name4,6a,11,11,14b-pentamethyl-3,13-dioxo-8a-[4-[6-(trifluoromethyl)-2-pyridinyl]imidazole-1-carbonyl]-4,4a,5,6,6a,6b,7,8,9,10,12,12a-dodecahydropicene-2-carbonitrile
PubChem CID167020280
Molecular FormulaC38H41F3N4O3
Molecular Weight658.77 g/mol
Exact Mass658.31
IUPAC Name4,6a,11,11,14b-pentamethyl-3,13-dioxo-8a-[4-[6-(trifluoromethyl)-2-pyridinyl]imidazole-1-carbonyl]-4,4a,5,6,6a,6b,7,8,9,10,12,12a-dodecahydropicene-2-carbonitrile
SMILESCC1C(=O)C(C#N)=CC2(C)C3=CC(=O)C4C(CCC5(C(=O)n6cnc(-c7cccc(C(F)(F)F)n7)c6)CCC(C)(C)CC45)C3(C)CCC12
InChIInChI=1S/C38H41F3N4O3/c1-21-23-9-11-35(4)24-10-12-37(33(48)45-19-27(43-20-45)26-7-6-8-30(44-26)38(39,40)41)14-13-34(2,3)17-25(37)31(24)28(46)15-29(35)36(23,5)16-22(18-42)32(21)47/h6-8,15-16,19-21,23-25,31H,9-14,17H2,1-5H3
InChIKeyJWTJMMBIRATOOY-UHFFFAOYSA-N
XLogP8.04
TPSA105.71 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.77
LogP ≤ 58.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 4,6a,11,11,14b-pentamethyl-3,13-dioxo-8a-[4-[6-(trifluoromethyl)-2-pyridinyl]imidazole-1-carbonyl]-4,4a,5,6,6a,6b,7,8,9,10,12,12a-dodecahydropicene-2-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,6a,11,11,14b-pentamethyl-3,13-dioxo-8a-[4-[6-(trifluoromethyl)-2-pyridinyl]imidazole-1-carbonyl]-4,4a,5,6,6a,6b,7,8,9,10,12,12a-dodecahydropicene-2-carbonitrile?
The IUPAC name of 4,6a,11,11,14b-pentamethyl-3,13-dioxo-8a-[4-[6-(trifluoromethyl)-2-pyridinyl]imidazole-1-carbonyl]-4,4a,5,6,6a,6b,7,8,9,10,12,12a-dodecahydropicene-2-carbonitrile (CID 167020280) is 4,6a,11,11,14b-pentamethyl-3,13-dioxo-8a-[4-[6-(trifluoromethyl)-2-pyridinyl]imidazole-1-carbonyl]-4,4a,5,6,6a,6b,7,8,9,10,12,12a-dodecahydropicene-2-carbonitrile.
What is the SMILES notation for 4,6a,11,11,14b-pentamethyl-3,13-dioxo-8a-[4-[6-(trifluoromethyl)-2-pyridinyl]imidazole-1-carbonyl]-4,4a,5,6,6a,6b,7,8,9,10,12,12a-dodecahydropicene-2-carbonitrile?
The canonical SMILES for 4,6a,11,11,14b-pentamethyl-3,13-dioxo-8a-[4-[6-(trifluoromethyl)-2-pyridinyl]imidazole-1-carbonyl]-4,4a,5,6,6a,6b,7,8,9,10,12,12a-dodecahydropicene-2-carbonitrile is CC1C(=O)C(C#N)=CC2(C)C3=CC(=O)C4C(CCC5(C(=O)n6cnc(-c7cccc(C(F)(F)F)n7)c6)CCC(C)(C)CC45)C3(C)CCC12.
What is the InChIKey of 4,6a,11,11,14b-pentamethyl-3,13-dioxo-8a-[4-[6-(trifluoromethyl)-2-pyridinyl]imidazole-1-carbonyl]-4,4a,5,6,6a,6b,7,8,9,10,12,12a-dodecahydropicene-2-carbonitrile?
The InChIKey is JWTJMMBIRATOOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H41F3N4O3/c1-21-23-9-11-35(4)24-10-12-37(33(48)45-19-27(43-20-45)26-7-6-8-30(44-26)38(39,40)41)14-13-34(2,3)17-25(37)31(24)28(46)15-29(35)36(23,5)16-22(18-42)32(21)47/h6-8,15-16,19-21,23-25,31H,9-14,17H2,1-5H3.
What are the key properties of 4,6a,11,11,14b-pentamethyl-3,13-dioxo-8a-[4-[6-(trifluoromethyl)-2-pyridinyl]imidazole-1-carbonyl]-4,4a,5,6,6a,6b,7,8,9,10,12,12a-dodecahydropicene-2-carbonitrile?
4,6a,11,11,14b-pentamethyl-3,13-dioxo-8a-[4-[6-(trifluoromethyl)-2-pyridinyl]imidazole-1-carbonyl]-4,4a,5,6,6a,6b,7,8,9,10,12,12a-dodecahydropicene-2-carbonitrile has a molecular weight of 658.77 g/mol, XLogP of 8.04, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6a,11,11,14b-pentamethyl-3,13-dioxo-8a-[4-[6-(trifluoromethyl)-2-pyridinyl]imidazole-1-carbonyl]-4,4a,5,6,6a,6b,7,8,9,10,12,12a-dodecahydropicene-2-carbonitrile is sourced from PubChem (CID 167020280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).