4-[[3-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]indol-1-yl]methyl]benzonitrile

C27H23F3N4 — CID 59240636

IUPAC4-[[3-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]indol-1-yl]methyl]benzonitrile
SMILESN#Cc1ccc(Cn2cc(C3CCN(c4ccc(C(F)(F)F)cn4)CC3)c3ccccc32)cc1
InChIInChI=1S/C27H23F3N4/c28-27(29,30)22-9-10-26(32-16-22)33-13-11-21(12-14-33)24-18-34(25-4-2-1-3-23(24)25)17-20-7-5-19(15-31)6-8-20/h1-10,16,18,21H,11-14,17H2
InChIKeyOCQPIQBCASYCLD-UHFFFAOYSA-N
MW460.50 g/mol
LogP6.36
Rot. Bonds4

About 4-[[3-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]indol-1-yl]methyl]benzonitrile

4-[[3-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]indol-1-yl]methyl]benzonitrile (PubChem CID 59240636) has the molecular formula C27H23F3N4 and a molecular weight of 460.50 g/mol. Its IUPAC name is 4-[[3-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]indol-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[3-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]indol-1-yl]methyl]benzonitrile
PubChem CID59240636
Molecular FormulaC27H23F3N4
Molecular Weight460.50 g/mol
Exact Mass460.19
IUPAC Name4-[[3-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]indol-1-yl]methyl]benzonitrile
SMILESN#Cc1ccc(Cn2cc(C3CCN(c4ccc(C(F)(F)F)cn4)CC3)c3ccccc32)cc1
InChIInChI=1S/C27H23F3N4/c28-27(29,30)22-9-10-26(32-16-22)33-13-11-21(12-14-33)24-18-34(25-4-2-1-3-23(24)25)17-20-7-5-19(15-31)6-8-20/h1-10,16,18,21H,11-14,17H2
InChIKeyOCQPIQBCASYCLD-UHFFFAOYSA-N
XLogP6.36
TPSA44.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.50
LogP ≤ 56.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]indol-1-yl]methyl]benzonitrile?
The IUPAC name of 4-[[3-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]indol-1-yl]methyl]benzonitrile (CID 59240636) is 4-[[3-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]indol-1-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[3-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]indol-1-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[3-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]indol-1-yl]methyl]benzonitrile is N#Cc1ccc(Cn2cc(C3CCN(c4ccc(C(F)(F)F)cn4)CC3)c3ccccc32)cc1.
What is the InChIKey of 4-[[3-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]indol-1-yl]methyl]benzonitrile?
The InChIKey is OCQPIQBCASYCLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F3N4/c28-27(29,30)22-9-10-26(32-16-22)33-13-11-21(12-14-33)24-18-34(25-4-2-1-3-23(24)25)17-20-7-5-19(15-31)6-8-20/h1-10,16,18,21H,11-14,17H2.
What are the key properties of 4-[[3-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]indol-1-yl]methyl]benzonitrile?
4-[[3-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]indol-1-yl]methyl]benzonitrile has a molecular weight of 460.50 g/mol, XLogP of 6.36, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]indol-1-yl]methyl]benzonitrile is sourced from PubChem (CID 59240636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).