4-[(1R)-1-[5-(cyclopropylmethoxy)-2-pyridinyl]propoxy]-N-[4-[1-(cyclopropylmethyl)piperidin-4-yl]oxypiperidin-1-yl]sulfonyl-2,3-difluorobenzamide

C33H44F2N4O6S — CID 176878796

IUPAC4-[(1R)-1-[5-(cyclopropylmethoxy)-2-pyridinyl]propoxy]-N-[4-[1-(cyclopropylmethyl)piperidin-4-yl]oxypiperidin-1-yl]sulfonyl-2,3-difluorobenzamide
SMILESCC[C@@H](Oc1ccc(C(=O)NS(=O)(=O)N2CCC(OC3CCN(CC4CC4)CC3)CC2)c(F)c1F)c1ccc(OCC2CC2)cn1
InChIInChI=1S/C33H44F2N4O6S/c1-2-29(28-9-7-26(19-36-28)43-21-23-5-6-23)45-30-10-8-27(31(34)32(30)35)33(40)37-46(41,42)39-17-13-25(14-18-39)44-24-11-15-38(16-12-24)20-22-3-4-22/h7-10,19,22-25,29H,2-6,11-18,20-21H2,1H3,(H,37,40)/t29-/m1/s1
InChIKeyOZUJTZAINSPEOO-GDLZYMKVSA-N
MW662.80 g/mol
LogP5.01
Rot. Bonds14

About 4-[(1R)-1-[5-(cyclopropylmethoxy)-2-pyridinyl]propoxy]-N-[4-[1-(cyclopropylmethyl)piperidin-4-yl]oxypiperidin-1-yl]sulfonyl-2,3-difluorobenzamide

4-[(1R)-1-[5-(cyclopropylmethoxy)-2-pyridinyl]propoxy]-N-[4-[1-(cyclopropylmethyl)piperidin-4-yl]oxypiperidin-1-yl]sulfonyl-2,3-difluorobenzamide (PubChem CID 176878796) has the molecular formula C33H44F2N4O6S and a molecular weight of 662.80 g/mol. Its IUPAC name is 4-[(1R)-1-[5-(cyclopropylmethoxy)-2-pyridinyl]propoxy]-N-[4-[1-(cyclopropylmethyl)piperidin-4-yl]oxypiperidin-1-yl]sulfonyl-2,3-difluorobenzamide.

Molecular Properties

Compound Name4-[(1R)-1-[5-(cyclopropylmethoxy)-2-pyridinyl]propoxy]-N-[4-[1-(cyclopropylmethyl)piperidin-4-yl]oxypiperidin-1-yl]sulfonyl-2,3-difluorobenzamide
PubChem CID176878796
Molecular FormulaC33H44F2N4O6S
Molecular Weight662.80 g/mol
Exact Mass662.29
IUPAC Name4-[(1R)-1-[5-(cyclopropylmethoxy)-2-pyridinyl]propoxy]-N-[4-[1-(cyclopropylmethyl)piperidin-4-yl]oxypiperidin-1-yl]sulfonyl-2,3-difluorobenzamide
SMILESCC[C@@H](Oc1ccc(C(=O)NS(=O)(=O)N2CCC(OC3CCN(CC4CC4)CC3)CC2)c(F)c1F)c1ccc(OCC2CC2)cn1
InChIInChI=1S/C33H44F2N4O6S/c1-2-29(28-9-7-26(19-36-28)43-21-23-5-6-23)45-30-10-8-27(31(34)32(30)35)33(40)37-46(41,42)39-17-13-25(14-18-39)44-24-11-15-38(16-12-24)20-22-3-4-22/h7-10,19,22-25,29H,2-6,11-18,20-21H2,1H3,(H,37,40)/t29-/m1/s1
InChIKeyOZUJTZAINSPEOO-GDLZYMKVSA-N
XLogP5.01
TPSA110.30 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.80
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[(1R)-1-[5-(cyclopropylmethoxy)-2-pyridinyl]propoxy]-N-[4-[1-(cyclopropylmethyl)piperidin-4-yl]oxypiperidin-1-yl]sulfonyl-2,3-difluorobenzamide?
The IUPAC name of 4-[(1R)-1-[5-(cyclopropylmethoxy)-2-pyridinyl]propoxy]-N-[4-[1-(cyclopropylmethyl)piperidin-4-yl]oxypiperidin-1-yl]sulfonyl-2,3-difluorobenzamide (CID 176878796) is 4-[(1R)-1-[5-(cyclopropylmethoxy)-2-pyridinyl]propoxy]-N-[4-[1-(cyclopropylmethyl)piperidin-4-yl]oxypiperidin-1-yl]sulfonyl-2,3-difluorobenzamide.
What is the SMILES notation for 4-[(1R)-1-[5-(cyclopropylmethoxy)-2-pyridinyl]propoxy]-N-[4-[1-(cyclopropylmethyl)piperidin-4-yl]oxypiperidin-1-yl]sulfonyl-2,3-difluorobenzamide?
The canonical SMILES for 4-[(1R)-1-[5-(cyclopropylmethoxy)-2-pyridinyl]propoxy]-N-[4-[1-(cyclopropylmethyl)piperidin-4-yl]oxypiperidin-1-yl]sulfonyl-2,3-difluorobenzamide is CC[C@@H](Oc1ccc(C(=O)NS(=O)(=O)N2CCC(OC3CCN(CC4CC4)CC3)CC2)c(F)c1F)c1ccc(OCC2CC2)cn1.
What is the InChIKey of 4-[(1R)-1-[5-(cyclopropylmethoxy)-2-pyridinyl]propoxy]-N-[4-[1-(cyclopropylmethyl)piperidin-4-yl]oxypiperidin-1-yl]sulfonyl-2,3-difluorobenzamide?
The InChIKey is OZUJTZAINSPEOO-GDLZYMKVSA-N. The full InChI is InChI=1S/C33H44F2N4O6S/c1-2-29(28-9-7-26(19-36-28)43-21-23-5-6-23)45-30-10-8-27(31(34)32(30)35)33(40)37-46(41,42)39-17-13-25(14-18-39)44-24-11-15-38(16-12-24)20-22-3-4-22/h7-10,19,22-25,29H,2-6,11-18,20-21H2,1H3,(H,37,40)/t29-/m1/s1.
What are the key properties of 4-[(1R)-1-[5-(cyclopropylmethoxy)-2-pyridinyl]propoxy]-N-[4-[1-(cyclopropylmethyl)piperidin-4-yl]oxypiperidin-1-yl]sulfonyl-2,3-difluorobenzamide?
4-[(1R)-1-[5-(cyclopropylmethoxy)-2-pyridinyl]propoxy]-N-[4-[1-(cyclopropylmethyl)piperidin-4-yl]oxypiperidin-1-yl]sulfonyl-2,3-difluorobenzamide has a molecular weight of 662.80 g/mol, XLogP of 5.01, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R)-1-[5-(cyclopropylmethoxy)-2-pyridinyl]propoxy]-N-[4-[1-(cyclopropylmethyl)piperidin-4-yl]oxypiperidin-1-yl]sulfonyl-2,3-difluorobenzamide is sourced from PubChem (CID 176878796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).