1-[[3-[1-[2-[4-chloro-3-(trifluoromethyl)phenyl]pyrrol-1-yl]propoxy]phenyl]methyl]piperidine

C26H28ClF3N2O — CID 57261759

IUPAC1-[[3-[1-[2-[4-chloro-3-(trifluoromethyl)phenyl]pyrrol-1-yl]propoxy]phenyl]methyl]piperidine
SMILESCCC(Oc1cccc(CN2CCCCC2)c1)n1cccc1-c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C26H28ClF3N2O/c1-2-25(33-21-9-6-8-19(16-21)18-31-13-4-3-5-14-31)32-15-7-10-24(32)20-11-12-23(27)22(17-20)26(28,29)30/h6-12,15-17,25H,2-5,13-14,18H2,1H3
InChIKeyQFZZBBAKWJDVQF-UHFFFAOYSA-N
MW476.97 g/mol
LogP7.80
Rot. Bonds7

About 1-[[3-[1-[2-[4-chloro-3-(trifluoromethyl)phenyl]pyrrol-1-yl]propoxy]phenyl]methyl]piperidine

1-[[3-[1-[2-[4-chloro-3-(trifluoromethyl)phenyl]pyrrol-1-yl]propoxy]phenyl]methyl]piperidine (PubChem CID 57261759) has the molecular formula C26H28ClF3N2O and a molecular weight of 476.97 g/mol. Its IUPAC name is 1-[[3-[1-[2-[4-chloro-3-(trifluoromethyl)phenyl]pyrrol-1-yl]propoxy]phenyl]methyl]piperidine.

Molecular Properties

Compound Name1-[[3-[1-[2-[4-chloro-3-(trifluoromethyl)phenyl]pyrrol-1-yl]propoxy]phenyl]methyl]piperidine
PubChem CID57261759
Molecular FormulaC26H28ClF3N2O
Molecular Weight476.97 g/mol
Exact Mass476.18
IUPAC Name1-[[3-[1-[2-[4-chloro-3-(trifluoromethyl)phenyl]pyrrol-1-yl]propoxy]phenyl]methyl]piperidine
SMILESCCC(Oc1cccc(CN2CCCCC2)c1)n1cccc1-c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C26H28ClF3N2O/c1-2-25(33-21-9-6-8-19(16-21)18-31-13-4-3-5-14-31)32-15-7-10-24(32)20-11-12-23(27)22(17-20)26(28,29)30/h6-12,15-17,25H,2-5,13-14,18H2,1H3
InChIKeyQFZZBBAKWJDVQF-UHFFFAOYSA-N
XLogP7.80
TPSA17.40 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.97
LogP ≤ 57.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3-(3-Chlorobenzyloxy)-5-methylphenyl)pyridine
CID 44409820
5-(4-Chloro-phenyl)-2-[4-(2-pyrrolidin-1-yl-ethoxy)-phenylethynyl]-pyridine
CID 9978490
5-(4-Chloro-phenyl)-2-[2-chloro-4-(2-pyrrolidin-1-yl-ethoxy)-phenylethynyl]-pyridine
CID 10388352
5-(4-Chloro-phenyl)-2-[5-(2-pyrrolidin-1-yl-ethoxy)-pyridin-2-yl-ethynyl]-pyridine
CID 59835871
2-(4-Chloro-phenyl)-5-[4-(2-pyrrolidin-1-yl-ethoxy)-phenylethynyl]-pyridine
CID 59835909
4-[5-(4-Chloro-phenyl)-3-(2-ethoxy-phenyl)-1H-pyrrol-2-yl]-pyridine
CID 44372676
4-[5-(4-Chloro-phenyl)-3-(2-propoxy-phenyl)-1H-pyrrol-2-yl]-pyridine
CID 44372688
4-[5-(4-Chloro-phenyl)-3-(2-hexyloxy-phenyl)-1H-pyrrol-2-yl]-pyridine
CID 44372923
4-[3-(2-Butoxy-phenyl)-5-(4-chloro-phenyl)-1H-pyrrol-2-yl]-pyridine
CID 44372948
1-(4-chlorophenyl)-N-[[1-[2-(2-fluorophenoxy)ethyl]piperidin-4-yl]methyl]-N-methyl-1-pyridin-2-ylmethanamine
CID 121412889
2-[(4-Chlorophenyl)-[[1-[2-[2-(trifluoromethyl)phenoxy]ethyl]piperidin-4-yl]methoxy]methyl]pyridine
CID 121412943
N-[(4-chlorophenyl)-pyridin-2-ylmethyl]-2,2,2-trifluoro-N-[[1-(2-phenoxyethyl)piperidin-4-yl]methyl]ethanamine
CID 121413256

Frequently Asked Questions

What is the IUPAC name of 1-[[3-[1-[2-[4-chloro-3-(trifluoromethyl)phenyl]pyrrol-1-yl]propoxy]phenyl]methyl]piperidine?
The IUPAC name of 1-[[3-[1-[2-[4-chloro-3-(trifluoromethyl)phenyl]pyrrol-1-yl]propoxy]phenyl]methyl]piperidine (CID 57261759) is 1-[[3-[1-[2-[4-chloro-3-(trifluoromethyl)phenyl]pyrrol-1-yl]propoxy]phenyl]methyl]piperidine.
What is the SMILES notation for 1-[[3-[1-[2-[4-chloro-3-(trifluoromethyl)phenyl]pyrrol-1-yl]propoxy]phenyl]methyl]piperidine?
The canonical SMILES for 1-[[3-[1-[2-[4-chloro-3-(trifluoromethyl)phenyl]pyrrol-1-yl]propoxy]phenyl]methyl]piperidine is CCC(Oc1cccc(CN2CCCCC2)c1)n1cccc1-c1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of 1-[[3-[1-[2-[4-chloro-3-(trifluoromethyl)phenyl]pyrrol-1-yl]propoxy]phenyl]methyl]piperidine?
The InChIKey is QFZZBBAKWJDVQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClF3N2O/c1-2-25(33-21-9-6-8-19(16-21)18-31-13-4-3-5-14-31)32-15-7-10-24(32)20-11-12-23(27)22(17-20)26(28,29)30/h6-12,15-17,25H,2-5,13-14,18H2,1H3.
What are the key properties of 1-[[3-[1-[2-[4-chloro-3-(trifluoromethyl)phenyl]pyrrol-1-yl]propoxy]phenyl]methyl]piperidine?
1-[[3-[1-[2-[4-chloro-3-(trifluoromethyl)phenyl]pyrrol-1-yl]propoxy]phenyl]methyl]piperidine has a molecular weight of 476.97 g/mol, XLogP of 7.80, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-[1-[2-[4-chloro-3-(trifluoromethyl)phenyl]pyrrol-1-yl]propoxy]phenyl]methyl]piperidine is sourced from PubChem (CID 57261759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).