1-[2-(6-azaspiro[2.5]octan-6-yl)-5-chlorophenoxy]-N-[[6-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide

C28H32ClF3N4O5S — CID 156782045

IUPAC1-[2-(6-azaspiro[2.5]octan-6-yl)-5-chlorophenoxy]-N-[[6-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide
SMILESO=C(NS(=O)(=O)c1cccc(N2CCC(O)(C(F)(F)F)CC2)n1)C1(Oc2cc(Cl)ccc2N2CCC3(CC2)CC3)CC1
InChIInChI=1S/C28H32ClF3N4O5S/c29-19-4-5-20(35-14-10-25(6-7-25)11-15-35)21(18-19)41-26(8-9-26)24(37)34-42(39,40)23-3-1-2-22(33-23)36-16-12-27(38,13-17-36)28(30,31)32/h1-5,18,38H,6-17H2,(H,34,37)
InChIKeyBPOPEULJIYKSIU-UHFFFAOYSA-N
MW629.10 g/mol
LogP4.43
Rot. Bonds7

About 1-[2-(6-azaspiro[2.5]octan-6-yl)-5-chlorophenoxy]-N-[[6-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide

1-[2-(6-azaspiro[2.5]octan-6-yl)-5-chlorophenoxy]-N-[[6-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide (PubChem CID 156782045) has the molecular formula C28H32ClF3N4O5S and a molecular weight of 629.10 g/mol. Its IUPAC name is 1-[2-(6-azaspiro[2.5]octan-6-yl)-5-chlorophenoxy]-N-[[6-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name1-[2-(6-azaspiro[2.5]octan-6-yl)-5-chlorophenoxy]-N-[[6-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide
PubChem CID156782045
Molecular FormulaC28H32ClF3N4O5S
Molecular Weight629.10 g/mol
Exact Mass628.17
IUPAC Name1-[2-(6-azaspiro[2.5]octan-6-yl)-5-chlorophenoxy]-N-[[6-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide
SMILESO=C(NS(=O)(=O)c1cccc(N2CCC(O)(C(F)(F)F)CC2)n1)C1(Oc2cc(Cl)ccc2N2CCC3(CC2)CC3)CC1
InChIInChI=1S/C28H32ClF3N4O5S/c29-19-4-5-20(35-14-10-25(6-7-25)11-15-35)21(18-19)41-26(8-9-26)24(37)34-42(39,40)23-3-1-2-22(33-23)36-16-12-27(38,13-17-36)28(30,31)32/h1-5,18,38H,6-17H2,(H,34,37)
InChIKeyBPOPEULJIYKSIU-UHFFFAOYSA-N
XLogP4.43
TPSA112.07 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500629.10
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(6-azaspiro[2.5]octan-6-yl)-5-chlorophenoxy]-N-[[6-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide?
The IUPAC name of 1-[2-(6-azaspiro[2.5]octan-6-yl)-5-chlorophenoxy]-N-[[6-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide (CID 156782045) is 1-[2-(6-azaspiro[2.5]octan-6-yl)-5-chlorophenoxy]-N-[[6-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide.
What is the SMILES notation for 1-[2-(6-azaspiro[2.5]octan-6-yl)-5-chlorophenoxy]-N-[[6-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide?
The canonical SMILES for 1-[2-(6-azaspiro[2.5]octan-6-yl)-5-chlorophenoxy]-N-[[6-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide is O=C(NS(=O)(=O)c1cccc(N2CCC(O)(C(F)(F)F)CC2)n1)C1(Oc2cc(Cl)ccc2N2CCC3(CC2)CC3)CC1.
What is the InChIKey of 1-[2-(6-azaspiro[2.5]octan-6-yl)-5-chlorophenoxy]-N-[[6-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide?
The InChIKey is BPOPEULJIYKSIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32ClF3N4O5S/c29-19-4-5-20(35-14-10-25(6-7-25)11-15-35)21(18-19)41-26(8-9-26)24(37)34-42(39,40)23-3-1-2-22(33-23)36-16-12-27(38,13-17-36)28(30,31)32/h1-5,18,38H,6-17H2,(H,34,37).
What are the key properties of 1-[2-(6-azaspiro[2.5]octan-6-yl)-5-chlorophenoxy]-N-[[6-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide?
1-[2-(6-azaspiro[2.5]octan-6-yl)-5-chlorophenoxy]-N-[[6-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide has a molecular weight of 629.10 g/mol, XLogP of 4.43, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(6-azaspiro[2.5]octan-6-yl)-5-chlorophenoxy]-N-[[6-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 156782045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).