5-fluoro-1-methyl-3-[[4-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]indole

C26H30F4N4 — CID 171352477

IUPAC5-fluoro-1-methyl-3-[[4-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]indole
SMILESCn1cc(CN2CCN(Cc3ccc(C(F)(F)F)cc3N3CCCC3)CC2)c2cc(F)ccc21
InChIInChI=1S/C26H30F4N4/c1-31-16-20(23-15-22(27)6-7-24(23)31)18-33-12-10-32(11-13-33)17-19-4-5-21(26(28,29)30)14-25(19)34-8-2-3-9-34/h4-7,14-16H,2-3,8-13,17-18H2,1H3
InChIKeyBMXIEWJCZURDLM-UHFFFAOYSA-N
MW474.55 g/mol
LogP5.25
Rot. Bonds5

About 5-fluoro-1-methyl-3-[[4-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]indole

5-fluoro-1-methyl-3-[[4-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]indole (PubChem CID 171352477) has the molecular formula C26H30F4N4 and a molecular weight of 474.55 g/mol. Its IUPAC name is 5-fluoro-1-methyl-3-[[4-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]indole.

Molecular Properties

Compound Name5-fluoro-1-methyl-3-[[4-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]indole
PubChem CID171352477
Molecular FormulaC26H30F4N4
Molecular Weight474.55 g/mol
Exact Mass474.24
IUPAC Name5-fluoro-1-methyl-3-[[4-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]indole
SMILESCn1cc(CN2CCN(Cc3ccc(C(F)(F)F)cc3N3CCCC3)CC2)c2cc(F)ccc21
InChIInChI=1S/C26H30F4N4/c1-31-16-20(23-15-22(27)6-7-24(23)31)18-33-12-10-32(11-13-33)17-19-4-5-21(26(28,29)30)14-25(19)34-8-2-3-9-34/h4-7,14-16H,2-3,8-13,17-18H2,1H3
InChIKeyBMXIEWJCZURDLM-UHFFFAOYSA-N
XLogP5.25
TPSA14.65 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.55
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-1-methyl-3-[[4-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]indole?
The IUPAC name of 5-fluoro-1-methyl-3-[[4-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]indole (CID 171352477) is 5-fluoro-1-methyl-3-[[4-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]indole.
What is the SMILES notation for 5-fluoro-1-methyl-3-[[4-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]indole?
The canonical SMILES for 5-fluoro-1-methyl-3-[[4-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]indole is Cn1cc(CN2CCN(Cc3ccc(C(F)(F)F)cc3N3CCCC3)CC2)c2cc(F)ccc21.
What is the InChIKey of 5-fluoro-1-methyl-3-[[4-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]indole?
The InChIKey is BMXIEWJCZURDLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F4N4/c1-31-16-20(23-15-22(27)6-7-24(23)31)18-33-12-10-32(11-13-33)17-19-4-5-21(26(28,29)30)14-25(19)34-8-2-3-9-34/h4-7,14-16H,2-3,8-13,17-18H2,1H3.
What are the key properties of 5-fluoro-1-methyl-3-[[4-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]indole?
5-fluoro-1-methyl-3-[[4-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]indole has a molecular weight of 474.55 g/mol, XLogP of 5.25, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-1-methyl-3-[[4-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]indole is sourced from PubChem (CID 171352477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).