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

C33H28ClF5N6O2 — CID 176739356

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

1-[[2-[[(3R)-4-[(2R)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-3-fluoropiperidin-1-yl]methyl]-5-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-3-pyridinyl]methyl]cyclopropane-1-carbonitrile (PubChem CID 176739356) has the molecular formula C33H28ClF5N6O2 and a molecular weight of 671.07 g/mol. Its IUPAC name is 1-[[2-[[(3R)-4-[(2R)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-3-fluoropiperidin-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-[[(3R)-4-[(2R)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-3-fluoropiperidin-1-yl]methyl]-5-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-3-pyridinyl]methyl]cyclopropane-1-carbonitrile
• PubChem CID: 176739356
• Molecular Formula: C33H28ClF5N6O2
• Molecular Weight: 671.07 g/mol
• Exact Mass: 670.19
• IUPAC Name: 1-[[2-[[(3R)-4-[(2R)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-3-fluoropiperidin-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(C3CCN(Cc4ncc(-c5n[nH]c(C(F)(F)F)n5)cc4CC4(C#N)CC4)C[C@@H]3F)c2O1
• InChI: InChI=1S/C33H28ClF5N6O2/c1-31(23-6-5-20(34)12-24(23)35)46-27-4-2-3-22(28(27)47-31)21-7-10-45(15-25(21)36)16-26-18(13-32(17-40)8-9-32)11-19(14-41-26)29-42-30(44-43-29)33(37,38)39/h2-6,11-12,14,21,25H,7-10,13,15-16H2,1H3,(H,42,43,44)/t21?,25-,31+/m0/s1
• InChIKey: RZQSPUNGHJDDQG-BYWWVRHFSA-N
• XLogP: 7.50
• TPSA: 99.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	671.07
LogP ≤ 5	7.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[[2-[[(3R)-4-[(2R)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-3-fluoropiperidin-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-[[(3R)-4-[(2R)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-3-fluoropiperidin-1-yl]methyl]-5-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-3-pyridinyl]methyl]cyclopropane-1-carbonitrile (CID 176739356) is 1-[[2-[[(3R)-4-[(2R)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-3-fluoropiperidin-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-[[(3R)-4-[(2R)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-3-fluoropiperidin-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-[[(3R)-4-[(2R)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-3-fluoropiperidin-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(C3CCN(Cc4ncc(-c5n[nH]c(C(F)(F)F)n5)cc4CC4(C#N)CC4)C[C@@H]3F)c2O1.

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

The InChIKey is RZQSPUNGHJDDQG-BYWWVRHFSA-N. The full InChI is InChI=1S/C33H28ClF5N6O2/c1-31(23-6-5-20(34)12-24(23)35)46-27-4-2-3-22(28(27)47-31)21-7-10-45(15-25(21)36)16-26-18(13-32(17-40)8-9-32)11-19(14-41-26)29-42-30(44-43-29)33(37,38)39/h2-6,11-12,14,21,25H,7-10,13,15-16H2,1H3,(H,42,43,44)/t21?,25-,31+/m0/s1.

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

1-[[2-[[(3R)-4-[(2R)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-3-fluoropiperidin-1-yl]methyl]-5-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-3-pyridinyl]methyl]cyclopropane-1-carbonitrile has a molecular weight of 671.07 g/mol, XLogP of 7.50, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[2-[[(3R)-4-[(2R)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-3-fluoropiperidin-1-yl]methyl]-5-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-3-pyridinyl]methyl]cyclopropane-1-carbonitrile is sourced from PubChem (CID 176739356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).