1-[4-[(3R,4S)-1-butyl-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-4-yl]phenyl]pyrrole-2,5-diol

C27H31F3N2O3 — CID 54095533

IUPAC1-[4-[(3R,4S)-1-butyl-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-4-yl]phenyl]pyrrole-2,5-diol
SMILESCCCCN1CC[C@H](c2ccc(-n3c(O)ccc3O)cc2)[C@@H](COc2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C27H31F3N2O3/c1-2-3-15-31-16-14-24(19-4-8-22(9-5-19)32-25(33)12-13-26(32)34)20(17-31)18-35-23-10-6-21(7-11-23)27(28,29)30/h4-13,20,24,33-34H,2-3,14-18H2,1H3/t20-,24-/m1/s1
InChIKeyMWVKSZVUBQDNAE-HYBUGGRVSA-N
MW488.55 g/mol
LogP6.19
Rot. Bonds8

About 1-[4-[(3R,4S)-1-butyl-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-4-yl]phenyl]pyrrole-2,5-diol

1-[4-[(3R,4S)-1-butyl-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-4-yl]phenyl]pyrrole-2,5-diol (PubChem CID 54095533) has the molecular formula C27H31F3N2O3 and a molecular weight of 488.55 g/mol. Its IUPAC name is 1-[4-[(3R,4S)-1-butyl-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-4-yl]phenyl]pyrrole-2,5-diol.

Molecular Properties

Compound Name1-[4-[(3R,4S)-1-butyl-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-4-yl]phenyl]pyrrole-2,5-diol
PubChem CID54095533
Molecular FormulaC27H31F3N2O3
Molecular Weight488.55 g/mol
Exact Mass488.23
IUPAC Name1-[4-[(3R,4S)-1-butyl-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-4-yl]phenyl]pyrrole-2,5-diol
SMILESCCCCN1CC[C@H](c2ccc(-n3c(O)ccc3O)cc2)[C@@H](COc2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C27H31F3N2O3/c1-2-3-15-31-16-14-24(19-4-8-22(9-5-19)32-25(33)12-13-26(32)34)20(17-31)18-35-23-10-6-21(7-11-23)27(28,29)30/h4-13,20,24,33-34H,2-3,14-18H2,1H3/t20-,24-/m1/s1
InChIKeyMWVKSZVUBQDNAE-HYBUGGRVSA-N
XLogP6.19
TPSA57.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.55
LogP ≤ 56.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[4-[(3R,4S)-1-butyl-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-4-yl]phenyl]pyrrole-2,5-diol with MolForge

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Related Compounds

US9714221, Example 71
CID 130233192
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CID 130233359
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CID 134520899
2,4-Bis(4-ethoxyphenyl)-1-(2-hydroxyethyl)-6-methylpyridinium
CID 1107544
4-[5-Fluoro-3-methyl-1-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]indol-2-yl]phenol
CID 9804201
3-Methyl-1-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]-2-[4-(trifluoromethoxy)phenyl]indol-5-ol
CID 9914767
(S)-1-(6-(4-(2-(((S)-3-hydroxypyrrolidin-1-yl)methyl)-4-(trifluoromethyl)phenoxy)-phenyl)pyridin-2-yl)ethane-1,2-diol
CID 86272843
US9714221, Example 104
CID 130232374
US9714221, Example 125
CID 130232765
US9714221, Example 129
CID 130232790
US9714221, Example 97
CID 130233374
4-[3-Methyl-1-(4-phenoxybutyl)indol-2-yl]phenol
CID 156009896

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3R,4S)-1-butyl-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-4-yl]phenyl]pyrrole-2,5-diol?
The IUPAC name of 1-[4-[(3R,4S)-1-butyl-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-4-yl]phenyl]pyrrole-2,5-diol (CID 54095533) is 1-[4-[(3R,4S)-1-butyl-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-4-yl]phenyl]pyrrole-2,5-diol.
What is the SMILES notation for 1-[4-[(3R,4S)-1-butyl-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-4-yl]phenyl]pyrrole-2,5-diol?
The canonical SMILES for 1-[4-[(3R,4S)-1-butyl-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-4-yl]phenyl]pyrrole-2,5-diol is CCCCN1CC[C@H](c2ccc(-n3c(O)ccc3O)cc2)[C@@H](COc2ccc(C(F)(F)F)cc2)C1.
What is the InChIKey of 1-[4-[(3R,4S)-1-butyl-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-4-yl]phenyl]pyrrole-2,5-diol?
The InChIKey is MWVKSZVUBQDNAE-HYBUGGRVSA-N. The full InChI is InChI=1S/C27H31F3N2O3/c1-2-3-15-31-16-14-24(19-4-8-22(9-5-19)32-25(33)12-13-26(32)34)20(17-31)18-35-23-10-6-21(7-11-23)27(28,29)30/h4-13,20,24,33-34H,2-3,14-18H2,1H3/t20-,24-/m1/s1.
What are the key properties of 1-[4-[(3R,4S)-1-butyl-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-4-yl]phenyl]pyrrole-2,5-diol?
1-[4-[(3R,4S)-1-butyl-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-4-yl]phenyl]pyrrole-2,5-diol has a molecular weight of 488.55 g/mol, XLogP of 6.19, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3R,4S)-1-butyl-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-4-yl]phenyl]pyrrole-2,5-diol is sourced from PubChem (CID 54095533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).