1-[(3-fluorophenyl)methyl]-3-(1,1,1-trifluoro-2-hydroxy-5-phenylpentan-2-yl)indole-6-carbonitrile

C54H44F8N4O2 — CID 161190912

IUPAC1-[(3-fluorophenyl)methyl]-3-(1,1,1-trifluoro-2-hydroxy-5-phenylpentan-2-yl)indole-6-carbonitrile
SMILESN#Cc1ccc2c(C(O)(CCCc3ccccc3)C(F)(F)F)cn(Cc3cccc(F)c3)c2c1.N#Cc1ccc2c(C(O)(CCCc3ccccc3)C(F)(F)F)cn(Cc3cccc(F)c3)c2c1
InChIInChI=1S/2C27H22F4N2O/c2*28-22-10-4-8-21(14-22)17-33-18-24(23-12-11-20(16-32)15-25(23)33)26(34,27(29,30)31)13-5-9-19-6-2-1-3-7-19/h2*1-4,6-8,10-12,14-15,18,34H,5,9,13,17H2
InChIKeyUTSBRSHKZATLSK-UHFFFAOYSA-N
MW932.96 g/mol
LogP12.95
Rot. Bonds14

About 1-[(3-fluorophenyl)methyl]-3-(1,1,1-trifluoro-2-hydroxy-5-phenylpentan-2-yl)indole-6-carbonitrile

1-[(3-fluorophenyl)methyl]-3-(1,1,1-trifluoro-2-hydroxy-5-phenylpentan-2-yl)indole-6-carbonitrile (PubChem CID 161190912) has the molecular formula C54H44F8N4O2 and a molecular weight of 932.96 g/mol. Its IUPAC name is 1-[(3-fluorophenyl)methyl]-3-(1,1,1-trifluoro-2-hydroxy-5-phenylpentan-2-yl)indole-6-carbonitrile.

Molecular Properties

Compound Name1-[(3-fluorophenyl)methyl]-3-(1,1,1-trifluoro-2-hydroxy-5-phenylpentan-2-yl)indole-6-carbonitrile
PubChem CID161190912
Molecular FormulaC54H44F8N4O2
Molecular Weight932.96 g/mol
Exact Mass932.33
IUPAC Name1-[(3-fluorophenyl)methyl]-3-(1,1,1-trifluoro-2-hydroxy-5-phenylpentan-2-yl)indole-6-carbonitrile
SMILESN#Cc1ccc2c(C(O)(CCCc3ccccc3)C(F)(F)F)cn(Cc3cccc(F)c3)c2c1.N#Cc1ccc2c(C(O)(CCCc3ccccc3)C(F)(F)F)cn(Cc3cccc(F)c3)c2c1
InChIInChI=1S/2C27H22F4N2O/c2*28-22-10-4-8-21(14-22)17-33-18-24(23-12-11-20(16-32)15-25(23)33)26(34,27(29,30)31)13-5-9-19-6-2-1-3-7-19/h2*1-4,6-8,10-12,14-15,18,34H,5,9,13,17H2
InChIKeyUTSBRSHKZATLSK-UHFFFAOYSA-N
XLogP12.95
TPSA97.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500932.96
LogP ≤ 512.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-fluorophenyl)methyl]-3-(1,1,1-trifluoro-2-hydroxy-5-phenylpentan-2-yl)indole-6-carbonitrile?
The IUPAC name of 1-[(3-fluorophenyl)methyl]-3-(1,1,1-trifluoro-2-hydroxy-5-phenylpentan-2-yl)indole-6-carbonitrile (CID 161190912) is 1-[(3-fluorophenyl)methyl]-3-(1,1,1-trifluoro-2-hydroxy-5-phenylpentan-2-yl)indole-6-carbonitrile.
What is the SMILES notation for 1-[(3-fluorophenyl)methyl]-3-(1,1,1-trifluoro-2-hydroxy-5-phenylpentan-2-yl)indole-6-carbonitrile?
The canonical SMILES for 1-[(3-fluorophenyl)methyl]-3-(1,1,1-trifluoro-2-hydroxy-5-phenylpentan-2-yl)indole-6-carbonitrile is N#Cc1ccc2c(C(O)(CCCc3ccccc3)C(F)(F)F)cn(Cc3cccc(F)c3)c2c1.N#Cc1ccc2c(C(O)(CCCc3ccccc3)C(F)(F)F)cn(Cc3cccc(F)c3)c2c1.
What is the InChIKey of 1-[(3-fluorophenyl)methyl]-3-(1,1,1-trifluoro-2-hydroxy-5-phenylpentan-2-yl)indole-6-carbonitrile?
The InChIKey is UTSBRSHKZATLSK-UHFFFAOYSA-N. The full InChI is InChI=1S/2C27H22F4N2O/c2*28-22-10-4-8-21(14-22)17-33-18-24(23-12-11-20(16-32)15-25(23)33)26(34,27(29,30)31)13-5-9-19-6-2-1-3-7-19/h2*1-4,6-8,10-12,14-15,18,34H,5,9,13,17H2.
What are the key properties of 1-[(3-fluorophenyl)methyl]-3-(1,1,1-trifluoro-2-hydroxy-5-phenylpentan-2-yl)indole-6-carbonitrile?
1-[(3-fluorophenyl)methyl]-3-(1,1,1-trifluoro-2-hydroxy-5-phenylpentan-2-yl)indole-6-carbonitrile has a molecular weight of 932.96 g/mol, XLogP of 12.95, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-fluorophenyl)methyl]-3-(1,1,1-trifluoro-2-hydroxy-5-phenylpentan-2-yl)indole-6-carbonitrile is sourced from PubChem (CID 161190912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).