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

C33H35ClFN5O3 — CID 176769187

IUPAC2-[[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
SMILESCc1cc(-c2n[nH]c(C3CCCOC3)n2)cnc1CN1CCC(c2cccc3c2O[C@@](C)(c2ccc(Cl)cc2F)O3)CC1
InChIInChI=1S/C33H35ClFN5O3/c1-20-15-23(32-37-31(38-39-32)22-5-4-14-41-19-22)17-36-28(20)18-40-12-10-21(11-13-40)25-6-3-7-29-30(25)43-33(2,42-29)26-9-8-24(34)16-27(26)35/h3,6-9,15-17,21-22H,4-5,10-14,18-19H2,1-2H3,(H,37,38,39)/t22?,33-/m0/s1
InChIKeyUOPLBYXIILREAV-HUXBHJFZSA-N
MW604.13 g/mol
LogP6.89
Rot. Bonds6

About 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

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 (PubChem CID 176769187) has the molecular formula C33H35ClFN5O3 and a molecular weight of 604.13 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-methyl-5-[5-(oxan-3-yl)-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-methyl-5-[5-(oxan-3-yl)-1H-1,2,4-triazol-3-yl]pyridine
PubChem CID176769187
Molecular FormulaC33H35ClFN5O3
Molecular Weight604.13 g/mol
Exact Mass603.24
IUPAC Name2-[[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
SMILESCc1cc(-c2n[nH]c(C3CCCOC3)n2)cnc1CN1CCC(c2cccc3c2O[C@@](C)(c2ccc(Cl)cc2F)O3)CC1
InChIInChI=1S/C33H35ClFN5O3/c1-20-15-23(32-37-31(38-39-32)22-5-4-14-41-19-22)17-36-28(20)18-40-12-10-21(11-13-40)25-6-3-7-29-30(25)43-33(2,42-29)26-9-8-24(34)16-27(26)35/h3,6-9,15-17,21-22H,4-5,10-14,18-19H2,1-2H3,(H,37,38,39)/t22?,33-/m0/s1
InChIKeyUOPLBYXIILREAV-HUXBHJFZSA-N
XLogP6.89
TPSA85.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.13
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-methyl-5-[5-(oxan-3-yl)-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-methyl-5-[5-(oxan-3-yl)-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-methyl-5-[5-(oxan-3-yl)-1H-1,2,4-triazol-3-yl]pyridine (CID 176769187) is 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.
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-methyl-5-[5-(oxan-3-yl)-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-methyl-5-[5-(oxan-3-yl)-1H-1,2,4-triazol-3-yl]pyridine is Cc1cc(-c2n[nH]c(C3CCCOC3)n2)cnc1CN1CCC(c2cccc3c2O[C@@](C)(c2ccc(Cl)cc2F)O3)CC1.
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-methyl-5-[5-(oxan-3-yl)-1H-1,2,4-triazol-3-yl]pyridine?
The InChIKey is UOPLBYXIILREAV-HUXBHJFZSA-N. The full InChI is InChI=1S/C33H35ClFN5O3/c1-20-15-23(32-37-31(38-39-32)22-5-4-14-41-19-22)17-36-28(20)18-40-12-10-21(11-13-40)25-6-3-7-29-30(25)43-33(2,42-29)26-9-8-24(34)16-27(26)35/h3,6-9,15-17,21-22H,4-5,10-14,18-19H2,1-2H3,(H,37,38,39)/t22?,33-/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-methyl-5-[5-(oxan-3-yl)-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-methyl-5-[5-(oxan-3-yl)-1H-1,2,4-triazol-3-yl]pyridine has a molecular weight of 604.13 g/mol, XLogP of 6.89, 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-methyl-5-[5-(oxan-3-yl)-1H-1,2,4-triazol-3-yl]pyridine is sourced from PubChem (CID 176769187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).