[2-[4-[[(2S,5R)-5-[[4-(2,2-difluoroethoxy)-2-pyridinyl]oxy]-1-[2-(triazol-2-yl)benzoyl]piperidin-2-yl]methoxy]triazol-2-yl]phenyl]-[(2S,5R)-2-(hydroxymethyl)-5-[(4-methyl-2-pyridinyl)oxy]piperidin-1-yl]methanone

C43H44F2N10O7 — CID 145092593

IUPAC[2-[4-[[(2S,5R)-5-[[4-(2,2-difluoroethoxy)-2-pyridinyl]oxy]-1-[2-(triazol-2-yl)benzoyl]piperidin-2-yl]methoxy]triazol-2-yl]phenyl]-[(2S,5R)-2-(hydroxymethyl)-5-[(4-methyl-2-pyridinyl)oxy]piperidin-1-yl]methanone
SMILESCc1ccnc(O[C@@H]2CC[C@@H](CO)N(C(=O)c3ccccc3-n3ncc(OC[C@@H]4CC[C@@H](Oc5cc(OCC(F)F)ccn5)CN4C(=O)c4ccccc4-n4nccn4)n3)C2)c1
InChIInChI=1S/C43H44F2N10O7/c1-28-14-16-46-39(20-28)61-32-12-10-29(25-56)52(23-32)42(57)35-7-3-5-9-37(35)55-50-22-41(51-55)60-26-30-11-13-33(62-40-21-31(15-17-47-40)59-27-38(44)45)24-53(30)43(58)34-6-2-4-8-36(34)54-48-18-19-49-54/h2-9,14-22,29-30,32-33,38,56H,10-13,23-27H2,1H3/t29-,30-,32+,33+/m0/s1
InChIKeyNEQOTAPMTWFBKL-WIPDNJRWSA-N
MW850.88 g/mol
LogP4.77
Rot. Bonds15

About [2-[4-[[(2S,5R)-5-[[4-(2,2-difluoroethoxy)-2-pyridinyl]oxy]-1-[2-(triazol-2-yl)benzoyl]piperidin-2-yl]methoxy]triazol-2-yl]phenyl]-[(2S,5R)-2-(hydroxymethyl)-5-[(4-methyl-2-pyridinyl)oxy]piperidin-1-yl]methanone

[2-[4-[[(2S,5R)-5-[[4-(2,2-difluoroethoxy)-2-pyridinyl]oxy]-1-[2-(triazol-2-yl)benzoyl]piperidin-2-yl]methoxy]triazol-2-yl]phenyl]-[(2S,5R)-2-(hydroxymethyl)-5-[(4-methyl-2-pyridinyl)oxy]piperidin-1-yl]methanone (PubChem CID 145092593) has the molecular formula C43H44F2N10O7 and a molecular weight of 850.88 g/mol. Its IUPAC name is [2-[4-[[(2S,5R)-5-[[4-(2,2-difluoroethoxy)-2-pyridinyl]oxy]-1-[2-(triazol-2-yl)benzoyl]piperidin-2-yl]methoxy]triazol-2-yl]phenyl]-[(2S,5R)-2-(hydroxymethyl)-5-[(4-methyl-2-pyridinyl)oxy]piperidin-1-yl]methanone.

Molecular Properties

Compound Name[2-[4-[[(2S,5R)-5-[[4-(2,2-difluoroethoxy)-2-pyridinyl]oxy]-1-[2-(triazol-2-yl)benzoyl]piperidin-2-yl]methoxy]triazol-2-yl]phenyl]-[(2S,5R)-2-(hydroxymethyl)-5-[(4-methyl-2-pyridinyl)oxy]piperidin-1-yl]methanone
PubChem CID145092593
Molecular FormulaC43H44F2N10O7
Molecular Weight850.88 g/mol
Exact Mass850.34
IUPAC Name[2-[4-[[(2S,5R)-5-[[4-(2,2-difluoroethoxy)-2-pyridinyl]oxy]-1-[2-(triazol-2-yl)benzoyl]piperidin-2-yl]methoxy]triazol-2-yl]phenyl]-[(2S,5R)-2-(hydroxymethyl)-5-[(4-methyl-2-pyridinyl)oxy]piperidin-1-yl]methanone
SMILESCc1ccnc(O[C@@H]2CC[C@@H](CO)N(C(=O)c3ccccc3-n3ncc(OC[C@@H]4CC[C@@H](Oc5cc(OCC(F)F)ccn5)CN4C(=O)c4ccccc4-n4nccn4)n3)C2)c1
InChIInChI=1S/C43H44F2N10O7/c1-28-14-16-46-39(20-28)61-32-12-10-29(25-56)52(23-32)42(57)35-7-3-5-9-37(35)55-50-22-41(51-55)60-26-30-11-13-33(62-40-21-31(15-17-47-40)59-27-38(44)45)24-53(30)43(58)34-6-2-4-8-36(34)54-48-18-19-49-54/h2-9,14-22,29-30,32-33,38,56H,10-13,23-27H2,1H3/t29-,30-,32+,33+/m0/s1
InChIKeyNEQOTAPMTWFBKL-WIPDNJRWSA-N
XLogP4.77
TPSA184.97 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds15
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500850.88
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Analyze [2-[4-[[(2S,5R)-5-[[4-(2,2-difluoroethoxy)-2-pyridinyl]oxy]-1-[2-(triazol-2-yl)benzoyl]piperidin-2-yl]methoxy]triazol-2-yl]phenyl]-[(2S,5R)-2-(hydroxymethyl)-5-[(4-methyl-2-pyridinyl)oxy]piperidin-1-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-[4-[[(2S,5R)-5-[[4-(2,2-difluoroethoxy)-2-pyridinyl]oxy]-1-[2-(triazol-2-yl)benzoyl]piperidin-2-yl]methoxy]triazol-2-yl]phenyl]-[(2S,5R)-2-(hydroxymethyl)-5-[(4-methyl-2-pyridinyl)oxy]piperidin-1-yl]methanone?
The IUPAC name of [2-[4-[[(2S,5R)-5-[[4-(2,2-difluoroethoxy)-2-pyridinyl]oxy]-1-[2-(triazol-2-yl)benzoyl]piperidin-2-yl]methoxy]triazol-2-yl]phenyl]-[(2S,5R)-2-(hydroxymethyl)-5-[(4-methyl-2-pyridinyl)oxy]piperidin-1-yl]methanone (CID 145092593) is [2-[4-[[(2S,5R)-5-[[4-(2,2-difluoroethoxy)-2-pyridinyl]oxy]-1-[2-(triazol-2-yl)benzoyl]piperidin-2-yl]methoxy]triazol-2-yl]phenyl]-[(2S,5R)-2-(hydroxymethyl)-5-[(4-methyl-2-pyridinyl)oxy]piperidin-1-yl]methanone.
What is the SMILES notation for [2-[4-[[(2S,5R)-5-[[4-(2,2-difluoroethoxy)-2-pyridinyl]oxy]-1-[2-(triazol-2-yl)benzoyl]piperidin-2-yl]methoxy]triazol-2-yl]phenyl]-[(2S,5R)-2-(hydroxymethyl)-5-[(4-methyl-2-pyridinyl)oxy]piperidin-1-yl]methanone?
The canonical SMILES for [2-[4-[[(2S,5R)-5-[[4-(2,2-difluoroethoxy)-2-pyridinyl]oxy]-1-[2-(triazol-2-yl)benzoyl]piperidin-2-yl]methoxy]triazol-2-yl]phenyl]-[(2S,5R)-2-(hydroxymethyl)-5-[(4-methyl-2-pyridinyl)oxy]piperidin-1-yl]methanone is Cc1ccnc(O[C@@H]2CC[C@@H](CO)N(C(=O)c3ccccc3-n3ncc(OC[C@@H]4CC[C@@H](Oc5cc(OCC(F)F)ccn5)CN4C(=O)c4ccccc4-n4nccn4)n3)C2)c1.
What is the InChIKey of [2-[4-[[(2S,5R)-5-[[4-(2,2-difluoroethoxy)-2-pyridinyl]oxy]-1-[2-(triazol-2-yl)benzoyl]piperidin-2-yl]methoxy]triazol-2-yl]phenyl]-[(2S,5R)-2-(hydroxymethyl)-5-[(4-methyl-2-pyridinyl)oxy]piperidin-1-yl]methanone?
The InChIKey is NEQOTAPMTWFBKL-WIPDNJRWSA-N. The full InChI is InChI=1S/C43H44F2N10O7/c1-28-14-16-46-39(20-28)61-32-12-10-29(25-56)52(23-32)42(57)35-7-3-5-9-37(35)55-50-22-41(51-55)60-26-30-11-13-33(62-40-21-31(15-17-47-40)59-27-38(44)45)24-53(30)43(58)34-6-2-4-8-36(34)54-48-18-19-49-54/h2-9,14-22,29-30,32-33,38,56H,10-13,23-27H2,1H3/t29-,30-,32+,33+/m0/s1.
What are the key properties of [2-[4-[[(2S,5R)-5-[[4-(2,2-difluoroethoxy)-2-pyridinyl]oxy]-1-[2-(triazol-2-yl)benzoyl]piperidin-2-yl]methoxy]triazol-2-yl]phenyl]-[(2S,5R)-2-(hydroxymethyl)-5-[(4-methyl-2-pyridinyl)oxy]piperidin-1-yl]methanone?
[2-[4-[[(2S,5R)-5-[[4-(2,2-difluoroethoxy)-2-pyridinyl]oxy]-1-[2-(triazol-2-yl)benzoyl]piperidin-2-yl]methoxy]triazol-2-yl]phenyl]-[(2S,5R)-2-(hydroxymethyl)-5-[(4-methyl-2-pyridinyl)oxy]piperidin-1-yl]methanone has a molecular weight of 850.88 g/mol, XLogP of 4.77, 15 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[[(2S,5R)-5-[[4-(2,2-difluoroethoxy)-2-pyridinyl]oxy]-1-[2-(triazol-2-yl)benzoyl]piperidin-2-yl]methoxy]triazol-2-yl]phenyl]-[(2S,5R)-2-(hydroxymethyl)-5-[(4-methyl-2-pyridinyl)oxy]piperidin-1-yl]methanone is sourced from PubChem (CID 145092593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).