3-fluoro-4-[(2S)-4-[1-[[3-(2-methoxyethyl)-5-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-2-pyridinyl]methyl]piperidin-4-yl]-2-methyl-1,3-benzodioxol-2-yl]benzonitrile

C32H30F4N6O3 — CID 163811888

IUPAC3-fluoro-4-[(2S)-4-[1-[[3-(2-methoxyethyl)-5-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-2-pyridinyl]methyl]piperidin-4-yl]-2-methyl-1,3-benzodioxol-2-yl]benzonitrile
SMILESCOCCc1cc(-c2n[nH]c(C(F)(F)F)n2)cnc1CN1CCC(c2cccc3c2O[C@@](C)(c2ccc(C#N)cc2F)O3)CC1
InChIInChI=1S/C32H30F4N6O3/c1-31(24-7-6-19(16-37)14-25(24)33)44-27-5-3-4-23(28(27)45-31)20-8-11-42(12-9-20)18-26-21(10-13-43-2)15-22(17-38-26)29-39-30(41-40-29)32(34,35)36/h3-7,14-15,17,20H,8-13,18H2,1-2H3,(H,39,40,41)/t31-/m0/s1
InChIKeyNNZHLKJPYFETTO-HKBQPEDESA-N
MW622.62 g/mol
LogP6.11
Rot. Bonds8

About 3-fluoro-4-[(2S)-4-[1-[[3-(2-methoxyethyl)-5-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-2-pyridinyl]methyl]piperidin-4-yl]-2-methyl-1,3-benzodioxol-2-yl]benzonitrile

3-fluoro-4-[(2S)-4-[1-[[3-(2-methoxyethyl)-5-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-2-pyridinyl]methyl]piperidin-4-yl]-2-methyl-1,3-benzodioxol-2-yl]benzonitrile (PubChem CID 163811888) has the molecular formula C32H30F4N6O3 and a molecular weight of 622.62 g/mol. Its IUPAC name is 3-fluoro-4-[(2S)-4-[1-[[3-(2-methoxyethyl)-5-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-2-pyridinyl]methyl]piperidin-4-yl]-2-methyl-1,3-benzodioxol-2-yl]benzonitrile.

Molecular Properties

Compound Name3-fluoro-4-[(2S)-4-[1-[[3-(2-methoxyethyl)-5-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-2-pyridinyl]methyl]piperidin-4-yl]-2-methyl-1,3-benzodioxol-2-yl]benzonitrile
PubChem CID163811888
Molecular FormulaC32H30F4N6O3
Molecular Weight622.62 g/mol
Exact Mass622.23
IUPAC Name3-fluoro-4-[(2S)-4-[1-[[3-(2-methoxyethyl)-5-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-2-pyridinyl]methyl]piperidin-4-yl]-2-methyl-1,3-benzodioxol-2-yl]benzonitrile
SMILESCOCCc1cc(-c2n[nH]c(C(F)(F)F)n2)cnc1CN1CCC(c2cccc3c2O[C@@](C)(c2ccc(C#N)cc2F)O3)CC1
InChIInChI=1S/C32H30F4N6O3/c1-31(24-7-6-19(16-37)14-25(24)33)44-27-5-3-4-23(28(27)45-31)20-8-11-42(12-9-20)18-26-21(10-13-43-2)15-22(17-38-26)29-39-30(41-40-29)32(34,35)36/h3-7,14-15,17,20H,8-13,18H2,1-2H3,(H,39,40,41)/t31-/m0/s1
InChIKeyNNZHLKJPYFETTO-HKBQPEDESA-N
XLogP6.11
TPSA109.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.62
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-fluoro-4-[(2S)-4-[1-[[3-(2-methoxyethyl)-5-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-2-pyridinyl]methyl]piperidin-4-yl]-2-methyl-1,3-benzodioxol-2-yl]benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[(2S)-4-[1-[[3-(2-methoxyethyl)-5-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-2-pyridinyl]methyl]piperidin-4-yl]-2-methyl-1,3-benzodioxol-2-yl]benzonitrile?
The IUPAC name of 3-fluoro-4-[(2S)-4-[1-[[3-(2-methoxyethyl)-5-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-2-pyridinyl]methyl]piperidin-4-yl]-2-methyl-1,3-benzodioxol-2-yl]benzonitrile (CID 163811888) is 3-fluoro-4-[(2S)-4-[1-[[3-(2-methoxyethyl)-5-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-2-pyridinyl]methyl]piperidin-4-yl]-2-methyl-1,3-benzodioxol-2-yl]benzonitrile.
What is the SMILES notation for 3-fluoro-4-[(2S)-4-[1-[[3-(2-methoxyethyl)-5-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-2-pyridinyl]methyl]piperidin-4-yl]-2-methyl-1,3-benzodioxol-2-yl]benzonitrile?
The canonical SMILES for 3-fluoro-4-[(2S)-4-[1-[[3-(2-methoxyethyl)-5-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-2-pyridinyl]methyl]piperidin-4-yl]-2-methyl-1,3-benzodioxol-2-yl]benzonitrile is COCCc1cc(-c2n[nH]c(C(F)(F)F)n2)cnc1CN1CCC(c2cccc3c2O[C@@](C)(c2ccc(C#N)cc2F)O3)CC1.
What is the InChIKey of 3-fluoro-4-[(2S)-4-[1-[[3-(2-methoxyethyl)-5-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-2-pyridinyl]methyl]piperidin-4-yl]-2-methyl-1,3-benzodioxol-2-yl]benzonitrile?
The InChIKey is NNZHLKJPYFETTO-HKBQPEDESA-N. The full InChI is InChI=1S/C32H30F4N6O3/c1-31(24-7-6-19(16-37)14-25(24)33)44-27-5-3-4-23(28(27)45-31)20-8-11-42(12-9-20)18-26-21(10-13-43-2)15-22(17-38-26)29-39-30(41-40-29)32(34,35)36/h3-7,14-15,17,20H,8-13,18H2,1-2H3,(H,39,40,41)/t31-/m0/s1.
What are the key properties of 3-fluoro-4-[(2S)-4-[1-[[3-(2-methoxyethyl)-5-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-2-pyridinyl]methyl]piperidin-4-yl]-2-methyl-1,3-benzodioxol-2-yl]benzonitrile?
3-fluoro-4-[(2S)-4-[1-[[3-(2-methoxyethyl)-5-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-2-pyridinyl]methyl]piperidin-4-yl]-2-methyl-1,3-benzodioxol-2-yl]benzonitrile has a molecular weight of 622.62 g/mol, XLogP of 6.11, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[(2S)-4-[1-[[3-(2-methoxyethyl)-5-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-2-pyridinyl]methyl]piperidin-4-yl]-2-methyl-1,3-benzodioxol-2-yl]benzonitrile is sourced from PubChem (CID 163811888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).