1-[[2-[[(4R)-4-[(2S)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-3,3-difluoropiperidin-1-yl]methyl]-5-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-3-pyridinyl]methyl]cyclopropane-1-carbonitrile

C33H27ClF6N6O2 — CID 176739384

About 1-[[2-[[(4R)-4-[(2S)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-3,3-difluoropiperidin-1-yl]methyl]-5-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-3-pyridinyl]methyl]cyclopropane-1-carbonitrile

1-[[2-[[(4R)-4-[(2S)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-3,3-difluoropiperidin-1-yl]methyl]-5-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-3-pyridinyl]methyl]cyclopropane-1-carbonitrile (PubChem CID 176739384) has the molecular formula C33H27ClF6N6O2 and a molecular weight of 689.06 g/mol. Its IUPAC name is 1-[[2-[[(4R)-4-[(2S)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-3,3-difluoropiperidin-1-yl]methyl]-5-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-3-pyridinyl]methyl]cyclopropane-1-carbonitrile.

Molecular Properties

• Compound Name: 1-[[2-[[(4R)-4-[(2S)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-3,3-difluoropiperidin-1-yl]methyl]-5-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-3-pyridinyl]methyl]cyclopropane-1-carbonitrile
• PubChem CID: 176739384
• Molecular Formula: C33H27ClF6N6O2
• Molecular Weight: 689.06 g/mol
• Exact Mass: 688.18
• IUPAC Name: 1-[[2-[[(4R)-4-[(2S)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-3,3-difluoropiperidin-1-yl]methyl]-5-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-3-pyridinyl]methyl]cyclopropane-1-carbonitrile
• SMILES: C[C@]1(c2ccc(Cl)cc2F)Oc2cccc([C@H]3CCN(Cc4ncc(-c5n[nH]c(C(F)(F)F)n5)cc4CC4(C#N)CC4)CC3(F)F)c2O1
• InChI: InChI=1S/C33H27ClF6N6O2/c1-30(23-6-5-20(34)12-24(23)35)47-26-4-2-3-21(27(26)48-30)22-7-10-46(17-32(22,36)37)15-25-18(13-31(16-41)8-9-31)11-19(14-42-25)28-43-29(45-44-28)33(38,39)40/h2-6,11-12,14,22H,7-10,13,15,17H2,1H3,(H,43,44,45)/t22-,30+/m1/s1
• InChIKey: GWXSOCNGPUFQJB-RCRUUEGKSA-N
• XLogP: 7.79
• TPSA: 99.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	689.06
LogP ≤ 5	7.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[[2-[[(4R)-4-[(2S)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-3,3-difluoropiperidin-1-yl]methyl]-5-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-3-pyridinyl]methyl]cyclopropane-1-carbonitrile?

The IUPAC name of 1-[[2-[[(4R)-4-[(2S)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-3,3-difluoropiperidin-1-yl]methyl]-5-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-3-pyridinyl]methyl]cyclopropane-1-carbonitrile (CID 176739384) is 1-[[2-[[(4R)-4-[(2S)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-3,3-difluoropiperidin-1-yl]methyl]-5-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-3-pyridinyl]methyl]cyclopropane-1-carbonitrile.

What is the SMILES notation for 1-[[2-[[(4R)-4-[(2S)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-3,3-difluoropiperidin-1-yl]methyl]-5-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-3-pyridinyl]methyl]cyclopropane-1-carbonitrile?

The canonical SMILES for 1-[[2-[[(4R)-4-[(2S)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-3,3-difluoropiperidin-1-yl]methyl]-5-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-3-pyridinyl]methyl]cyclopropane-1-carbonitrile is C[C@]1(c2ccc(Cl)cc2F)Oc2cccc([C@H]3CCN(Cc4ncc(-c5n[nH]c(C(F)(F)F)n5)cc4CC4(C#N)CC4)CC3(F)F)c2O1.

What is the InChIKey of 1-[[2-[[(4R)-4-[(2S)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-3,3-difluoropiperidin-1-yl]methyl]-5-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-3-pyridinyl]methyl]cyclopropane-1-carbonitrile?

The InChIKey is GWXSOCNGPUFQJB-RCRUUEGKSA-N. The full InChI is InChI=1S/C33H27ClF6N6O2/c1-30(23-6-5-20(34)12-24(23)35)47-26-4-2-3-21(27(26)48-30)22-7-10-46(17-32(22,36)37)15-25-18(13-31(16-41)8-9-31)11-19(14-42-25)28-43-29(45-44-28)33(38,39)40/h2-6,11-12,14,22H,7-10,13,15,17H2,1H3,(H,43,44,45)/t22-,30+/m1/s1.

What are the key properties of 1-[[2-[[(4R)-4-[(2S)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-3,3-difluoropiperidin-1-yl]methyl]-5-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-3-pyridinyl]methyl]cyclopropane-1-carbonitrile?

1-[[2-[[(4R)-4-[(2S)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-3,3-difluoropiperidin-1-yl]methyl]-5-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-3-pyridinyl]methyl]cyclopropane-1-carbonitrile has a molecular weight of 689.06 g/mol, XLogP of 7.79, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[2-[[(4R)-4-[(2S)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-3,3-difluoropiperidin-1-yl]methyl]-5-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-3-pyridinyl]methyl]cyclopropane-1-carbonitrile is sourced from PubChem (CID 176739384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).