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

C33H34ClF3N6O3 — CID 176739454

IUPAC2-[[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
SMILESCOCC1(Cc2cc(-c3n[nH]c(C(F)(F)F)n3)cnc2CN2CCC(c3cccc4c3O[C@@](C)(c3ccc(Cl)cn3)O4)CC2)CC1
InChIInChI=1S/C33H34ClF3N6O3/c1-31(27-7-6-23(34)17-39-27)45-26-5-3-4-24(28(26)46-31)20-8-12-43(13-9-20)18-25-21(15-32(10-11-32)19-44-2)14-22(16-38-25)29-40-30(42-41-29)33(35,36)37/h3-7,14,16-17,20H,8-13,15,18-19H2,1-2H3,(H,40,41,42)/t31-/m0/s1
InChIKeyFDIRNGTVTLDARM-HKBQPEDESA-N
MW655.12 g/mol
LogP6.93
Rot. Bonds9

About 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

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 (PubChem CID 176739454) has the molecular formula C33H34ClF3N6O3 and a molecular weight of 655.12 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[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
PubChem CID176739454
Molecular FormulaC33H34ClF3N6O3
Molecular Weight655.12 g/mol
Exact Mass654.23
IUPAC Name2-[[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
SMILESCOCC1(Cc2cc(-c3n[nH]c(C(F)(F)F)n3)cnc2CN2CCC(c3cccc4c3O[C@@](C)(c3ccc(Cl)cn3)O4)CC2)CC1
InChIInChI=1S/C33H34ClF3N6O3/c1-31(27-7-6-23(34)17-39-27)45-26-5-3-4-24(28(26)46-31)20-8-12-43(13-9-20)18-25-21(15-32(10-11-32)19-44-2)14-22(16-38-25)29-40-30(42-41-29)33(35,36)37/h3-7,14,16-17,20H,8-13,15,18-19H2,1-2H3,(H,40,41,42)/t31-/m0/s1
InChIKeyFDIRNGTVTLDARM-HKBQPEDESA-N
XLogP6.93
TPSA98.28 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.12
LogP ≤ 56.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COCC1(Cc2cc(-c3n[nH]c(C(F)(F)F)n3)cnc2CN2CCC(c3cccc4c3O[C@@](C)(c3ccc(Cl)cn3)O4)CC2)CC1.
What is the InChIKey of 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?
The InChIKey is FDIRNGTVTLDARM-HKBQPEDESA-N. The full InChI is InChI=1S/C33H34ClF3N6O3/c1-31(27-7-6-23(34)17-39-27)45-26-5-3-4-24(28(26)46-31)20-8-12-43(13-9-20)18-25-21(15-32(10-11-32)19-44-2)14-22(16-38-25)29-40-30(42-41-29)33(35,36)37/h3-7,14,16-17,20H,8-13,15,18-19H2,1-2H3,(H,40,41,42)/t31-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 655.12 g/mol, XLogP of 6.93, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 176739454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).