4-(5-piperidin-4-yl-3-propan-2-yl-1H-indol-2-yl)-3-(trifluoromethyl)pyridine-2-carbonitrile

C23H23F3N4 — CID 134329791

IUPAC4-(5-piperidin-4-yl-3-propan-2-yl-1H-indol-2-yl)-3-(trifluoromethyl)pyridine-2-carbonitrile
SMILESCC(C)c1c(-c2ccnc(C#N)c2C(F)(F)F)[nH]c2ccc(C3CCNCC3)cc12
InChIInChI=1S/C23H23F3N4/c1-13(2)20-17-11-15(14-5-8-28-9-6-14)3-4-18(17)30-22(20)16-7-10-29-19(12-27)21(16)23(24,25)26/h3-4,7,10-11,13-14,28,30H,5-6,8-9H2,1-2H3
InChIKeyKDUQRIBTNIQDMU-UHFFFAOYSA-N
MW412.46 g/mol
LogP5.71
Rot. Bonds3

About 4-(5-piperidin-4-yl-3-propan-2-yl-1H-indol-2-yl)-3-(trifluoromethyl)pyridine-2-carbonitrile

4-(5-piperidin-4-yl-3-propan-2-yl-1H-indol-2-yl)-3-(trifluoromethyl)pyridine-2-carbonitrile (PubChem CID 134329791) has the molecular formula C23H23F3N4 and a molecular weight of 412.46 g/mol. Its IUPAC name is 4-(5-piperidin-4-yl-3-propan-2-yl-1H-indol-2-yl)-3-(trifluoromethyl)pyridine-2-carbonitrile.

Molecular Properties

Compound Name4-(5-piperidin-4-yl-3-propan-2-yl-1H-indol-2-yl)-3-(trifluoromethyl)pyridine-2-carbonitrile
PubChem CID134329791
Molecular FormulaC23H23F3N4
Molecular Weight412.46 g/mol
Exact Mass412.19
IUPAC Name4-(5-piperidin-4-yl-3-propan-2-yl-1H-indol-2-yl)-3-(trifluoromethyl)pyridine-2-carbonitrile
SMILESCC(C)c1c(-c2ccnc(C#N)c2C(F)(F)F)[nH]c2ccc(C3CCNCC3)cc12
InChIInChI=1S/C23H23F3N4/c1-13(2)20-17-11-15(14-5-8-28-9-6-14)3-4-18(17)30-22(20)16-7-10-29-19(12-27)21(16)23(24,25)26/h3-4,7,10-11,13-14,28,30H,5-6,8-9H2,1-2H3
InChIKeyKDUQRIBTNIQDMU-UHFFFAOYSA-N
XLogP5.71
TPSA64.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.46
LogP ≤ 55.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(5-piperidin-4-yl-3-propan-2-yl-1H-indol-2-yl)-3-(trifluoromethyl)pyridine-2-carbonitrile?
The IUPAC name of 4-(5-piperidin-4-yl-3-propan-2-yl-1H-indol-2-yl)-3-(trifluoromethyl)pyridine-2-carbonitrile (CID 134329791) is 4-(5-piperidin-4-yl-3-propan-2-yl-1H-indol-2-yl)-3-(trifluoromethyl)pyridine-2-carbonitrile.
What is the SMILES notation for 4-(5-piperidin-4-yl-3-propan-2-yl-1H-indol-2-yl)-3-(trifluoromethyl)pyridine-2-carbonitrile?
The canonical SMILES for 4-(5-piperidin-4-yl-3-propan-2-yl-1H-indol-2-yl)-3-(trifluoromethyl)pyridine-2-carbonitrile is CC(C)c1c(-c2ccnc(C#N)c2C(F)(F)F)[nH]c2ccc(C3CCNCC3)cc12.
What is the InChIKey of 4-(5-piperidin-4-yl-3-propan-2-yl-1H-indol-2-yl)-3-(trifluoromethyl)pyridine-2-carbonitrile?
The InChIKey is KDUQRIBTNIQDMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N4/c1-13(2)20-17-11-15(14-5-8-28-9-6-14)3-4-18(17)30-22(20)16-7-10-29-19(12-27)21(16)23(24,25)26/h3-4,7,10-11,13-14,28,30H,5-6,8-9H2,1-2H3.
What are the key properties of 4-(5-piperidin-4-yl-3-propan-2-yl-1H-indol-2-yl)-3-(trifluoromethyl)pyridine-2-carbonitrile?
4-(5-piperidin-4-yl-3-propan-2-yl-1H-indol-2-yl)-3-(trifluoromethyl)pyridine-2-carbonitrile has a molecular weight of 412.46 g/mol, XLogP of 5.71, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-piperidin-4-yl-3-propan-2-yl-1H-indol-2-yl)-3-(trifluoromethyl)pyridine-2-carbonitrile is sourced from PubChem (CID 134329791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).