tert-butyl 3-[2-(4-methoxycarbonylphenyl)-4-(trifluoromethyl)phenyl]-4-(2-methoxyethyl)-2,5-dihydropyrrole-1-carboxylate

C27H30F3NO5 — CID 130187389

IUPACtert-butyl 3-[2-(4-methoxycarbonylphenyl)-4-(trifluoromethyl)phenyl]-4-(2-methoxyethyl)-2,5-dihydropyrrole-1-carboxylate
SMILESCOCCC1=C(c2ccc(C(F)(F)F)cc2-c2ccc(C(=O)OC)cc2)CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C27H30F3NO5/c1-26(2,3)36-25(33)31-15-19(12-13-34-4)23(16-31)21-11-10-20(27(28,29)30)14-22(21)17-6-8-18(9-7-17)24(32)35-5/h6-11,14H,12-13,15-16H2,1-5H3
InChIKeyYSQLTRFEEICGIQ-UHFFFAOYSA-N
MW505.53 g/mol
LogP6.20
Rot. Bonds6

About tert-butyl 3-[2-(4-methoxycarbonylphenyl)-4-(trifluoromethyl)phenyl]-4-(2-methoxyethyl)-2,5-dihydropyrrole-1-carboxylate

tert-butyl 3-[2-(4-methoxycarbonylphenyl)-4-(trifluoromethyl)phenyl]-4-(2-methoxyethyl)-2,5-dihydropyrrole-1-carboxylate (PubChem CID 130187389) has the molecular formula C27H30F3NO5 and a molecular weight of 505.53 g/mol. Its IUPAC name is tert-butyl 3-[2-(4-methoxycarbonylphenyl)-4-(trifluoromethyl)phenyl]-4-(2-methoxyethyl)-2,5-dihydropyrrole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[2-(4-methoxycarbonylphenyl)-4-(trifluoromethyl)phenyl]-4-(2-methoxyethyl)-2,5-dihydropyrrole-1-carboxylate
PubChem CID130187389
Molecular FormulaC27H30F3NO5
Molecular Weight505.53 g/mol
Exact Mass505.21
IUPAC Nametert-butyl 3-[2-(4-methoxycarbonylphenyl)-4-(trifluoromethyl)phenyl]-4-(2-methoxyethyl)-2,5-dihydropyrrole-1-carboxylate
SMILESCOCCC1=C(c2ccc(C(F)(F)F)cc2-c2ccc(C(=O)OC)cc2)CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C27H30F3NO5/c1-26(2,3)36-25(33)31-15-19(12-13-34-4)23(16-31)21-11-10-20(27(28,29)30)14-22(21)17-6-8-18(9-7-17)24(32)35-5/h6-11,14H,12-13,15-16H2,1-5H3
InChIKeyYSQLTRFEEICGIQ-UHFFFAOYSA-N
XLogP6.20
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.53
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 162514878
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CID 118551006
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tert-butyl 3-[2-bromo-5-(trifluoromethyl)phenyl]-2,5-dihydropyrrole-1-carboxylate
CID 86687412
tert-butyl 3-(4-methoxycarbonylphenyl)azetidine-1-carboxylate
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methyl 4-[[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]amino]benzoate
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methyl 4-[[2-[[4-(trifluoromethyl)benzoyl]amino]acetyl]amino]benzoate
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tert-butyl 4-[4-chloro-3-(trifluoromethyl)phenyl]-5-(hydroxymethyl)-3,6-dihydro-2H-pyridine-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-(4-methoxycarbonylphenyl)-4-(trifluoromethyl)phenyl]-4-(2-methoxyethyl)-2,5-dihydropyrrole-1-carboxylate?
The IUPAC name of tert-butyl 3-[2-(4-methoxycarbonylphenyl)-4-(trifluoromethyl)phenyl]-4-(2-methoxyethyl)-2,5-dihydropyrrole-1-carboxylate (CID 130187389) is tert-butyl 3-[2-(4-methoxycarbonylphenyl)-4-(trifluoromethyl)phenyl]-4-(2-methoxyethyl)-2,5-dihydropyrrole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[2-(4-methoxycarbonylphenyl)-4-(trifluoromethyl)phenyl]-4-(2-methoxyethyl)-2,5-dihydropyrrole-1-carboxylate?
The canonical SMILES for tert-butyl 3-[2-(4-methoxycarbonylphenyl)-4-(trifluoromethyl)phenyl]-4-(2-methoxyethyl)-2,5-dihydropyrrole-1-carboxylate is COCCC1=C(c2ccc(C(F)(F)F)cc2-c2ccc(C(=O)OC)cc2)CN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-[2-(4-methoxycarbonylphenyl)-4-(trifluoromethyl)phenyl]-4-(2-methoxyethyl)-2,5-dihydropyrrole-1-carboxylate?
The InChIKey is YSQLTRFEEICGIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F3NO5/c1-26(2,3)36-25(33)31-15-19(12-13-34-4)23(16-31)21-11-10-20(27(28,29)30)14-22(21)17-6-8-18(9-7-17)24(32)35-5/h6-11,14H,12-13,15-16H2,1-5H3.
What are the key properties of tert-butyl 3-[2-(4-methoxycarbonylphenyl)-4-(trifluoromethyl)phenyl]-4-(2-methoxyethyl)-2,5-dihydropyrrole-1-carboxylate?
tert-butyl 3-[2-(4-methoxycarbonylphenyl)-4-(trifluoromethyl)phenyl]-4-(2-methoxyethyl)-2,5-dihydropyrrole-1-carboxylate has a molecular weight of 505.53 g/mol, XLogP of 6.20, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-(4-methoxycarbonylphenyl)-4-(trifluoromethyl)phenyl]-4-(2-methoxyethyl)-2,5-dihydropyrrole-1-carboxylate is sourced from PubChem (CID 130187389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).