carbon dioxide;4-[4-[5-ethyl-4-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]-1H-pyrrol-2-yl]phenyl]-1,2,3,6-tetrahydropyridine

C27H24F3N5O2 — CID 162105767

IUPACcarbon dioxide;4-[4-[5-ethyl-4-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]-1H-pyrrol-2-yl]phenyl]-1,2,3,6-tetrahydropyridine
SMILESCCc1[nH]c(-c2ccc(C3=CCNCC3)cc2)cc1-n1cc(-c2ccc(C(F)(F)F)cc2)nn1.O=C=O
InChIInChI=1S/C26H24F3N5.CO2/c1-2-22-25(34-16-24(32-33-34)20-7-9-21(10-8-20)26(27,28)29)15-23(31-22)19-5-3-17(4-6-19)18-11-13-30-14-12-18;2-1-3/h3-11,15-16,30-31H,2,12-14H2,1H3;
InChIKeyZFMJBJSGKYXSEF-UHFFFAOYSA-N
MW507.52 g/mol
LogP5.30
Rot. Bonds5

About carbon dioxide;4-[4-[5-ethyl-4-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]-1H-pyrrol-2-yl]phenyl]-1,2,3,6-tetrahydropyridine

carbon dioxide;4-[4-[5-ethyl-4-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]-1H-pyrrol-2-yl]phenyl]-1,2,3,6-tetrahydropyridine (PubChem CID 162105767) has the molecular formula C27H24F3N5O2 and a molecular weight of 507.52 g/mol. Its IUPAC name is carbon dioxide;4-[4-[5-ethyl-4-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]-1H-pyrrol-2-yl]phenyl]-1,2,3,6-tetrahydropyridine.

Molecular Properties

Compound Namecarbon dioxide;4-[4-[5-ethyl-4-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]-1H-pyrrol-2-yl]phenyl]-1,2,3,6-tetrahydropyridine
PubChem CID162105767
Molecular FormulaC27H24F3N5O2
Molecular Weight507.52 g/mol
Exact Mass507.19
IUPAC Namecarbon dioxide;4-[4-[5-ethyl-4-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]-1H-pyrrol-2-yl]phenyl]-1,2,3,6-tetrahydropyridine
SMILESCCc1[nH]c(-c2ccc(C3=CCNCC3)cc2)cc1-n1cc(-c2ccc(C(F)(F)F)cc2)nn1.O=C=O
InChIInChI=1S/C26H24F3N5.CO2/c1-2-22-25(34-16-24(32-33-34)20-7-9-21(10-8-20)26(27,28)29)15-23(31-22)19-5-3-17(4-6-19)18-11-13-30-14-12-18;2-1-3/h3-11,15-16,30-31H,2,12-14H2,1H3;
InChIKeyZFMJBJSGKYXSEF-UHFFFAOYSA-N
XLogP5.30
TPSA92.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.52
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-[4-[5-ethyl-4-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]-1H-pyrrol-2-yl]phenyl]-1,2,3,6-tetrahydropyridine
CID 156622233
4-[4-(1-methyltriazol-4-yl)phenyl]-1,2,3,6-tetrahydropyridine
CID 122588789
1-[2-ethylsulfanyl-4-(trifluoromethyl)phenyl]-4-(4-methylphenyl)triazole
CID 134595379
N-[[2-ethyl-6-(1,2,3,6-tetrahydropyridin-4-yl)imidazo[1,2-a]pyridin-3-yl]methyl]-4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine
CID 142772360
4-[1-(2-methoxyphenyl)triazol-4-yl]-1,2,3,6-tetrahydropyridine
CID 141130392
carbon dioxide;1-(3,5-dimethoxyphenyl)-4-[4-[4-ethyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]triazole
CID 159360458
2-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]pyridine
CID 122389020
3-[4-(7,7-difluoro-3-azabicyclo[4.1.0]heptan-6-yl)phenyl]-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoic acid
CID 139392366
1-methylsulfonyl-4-[4-(trifluoromethyl)phenyl]triazole
CID 53483046
2-ethyl-4-(1,2,3,6-tetrahydropyridin-4-yl)benzonitrile
CID 67006366
1-ethyl-6-[4-(trifluoromethyl)phenyl]-5H-pyrrolo[3,2-c]pyridin-4-one
CID 72549196
4-[3,5-bis(trifluoromethyl)phenyl]-1-(2-ethylsulfanylphenyl)triazole
CID 135350389

Frequently Asked Questions

What is the IUPAC name of carbon dioxide;4-[4-[5-ethyl-4-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]-1H-pyrrol-2-yl]phenyl]-1,2,3,6-tetrahydropyridine?
The IUPAC name of carbon dioxide;4-[4-[5-ethyl-4-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]-1H-pyrrol-2-yl]phenyl]-1,2,3,6-tetrahydropyridine (CID 162105767) is carbon dioxide;4-[4-[5-ethyl-4-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]-1H-pyrrol-2-yl]phenyl]-1,2,3,6-tetrahydropyridine.
What is the SMILES notation for carbon dioxide;4-[4-[5-ethyl-4-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]-1H-pyrrol-2-yl]phenyl]-1,2,3,6-tetrahydropyridine?
The canonical SMILES for carbon dioxide;4-[4-[5-ethyl-4-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]-1H-pyrrol-2-yl]phenyl]-1,2,3,6-tetrahydropyridine is CCc1[nH]c(-c2ccc(C3=CCNCC3)cc2)cc1-n1cc(-c2ccc(C(F)(F)F)cc2)nn1.O=C=O.
What is the InChIKey of carbon dioxide;4-[4-[5-ethyl-4-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]-1H-pyrrol-2-yl]phenyl]-1,2,3,6-tetrahydropyridine?
The InChIKey is ZFMJBJSGKYXSEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F3N5.CO2/c1-2-22-25(34-16-24(32-33-34)20-7-9-21(10-8-20)26(27,28)29)15-23(31-22)19-5-3-17(4-6-19)18-11-13-30-14-12-18;2-1-3/h3-11,15-16,30-31H,2,12-14H2,1H3;.
What are the key properties of carbon dioxide;4-[4-[5-ethyl-4-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]-1H-pyrrol-2-yl]phenyl]-1,2,3,6-tetrahydropyridine?
carbon dioxide;4-[4-[5-ethyl-4-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]-1H-pyrrol-2-yl]phenyl]-1,2,3,6-tetrahydropyridine has a molecular weight of 507.52 g/mol, XLogP of 5.30, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for carbon dioxide;4-[4-[5-ethyl-4-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]-1H-pyrrol-2-yl]phenyl]-1,2,3,6-tetrahydropyridine is sourced from PubChem (CID 162105767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).