3-butyl-1-(4-methoxyphenyl)-6-(trifluoromethyl)indolizine

C80H80F12N4O4 — CID 139186101

IUPAC3-butyl-1-(4-methoxyphenyl)-6-(trifluoromethyl)indolizine
SMILESCCCCc1cc(-c2ccc(OC)cc2)c2ccc(C(F)(F)F)cn12.CCCCc1cc(-c2ccc(OC)cc2)c2ccc(C(F)(F)F)cn12.CCCCc1cc(-c2ccc(OC)cc2)c2ccc(C(F)(F)F)cn12.CCCCc1cc(-c2ccc(OC)cc2)c2ccc(C(F)(F)F)cn12
InChIInChI=1S/4C20H20F3NO/c4*1-3-4-5-16-12-18(14-6-9-17(25-2)10-7-14)19-11-8-15(13-24(16)19)20(21,22)23/h4*6-13H,3-5H2,1-2H3
InChIKeySDHFJHXBBJLSGE-UHFFFAOYSA-N
MW1389.52 g/mol
LogP23.91
Rot. Bonds20

About 3-butyl-1-(4-methoxyphenyl)-6-(trifluoromethyl)indolizine

3-butyl-1-(4-methoxyphenyl)-6-(trifluoromethyl)indolizine (PubChem CID 139186101) has the molecular formula C80H80F12N4O4 and a molecular weight of 1389.52 g/mol. Its IUPAC name is 3-butyl-1-(4-methoxyphenyl)-6-(trifluoromethyl)indolizine.

Molecular Properties

Compound Name3-butyl-1-(4-methoxyphenyl)-6-(trifluoromethyl)indolizine
PubChem CID139186101
Molecular FormulaC80H80F12N4O4
Molecular Weight1389.52 g/mol
Exact Mass1388.60
IUPAC Name3-butyl-1-(4-methoxyphenyl)-6-(trifluoromethyl)indolizine
SMILESCCCCc1cc(-c2ccc(OC)cc2)c2ccc(C(F)(F)F)cn12.CCCCc1cc(-c2ccc(OC)cc2)c2ccc(C(F)(F)F)cn12.CCCCc1cc(-c2ccc(OC)cc2)c2ccc(C(F)(F)F)cn12.CCCCc1cc(-c2ccc(OC)cc2)c2ccc(C(F)(F)F)cn12
InChIInChI=1S/4C20H20F3NO/c4*1-3-4-5-16-12-18(14-6-9-17(25-2)10-7-14)19-11-8-15(13-24(16)19)20(21,22)23/h4*6-13H,3-5H2,1-2H3
InChIKeySDHFJHXBBJLSGE-UHFFFAOYSA-N
XLogP23.91
TPSA54.56 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms100
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001389.52
LogP ≤ 523.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

tetracopper;bis([4-[di(pyrrol-1-id-2-yl)methylidene]cyclohexa-2,5-dien-1-ylidene]-(pyridin-2-ylmethyl)oxidanium);tetrakis((Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate);bis(2-[[4-[(Z)-pyrrol-1-id-2-yl(pyrrol-2-ylidene)methyl]phenoxy]methyl]pyridine)
CID 139049072
[5,10,15,20-Tetrakis(4-methoxyphenyl)porphyrinato-kappa^4^N,N',N'',N'''](trifluoromethanesulfonato-kappaO)iron(III)
CID 139080454
CID 139159455
CID 139159455
Iron(2+);bis(4-[4-[2-(4-methoxyphenyl)ethynyl]phenyl]-2,6-dipyridin-2-ylpyridine);bis(trifluoromethanesulfonate)
CID 139165193
Bis(9-[2-(4-methoxy-2-pyridinyl)-4-(trifluoromethyl)benzene-3-id-1-yl]carbazole);platinum(2+)
CID 57873045
[2-[2-Carbazol-9-yl-5-(trifluoromethyl)benzene-6-id-1-yl]-4-pyridinyl]methanol;9-[2-(4-methoxy-2-pyridinyl)-4-methylbenzene-3-id-1-yl]carbazole;platinum(2+)
CID 58401472
1-[(4,4-Difluorocyclohexyl)methyl]-6-(6-methoxypyridin-3-yl)pyrrolo[3,2-b]pyridine;1-[(4,4-difluorocyclohexyl)methyl]-6-(6-methylpyridin-3-yl)pyrrolo[3,2-b]pyridine
CID 126722442
2-[[1-Butyl-3-[4-(trifluoromethoxy)phenyl]indol-5-yl]methyl]-8-[(3,5-dimethylphenyl)methyl]-2,8-diazaspiro[4.5]decane
CID 129193449
2-[[1-Butyl-3-[4-(trifluoromethoxy)phenyl]indol-5-yl]methyl]-8-[(3-methylphenyl)methyl]-2,8-diazaspiro[4.5]decane
CID 129193474
4-[2-[7-Methoxy-1-(trifluoromethyl)pyrido[3,4-b]indol-9-yl]ethyl]morpholine;4-[1-[7-methoxy-1-(trifluoromethyl)pyrido[3,4-b]indol-9-yl]propan-2-yl]morpholine
CID 156266661
2-(2,4-Dimethoxybenzene-6-id-1-yl)-4-(2,4,6-trimethylphenyl)pyridine;tetrakis(4-hydroxypent-3-en-2-one);tetrakis(iridium);4-methoxy-2-[2-methoxy-4-(2,4,6-trimethylphenyl)benzene-6-id-1-yl]pyridine;4-methoxy-2-[4-methoxy-2-(2,4,6-trimethylphenyl)benzene-6-id-1-yl]pyridine;4-methoxy-2-[4-methoxy-2-[2,4,6-tris(trifluoromethyl)phenyl]benzene-6-id-1-yl]pyridine
CID 157294037
4-methoxy-6-[2-[4-methoxy-5-(4-methoxyphenyl)-6-phenyl-2-pyridinyl]propan-2-yl]-3-(4-methoxyphenyl)-2-phenylpyridine;2-[4-methoxy-6-[2-(4-methoxy-6-phenyl-5-pyrazin-2-yl-2-pyridinyl)propan-2-yl]-2-phenyl-3-pyridinyl]pyrazine;2-(3H-naphthalen-3-id-2-yl)-6-[2-[6-(3H-naphthalen-3-id-2-yl)-5-phenyl-2-pyridinyl]propan-2-yl]-3-phenylpyridine;pentakis(platinum(2+));3-pyridin-2-yl-6-[2-[5-pyridin-2-yl-6-[3-(trifluoromethyl)benzene-6-id-1-yl]-2-pyridinyl]propan-2-yl]-2-[3-(trifluoromethyl)benzene-6-id-1-yl]pyridine;2-[3-(trifluoromethyl)benzene-6-id-1-yl]-6-[2-[6-[3-(trifluoromethyl)benzene-6-id-1-yl]-5-[4-(trifluoromethyl)phenyl]-2-pyridinyl]propan-2-yl]-3-[4-(trifluoromethyl)phenyl]pyridine
CID 157718467

Frequently Asked Questions

What is the IUPAC name of 3-butyl-1-(4-methoxyphenyl)-6-(trifluoromethyl)indolizine?
The IUPAC name of 3-butyl-1-(4-methoxyphenyl)-6-(trifluoromethyl)indolizine (CID 139186101) is 3-butyl-1-(4-methoxyphenyl)-6-(trifluoromethyl)indolizine.
What is the SMILES notation for 3-butyl-1-(4-methoxyphenyl)-6-(trifluoromethyl)indolizine?
The canonical SMILES for 3-butyl-1-(4-methoxyphenyl)-6-(trifluoromethyl)indolizine is CCCCc1cc(-c2ccc(OC)cc2)c2ccc(C(F)(F)F)cn12.CCCCc1cc(-c2ccc(OC)cc2)c2ccc(C(F)(F)F)cn12.CCCCc1cc(-c2ccc(OC)cc2)c2ccc(C(F)(F)F)cn12.CCCCc1cc(-c2ccc(OC)cc2)c2ccc(C(F)(F)F)cn12.
What is the InChIKey of 3-butyl-1-(4-methoxyphenyl)-6-(trifluoromethyl)indolizine?
The InChIKey is SDHFJHXBBJLSGE-UHFFFAOYSA-N. The full InChI is InChI=1S/4C20H20F3NO/c4*1-3-4-5-16-12-18(14-6-9-17(25-2)10-7-14)19-11-8-15(13-24(16)19)20(21,22)23/h4*6-13H,3-5H2,1-2H3.
What are the key properties of 3-butyl-1-(4-methoxyphenyl)-6-(trifluoromethyl)indolizine?
3-butyl-1-(4-methoxyphenyl)-6-(trifluoromethyl)indolizine has a molecular weight of 1389.52 g/mol, XLogP of 23.91, 20 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-1-(4-methoxyphenyl)-6-(trifluoromethyl)indolizine is sourced from PubChem (CID 139186101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).