4-[(3R,4R)-4-[(5,7-dimethyl-1H-indol-4-yl)methyl]-1-(2,2,2-trifluoroethyl)piperidin-3-yl]benzonitrile

C25H26F3N3 — CID 169209600

IUPAC4-[(3R,4R)-4-[(5,7-dimethyl-1H-indol-4-yl)methyl]-1-(2,2,2-trifluoroethyl)piperidin-3-yl]benzonitrile
SMILESCc1cc(C)c2[nH]ccc2c1C[C@@H]1CCN(CC(F)(F)F)C[C@H]1c1ccc(C#N)cc1
InChIInChI=1S/C25H26F3N3/c1-16-11-17(2)24-21(7-9-30-24)22(16)12-20-8-10-31(15-25(26,27)28)14-23(20)19-5-3-18(13-29)4-6-19/h3-7,9,11,20,23,30H,8,10,12,14-15H2,1-2H3/t20-,23-/m0/s1
InChIKeyCPQSUYNRLKHLOI-REWPJTCUSA-N
MW425.50 g/mol
LogP5.87
Rot. Bonds4

About 4-[(3R,4R)-4-[(5,7-dimethyl-1H-indol-4-yl)methyl]-1-(2,2,2-trifluoroethyl)piperidin-3-yl]benzonitrile

4-[(3R,4R)-4-[(5,7-dimethyl-1H-indol-4-yl)methyl]-1-(2,2,2-trifluoroethyl)piperidin-3-yl]benzonitrile (PubChem CID 169209600) has the molecular formula C25H26F3N3 and a molecular weight of 425.50 g/mol. Its IUPAC name is 4-[(3R,4R)-4-[(5,7-dimethyl-1H-indol-4-yl)methyl]-1-(2,2,2-trifluoroethyl)piperidin-3-yl]benzonitrile.

Molecular Properties

Compound Name4-[(3R,4R)-4-[(5,7-dimethyl-1H-indol-4-yl)methyl]-1-(2,2,2-trifluoroethyl)piperidin-3-yl]benzonitrile
PubChem CID169209600
Molecular FormulaC25H26F3N3
Molecular Weight425.50 g/mol
Exact Mass425.21
IUPAC Name4-[(3R,4R)-4-[(5,7-dimethyl-1H-indol-4-yl)methyl]-1-(2,2,2-trifluoroethyl)piperidin-3-yl]benzonitrile
SMILESCc1cc(C)c2[nH]ccc2c1C[C@@H]1CCN(CC(F)(F)F)C[C@H]1c1ccc(C#N)cc1
InChIInChI=1S/C25H26F3N3/c1-16-11-17(2)24-21(7-9-30-24)22(16)12-20-8-10-31(15-25(26,27)28)14-23(20)19-5-3-18(13-29)4-6-19/h3-7,9,11,20,23,30H,8,10,12,14-15H2,1-2H3/t20-,23-/m0/s1
InChIKeyCPQSUYNRLKHLOI-REWPJTCUSA-N
XLogP5.87
TPSA42.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.50
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[(3R,4R)-4-[(5,7-dimethyl-1H-indol-4-yl)methyl]-1-(2,2,2-trifluoroethyl)piperidin-3-yl]benzonitrile?
The IUPAC name of 4-[(3R,4R)-4-[(5,7-dimethyl-1H-indol-4-yl)methyl]-1-(2,2,2-trifluoroethyl)piperidin-3-yl]benzonitrile (CID 169209600) is 4-[(3R,4R)-4-[(5,7-dimethyl-1H-indol-4-yl)methyl]-1-(2,2,2-trifluoroethyl)piperidin-3-yl]benzonitrile.
What is the SMILES notation for 4-[(3R,4R)-4-[(5,7-dimethyl-1H-indol-4-yl)methyl]-1-(2,2,2-trifluoroethyl)piperidin-3-yl]benzonitrile?
The canonical SMILES for 4-[(3R,4R)-4-[(5,7-dimethyl-1H-indol-4-yl)methyl]-1-(2,2,2-trifluoroethyl)piperidin-3-yl]benzonitrile is Cc1cc(C)c2[nH]ccc2c1C[C@@H]1CCN(CC(F)(F)F)C[C@H]1c1ccc(C#N)cc1.
What is the InChIKey of 4-[(3R,4R)-4-[(5,7-dimethyl-1H-indol-4-yl)methyl]-1-(2,2,2-trifluoroethyl)piperidin-3-yl]benzonitrile?
The InChIKey is CPQSUYNRLKHLOI-REWPJTCUSA-N. The full InChI is InChI=1S/C25H26F3N3/c1-16-11-17(2)24-21(7-9-30-24)22(16)12-20-8-10-31(15-25(26,27)28)14-23(20)19-5-3-18(13-29)4-6-19/h3-7,9,11,20,23,30H,8,10,12,14-15H2,1-2H3/t20-,23-/m0/s1.
What are the key properties of 4-[(3R,4R)-4-[(5,7-dimethyl-1H-indol-4-yl)methyl]-1-(2,2,2-trifluoroethyl)piperidin-3-yl]benzonitrile?
4-[(3R,4R)-4-[(5,7-dimethyl-1H-indol-4-yl)methyl]-1-(2,2,2-trifluoroethyl)piperidin-3-yl]benzonitrile has a molecular weight of 425.50 g/mol, XLogP of 5.87, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R,4R)-4-[(5,7-dimethyl-1H-indol-4-yl)methyl]-1-(2,2,2-trifluoroethyl)piperidin-3-yl]benzonitrile is sourced from PubChem (CID 169209600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).