4-[(1R)-1-[5-(cyclopropylmethoxy)-2-pyridinyl]propoxy]-2,3-difluoro-N-[4-[1-(2-hydroxyethyl)piperidin-4-yl]oxyphenyl]sulfonylbenzamide

C32H37F2N3O7S — CID 176879095

IUPAC4-[(1R)-1-[5-(cyclopropylmethoxy)-2-pyridinyl]propoxy]-2,3-difluoro-N-[4-[1-(2-hydroxyethyl)piperidin-4-yl]oxyphenyl]sulfonylbenzamide
SMILESCC[C@@H](Oc1ccc(C(=O)NS(=O)(=O)c2ccc(OC3CCN(CCO)CC3)cc2)c(F)c1F)c1ccc(OCC2CC2)cn1
InChIInChI=1S/C32H37F2N3O7S/c1-2-28(27-11-7-24(19-35-27)42-20-21-3-4-21)44-29-12-10-26(30(33)31(29)34)32(39)36-45(40,41)25-8-5-22(6-9-25)43-23-13-15-37(16-14-23)17-18-38/h5-12,19,21,23,28,38H,2-4,13-18,20H2,1H3,(H,36,39)/t28-/m1/s1
InChIKeyCBOCYQOLPMFJRZ-MUUNZHRXSA-N
MW645.73 g/mol
LogP4.63
Rot. Bonds14

About 4-[(1R)-1-[5-(cyclopropylmethoxy)-2-pyridinyl]propoxy]-2,3-difluoro-N-[4-[1-(2-hydroxyethyl)piperidin-4-yl]oxyphenyl]sulfonylbenzamide

4-[(1R)-1-[5-(cyclopropylmethoxy)-2-pyridinyl]propoxy]-2,3-difluoro-N-[4-[1-(2-hydroxyethyl)piperidin-4-yl]oxyphenyl]sulfonylbenzamide (PubChem CID 176879095) has the molecular formula C32H37F2N3O7S and a molecular weight of 645.73 g/mol. Its IUPAC name is 4-[(1R)-1-[5-(cyclopropylmethoxy)-2-pyridinyl]propoxy]-2,3-difluoro-N-[4-[1-(2-hydroxyethyl)piperidin-4-yl]oxyphenyl]sulfonylbenzamide.

Molecular Properties

Compound Name4-[(1R)-1-[5-(cyclopropylmethoxy)-2-pyridinyl]propoxy]-2,3-difluoro-N-[4-[1-(2-hydroxyethyl)piperidin-4-yl]oxyphenyl]sulfonylbenzamide
PubChem CID176879095
Molecular FormulaC32H37F2N3O7S
Molecular Weight645.73 g/mol
Exact Mass645.23
IUPAC Name4-[(1R)-1-[5-(cyclopropylmethoxy)-2-pyridinyl]propoxy]-2,3-difluoro-N-[4-[1-(2-hydroxyethyl)piperidin-4-yl]oxyphenyl]sulfonylbenzamide
SMILESCC[C@@H](Oc1ccc(C(=O)NS(=O)(=O)c2ccc(OC3CCN(CCO)CC3)cc2)c(F)c1F)c1ccc(OCC2CC2)cn1
InChIInChI=1S/C32H37F2N3O7S/c1-2-28(27-11-7-24(19-35-27)42-20-21-3-4-21)44-29-12-10-26(30(33)31(29)34)32(39)36-45(40,41)25-8-5-22(6-9-25)43-23-13-15-37(16-14-23)17-18-38/h5-12,19,21,23,28,38H,2-4,13-18,20H2,1H3,(H,36,39)/t28-/m1/s1
InChIKeyCBOCYQOLPMFJRZ-MUUNZHRXSA-N
XLogP4.63
TPSA127.29 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500645.73
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[(1R)-1-[5-(cyclopropylmethoxy)-2-pyridinyl]propoxy]-2,3-difluoro-N-[4-[1-(2-hydroxyethyl)piperidin-4-yl]oxyphenyl]sulfonylbenzamide?
The IUPAC name of 4-[(1R)-1-[5-(cyclopropylmethoxy)-2-pyridinyl]propoxy]-2,3-difluoro-N-[4-[1-(2-hydroxyethyl)piperidin-4-yl]oxyphenyl]sulfonylbenzamide (CID 176879095) is 4-[(1R)-1-[5-(cyclopropylmethoxy)-2-pyridinyl]propoxy]-2,3-difluoro-N-[4-[1-(2-hydroxyethyl)piperidin-4-yl]oxyphenyl]sulfonylbenzamide.
What is the SMILES notation for 4-[(1R)-1-[5-(cyclopropylmethoxy)-2-pyridinyl]propoxy]-2,3-difluoro-N-[4-[1-(2-hydroxyethyl)piperidin-4-yl]oxyphenyl]sulfonylbenzamide?
The canonical SMILES for 4-[(1R)-1-[5-(cyclopropylmethoxy)-2-pyridinyl]propoxy]-2,3-difluoro-N-[4-[1-(2-hydroxyethyl)piperidin-4-yl]oxyphenyl]sulfonylbenzamide is CC[C@@H](Oc1ccc(C(=O)NS(=O)(=O)c2ccc(OC3CCN(CCO)CC3)cc2)c(F)c1F)c1ccc(OCC2CC2)cn1.
What is the InChIKey of 4-[(1R)-1-[5-(cyclopropylmethoxy)-2-pyridinyl]propoxy]-2,3-difluoro-N-[4-[1-(2-hydroxyethyl)piperidin-4-yl]oxyphenyl]sulfonylbenzamide?
The InChIKey is CBOCYQOLPMFJRZ-MUUNZHRXSA-N. The full InChI is InChI=1S/C32H37F2N3O7S/c1-2-28(27-11-7-24(19-35-27)42-20-21-3-4-21)44-29-12-10-26(30(33)31(29)34)32(39)36-45(40,41)25-8-5-22(6-9-25)43-23-13-15-37(16-14-23)17-18-38/h5-12,19,21,23,28,38H,2-4,13-18,20H2,1H3,(H,36,39)/t28-/m1/s1.
What are the key properties of 4-[(1R)-1-[5-(cyclopropylmethoxy)-2-pyridinyl]propoxy]-2,3-difluoro-N-[4-[1-(2-hydroxyethyl)piperidin-4-yl]oxyphenyl]sulfonylbenzamide?
4-[(1R)-1-[5-(cyclopropylmethoxy)-2-pyridinyl]propoxy]-2,3-difluoro-N-[4-[1-(2-hydroxyethyl)piperidin-4-yl]oxyphenyl]sulfonylbenzamide has a molecular weight of 645.73 g/mol, XLogP of 4.63, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R)-1-[5-(cyclopropylmethoxy)-2-pyridinyl]propoxy]-2,3-difluoro-N-[4-[1-(2-hydroxyethyl)piperidin-4-yl]oxyphenyl]sulfonylbenzamide is sourced from PubChem (CID 176879095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).