2-[[4-[(2S)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-(oxetan-3-ylmethyl)-5-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyridine

C32H30ClF4N5O3 — CID 168817336

IUPAC2-[[4-[(2S)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-(oxetan-3-ylmethyl)-5-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyridine
SMILESC[C@]1(c2ccc(Cl)cc2F)Oc2cccc(C3CCN(Cc4ncc(-c5n[nH]c(C(F)(F)F)n5)cc4CC4COC4)CC3)c2O1
InChIInChI=1S/C32H30ClF4N5O3/c1-31(24-6-5-22(33)13-25(24)34)44-27-4-2-3-23(28(27)45-31)19-7-9-42(10-8-19)15-26-20(11-18-16-43-17-18)12-21(14-38-26)29-39-30(41-40-29)32(35,36)37/h2-6,12-14,18-19H,7-11,15-17H2,1H3,(H,39,40,41)/t31-/m0/s1
InChIKeyHMHGRHGFZOAWHA-HKBQPEDESA-N
MW644.07 g/mol
LogP6.89
Rot. Bonds7

About 2-[[4-[(2S)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-(oxetan-3-ylmethyl)-5-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyridine

2-[[4-[(2S)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-(oxetan-3-ylmethyl)-5-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyridine (PubChem CID 168817336) has the molecular formula C32H30ClF4N5O3 and a molecular weight of 644.07 g/mol. Its IUPAC name is 2-[[4-[(2S)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-(oxetan-3-ylmethyl)-5-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyridine.

Molecular Properties

Compound Name2-[[4-[(2S)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-(oxetan-3-ylmethyl)-5-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyridine
PubChem CID168817336
Molecular FormulaC32H30ClF4N5O3
Molecular Weight644.07 g/mol
Exact Mass643.20
IUPAC Name2-[[4-[(2S)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-(oxetan-3-ylmethyl)-5-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyridine
SMILESC[C@]1(c2ccc(Cl)cc2F)Oc2cccc(C3CCN(Cc4ncc(-c5n[nH]c(C(F)(F)F)n5)cc4CC4COC4)CC3)c2O1
InChIInChI=1S/C32H30ClF4N5O3/c1-31(24-6-5-22(33)13-25(24)34)44-27-4-2-3-23(28(27)45-31)19-7-9-42(10-8-19)15-26-20(11-18-16-43-17-18)12-21(14-38-26)29-39-30(41-40-29)32(35,36)37/h2-6,12-14,18-19H,7-11,15-17H2,1H3,(H,39,40,41)/t31-/m0/s1
InChIKeyHMHGRHGFZOAWHA-HKBQPEDESA-N
XLogP6.89
TPSA85.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.07
LogP ≤ 56.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[[4-[(2S)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-(oxetan-3-ylmethyl)-5-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(2S)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-(oxetan-3-ylmethyl)-5-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyridine?
The IUPAC name of 2-[[4-[(2S)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-(oxetan-3-ylmethyl)-5-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyridine (CID 168817336) is 2-[[4-[(2S)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-(oxetan-3-ylmethyl)-5-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyridine.
What is the SMILES notation for 2-[[4-[(2S)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-(oxetan-3-ylmethyl)-5-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyridine?
The canonical SMILES for 2-[[4-[(2S)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-(oxetan-3-ylmethyl)-5-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyridine is C[C@]1(c2ccc(Cl)cc2F)Oc2cccc(C3CCN(Cc4ncc(-c5n[nH]c(C(F)(F)F)n5)cc4CC4COC4)CC3)c2O1.
What is the InChIKey of 2-[[4-[(2S)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-(oxetan-3-ylmethyl)-5-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyridine?
The InChIKey is HMHGRHGFZOAWHA-HKBQPEDESA-N. The full InChI is InChI=1S/C32H30ClF4N5O3/c1-31(24-6-5-22(33)13-25(24)34)44-27-4-2-3-23(28(27)45-31)19-7-9-42(10-8-19)15-26-20(11-18-16-43-17-18)12-21(14-38-26)29-39-30(41-40-29)32(35,36)37/h2-6,12-14,18-19H,7-11,15-17H2,1H3,(H,39,40,41)/t31-/m0/s1.
What are the key properties of 2-[[4-[(2S)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-(oxetan-3-ylmethyl)-5-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyridine?
2-[[4-[(2S)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-(oxetan-3-ylmethyl)-5-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyridine has a molecular weight of 644.07 g/mol, XLogP of 6.89, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(2S)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-(oxetan-3-ylmethyl)-5-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyridine is sourced from PubChem (CID 168817336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).