1-[2-(4,4-difluorocyclohexyl)-5-methylphenoxy]-N-[[6-[3-(hydroxymethyl)piperidin-1-yl]-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide

C28H35F2N3O5S — CID 154940937

IUPAC1-[2-(4,4-difluorocyclohexyl)-5-methylphenoxy]-N-[[6-[3-(hydroxymethyl)piperidin-1-yl]-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide
SMILESCc1ccc(C2CCC(F)(F)CC2)c(OC2(C(=O)NS(=O)(=O)c3cccc(N4CCCC(CO)C4)n3)CC2)c1
InChIInChI=1S/C28H35F2N3O5S/c1-19-7-8-22(21-9-11-28(29,30)12-10-21)23(16-19)38-27(13-14-27)26(35)32-39(36,37)25-6-2-5-24(31-25)33-15-3-4-20(17-33)18-34/h2,5-8,16,20-21,34H,3-4,9-15,17-18H2,1H3,(H,32,35)
InChIKeyQPWDEEWUZPDPMO-UHFFFAOYSA-N
MW563.67 g/mol
LogP4.31
Rot. Bonds8

About 1-[2-(4,4-difluorocyclohexyl)-5-methylphenoxy]-N-[[6-[3-(hydroxymethyl)piperidin-1-yl]-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide

1-[2-(4,4-difluorocyclohexyl)-5-methylphenoxy]-N-[[6-[3-(hydroxymethyl)piperidin-1-yl]-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide (PubChem CID 154940937) has the molecular formula C28H35F2N3O5S and a molecular weight of 563.67 g/mol. Its IUPAC name is 1-[2-(4,4-difluorocyclohexyl)-5-methylphenoxy]-N-[[6-[3-(hydroxymethyl)piperidin-1-yl]-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name1-[2-(4,4-difluorocyclohexyl)-5-methylphenoxy]-N-[[6-[3-(hydroxymethyl)piperidin-1-yl]-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide
PubChem CID154940937
Molecular FormulaC28H35F2N3O5S
Molecular Weight563.67 g/mol
Exact Mass563.23
IUPAC Name1-[2-(4,4-difluorocyclohexyl)-5-methylphenoxy]-N-[[6-[3-(hydroxymethyl)piperidin-1-yl]-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide
SMILESCc1ccc(C2CCC(F)(F)CC2)c(OC2(C(=O)NS(=O)(=O)c3cccc(N4CCCC(CO)C4)n3)CC2)c1
InChIInChI=1S/C28H35F2N3O5S/c1-19-7-8-22(21-9-11-28(29,30)12-10-21)23(16-19)38-27(13-14-27)26(35)32-39(36,37)25-6-2-5-24(31-25)33-15-3-4-20(17-33)18-34/h2,5-8,16,20-21,34H,3-4,9-15,17-18H2,1H3,(H,32,35)
InChIKeyQPWDEEWUZPDPMO-UHFFFAOYSA-N
XLogP4.31
TPSA108.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.67
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4,4-difluorocyclohexyl)-5-methylphenoxy]-N-[[6-[3-(hydroxymethyl)piperidin-1-yl]-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide?
The IUPAC name of 1-[2-(4,4-difluorocyclohexyl)-5-methylphenoxy]-N-[[6-[3-(hydroxymethyl)piperidin-1-yl]-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide (CID 154940937) is 1-[2-(4,4-difluorocyclohexyl)-5-methylphenoxy]-N-[[6-[3-(hydroxymethyl)piperidin-1-yl]-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide.
What is the SMILES notation for 1-[2-(4,4-difluorocyclohexyl)-5-methylphenoxy]-N-[[6-[3-(hydroxymethyl)piperidin-1-yl]-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide?
The canonical SMILES for 1-[2-(4,4-difluorocyclohexyl)-5-methylphenoxy]-N-[[6-[3-(hydroxymethyl)piperidin-1-yl]-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide is Cc1ccc(C2CCC(F)(F)CC2)c(OC2(C(=O)NS(=O)(=O)c3cccc(N4CCCC(CO)C4)n3)CC2)c1.
What is the InChIKey of 1-[2-(4,4-difluorocyclohexyl)-5-methylphenoxy]-N-[[6-[3-(hydroxymethyl)piperidin-1-yl]-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide?
The InChIKey is QPWDEEWUZPDPMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35F2N3O5S/c1-19-7-8-22(21-9-11-28(29,30)12-10-21)23(16-19)38-27(13-14-27)26(35)32-39(36,37)25-6-2-5-24(31-25)33-15-3-4-20(17-33)18-34/h2,5-8,16,20-21,34H,3-4,9-15,17-18H2,1H3,(H,32,35).
What are the key properties of 1-[2-(4,4-difluorocyclohexyl)-5-methylphenoxy]-N-[[6-[3-(hydroxymethyl)piperidin-1-yl]-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide?
1-[2-(4,4-difluorocyclohexyl)-5-methylphenoxy]-N-[[6-[3-(hydroxymethyl)piperidin-1-yl]-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide has a molecular weight of 563.67 g/mol, XLogP of 4.31, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4,4-difluorocyclohexyl)-5-methylphenoxy]-N-[[6-[3-(hydroxymethyl)piperidin-1-yl]-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 154940937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).