5,7-dimethyl-4-[[(3R,4R)-3-(4-pyrazol-1-ylphenyl)-1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]-1H-indole

C27H29F3N4 — CID 169209546

IUPAC5,7-dimethyl-4-[[(3R,4R)-3-(4-pyrazol-1-ylphenyl)-1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]-1H-indole
SMILESCc1cc(C)c2[nH]ccc2c1C[C@@H]1CCN(CC(F)(F)F)C[C@H]1c1ccc(-n2cccn2)cc1
InChIInChI=1S/C27H29F3N4/c1-18-14-19(2)26-23(8-11-31-26)24(18)15-21-9-13-33(17-27(28,29)30)16-25(21)20-4-6-22(7-5-20)34-12-3-10-32-34/h3-8,10-12,14,21,25,31H,9,13,15-17H2,1-2H3/t21-,25-/m0/s1
InChIKeyOANFIRMFNBUIGM-OFVILXPXSA-N
MW466.55 g/mol
LogP6.18
Rot. Bonds5

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

5,7-dimethyl-4-[[(3R,4R)-3-(4-pyrazol-1-ylphenyl)-1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]-1H-indole (PubChem CID 169209546) has the molecular formula C27H29F3N4 and a molecular weight of 466.55 g/mol. Its IUPAC name is 5,7-dimethyl-4-[[(3R,4R)-3-(4-pyrazol-1-ylphenyl)-1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]-1H-indole.

Molecular Properties

Compound Name5,7-dimethyl-4-[[(3R,4R)-3-(4-pyrazol-1-ylphenyl)-1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]-1H-indole
PubChem CID169209546
Molecular FormulaC27H29F3N4
Molecular Weight466.55 g/mol
Exact Mass466.23
IUPAC Name5,7-dimethyl-4-[[(3R,4R)-3-(4-pyrazol-1-ylphenyl)-1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]-1H-indole
SMILESCc1cc(C)c2[nH]ccc2c1C[C@@H]1CCN(CC(F)(F)F)C[C@H]1c1ccc(-n2cccn2)cc1
InChIInChI=1S/C27H29F3N4/c1-18-14-19(2)26-23(8-11-31-26)24(18)15-21-9-13-33(17-27(28,29)30)16-25(21)20-4-6-22(7-5-20)34-12-3-10-32-34/h3-8,10-12,14,21,25,31H,9,13,15-17H2,1-2H3/t21-,25-/m0/s1
InChIKeyOANFIRMFNBUIGM-OFVILXPXSA-N
XLogP6.18
TPSA36.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.55
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5,7-dimethyl-4-[[(3R,4R)-3-(4-pyrazol-1-ylphenyl)-1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]-1H-indole?
The IUPAC name of 5,7-dimethyl-4-[[(3R,4R)-3-(4-pyrazol-1-ylphenyl)-1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]-1H-indole (CID 169209546) is 5,7-dimethyl-4-[[(3R,4R)-3-(4-pyrazol-1-ylphenyl)-1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]-1H-indole.
What is the SMILES notation for 5,7-dimethyl-4-[[(3R,4R)-3-(4-pyrazol-1-ylphenyl)-1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]-1H-indole?
The canonical SMILES for 5,7-dimethyl-4-[[(3R,4R)-3-(4-pyrazol-1-ylphenyl)-1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]-1H-indole is Cc1cc(C)c2[nH]ccc2c1C[C@@H]1CCN(CC(F)(F)F)C[C@H]1c1ccc(-n2cccn2)cc1.
What is the InChIKey of 5,7-dimethyl-4-[[(3R,4R)-3-(4-pyrazol-1-ylphenyl)-1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]-1H-indole?
The InChIKey is OANFIRMFNBUIGM-OFVILXPXSA-N. The full InChI is InChI=1S/C27H29F3N4/c1-18-14-19(2)26-23(8-11-31-26)24(18)15-21-9-13-33(17-27(28,29)30)16-25(21)20-4-6-22(7-5-20)34-12-3-10-32-34/h3-8,10-12,14,21,25,31H,9,13,15-17H2,1-2H3/t21-,25-/m0/s1.
What are the key properties of 5,7-dimethyl-4-[[(3R,4R)-3-(4-pyrazol-1-ylphenyl)-1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]-1H-indole?
5,7-dimethyl-4-[[(3R,4R)-3-(4-pyrazol-1-ylphenyl)-1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]-1H-indole has a molecular weight of 466.55 g/mol, XLogP of 6.18, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dimethyl-4-[[(3R,4R)-3-(4-pyrazol-1-ylphenyl)-1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]-1H-indole is sourced from PubChem (CID 169209546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).