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

C33H33ClF4N6O2 — CID 176655626

IUPAC2-[[4-[(2S)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-(3-methylpyrrolidin-1-yl)-5-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyridine
SMILESCC1CCN(c2cc(-c3n[nH]c(C(F)(F)F)n3)cnc2CN2CCC(c3cccc4c3O[C@@](C)(c3ccc(Cl)cc3F)O4)CC2)C1
InChIInChI=1S/C33H33ClF4N6O2/c1-19-8-13-44(17-19)27-14-21(30-40-31(42-41-30)33(36,37)38)16-39-26(27)18-43-11-9-20(10-12-43)23-4-3-5-28-29(23)46-32(2,45-28)24-7-6-22(34)15-25(24)35/h3-7,14-16,19-20H,8-13,17-18H2,1-2H3,(H,40,41,42)/t19?,32-/m0/s1
InChIKeyUTTNCUWQZTXBPY-IQHCGUAMSA-N
MW657.11 g/mol
LogP7.55
Rot. Bonds6

About 2-[[4-[(2S)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-(3-methylpyrrolidin-1-yl)-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-(3-methylpyrrolidin-1-yl)-5-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyridine (PubChem CID 176655626) has the molecular formula C33H33ClF4N6O2 and a molecular weight of 657.11 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-(3-methylpyrrolidin-1-yl)-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-(3-methylpyrrolidin-1-yl)-5-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyridine
PubChem CID176655626
Molecular FormulaC33H33ClF4N6O2
Molecular Weight657.11 g/mol
Exact Mass656.23
IUPAC Name2-[[4-[(2S)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-(3-methylpyrrolidin-1-yl)-5-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyridine
SMILESCC1CCN(c2cc(-c3n[nH]c(C(F)(F)F)n3)cnc2CN2CCC(c3cccc4c3O[C@@](C)(c3ccc(Cl)cc3F)O4)CC2)C1
InChIInChI=1S/C33H33ClF4N6O2/c1-19-8-13-44(17-19)27-14-21(30-40-31(42-41-30)33(36,37)38)16-39-26(27)18-43-11-9-20(10-12-43)23-4-3-5-28-29(23)46-32(2,45-28)24-7-6-22(34)15-25(24)35/h3-7,14-16,19-20H,8-13,17-18H2,1-2H3,(H,40,41,42)/t19?,32-/m0/s1
InChIKeyUTTNCUWQZTXBPY-IQHCGUAMSA-N
XLogP7.55
TPSA79.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.11
LogP ≤ 57.55
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-(3-methylpyrrolidin-1-yl)-5-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyridine with MolForge

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Related Compounds

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
2-[[4-[(2S)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-[(2R)-2-methoxypropyl]-5-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyridine
CID 168817212
3-[[4-[(2R)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-4-methyl-6-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyridazine
CID 176739416
2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-5-(2H-tetrazol-5-yl)-3-(trifluoromethyl)pyridine
CID 176739427
1-[[2-[[4-[(2S)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-6-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]imidazo[4,5-b]pyridin-3-yl]methyl]cyclobutane-1-carbonitrile
CID 167010560
2-[[4-[(2S)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-methyl-5-[5-(oxan-3-yl)-1H-1,2,4-triazol-3-yl]pyridine
CID 176769187
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
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
2-[[4-[(2S)-2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-[[1-(methoxymethyl)cyclopropyl]methyl]-5-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyridine
CID 176739454
2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-(2-methoxypropyl)-6-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]imidazo[4,5-c]pyridine
CID 167011125
6-[[4-[(2S)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-7-[(2R)-2-methoxypropyl]-3-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]imidazo[4,5-c]pyridazine
CID 169090787
3-[6-[[4-[(2R)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-5-[(1-cyanocyclopropyl)methyl]-3-pyridinyl]-N-methyl-1H-1,2,4-triazole-5-carboxamide
CID 176769201

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-(3-methylpyrrolidin-1-yl)-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-(3-methylpyrrolidin-1-yl)-5-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyridine (CID 176655626) is 2-[[4-[(2S)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-(3-methylpyrrolidin-1-yl)-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-(3-methylpyrrolidin-1-yl)-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-(3-methylpyrrolidin-1-yl)-5-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyridine is CC1CCN(c2cc(-c3n[nH]c(C(F)(F)F)n3)cnc2CN2CCC(c3cccc4c3O[C@@](C)(c3ccc(Cl)cc3F)O4)CC2)C1.
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-(3-methylpyrrolidin-1-yl)-5-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyridine?
The InChIKey is UTTNCUWQZTXBPY-IQHCGUAMSA-N. The full InChI is InChI=1S/C33H33ClF4N6O2/c1-19-8-13-44(17-19)27-14-21(30-40-31(42-41-30)33(36,37)38)16-39-26(27)18-43-11-9-20(10-12-43)23-4-3-5-28-29(23)46-32(2,45-28)24-7-6-22(34)15-25(24)35/h3-7,14-16,19-20H,8-13,17-18H2,1-2H3,(H,40,41,42)/t19?,32-/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-(3-methylpyrrolidin-1-yl)-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-(3-methylpyrrolidin-1-yl)-5-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyridine has a molecular weight of 657.11 g/mol, XLogP of 7.55, 6 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-(3-methylpyrrolidin-1-yl)-5-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyridine is sourced from PubChem (CID 176655626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).