1-cyclopropyl-N-(oxan-2-yloxy)-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)-2-pyridinyl]phenyl]sulfonylpiperidine-4-carboxamide;ethane

C31H40F5N3O5S — CID 142845822

IUPAC1-cyclopropyl-N-(oxan-2-yloxy)-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)-2-pyridinyl]phenyl]sulfonylpiperidine-4-carboxamide;ethane
SMILESCC.O=C(NOC1CCCCO1)C1(S(=O)(=O)c2ccc(-c3ccc(CCC(F)(F)C(F)(F)F)cn3)cc2)CCN(C2CC2)CC1
InChIInChI=1S/C29H34F5N3O5S.C2H6/c30-28(31,29(32,33)34)13-12-20-4-11-24(35-19-20)21-5-9-23(10-6-21)43(39,40)27(14-16-37(17-15-27)22-7-8-22)26(38)36-42-25-3-1-2-18-41-25;1-2/h4-6,9-11,19,22,25H,1-3,7-8,12-18H2,(H,36,38);1-2H3
InChIKeyLLOWGHHFBDUPKP-UHFFFAOYSA-N
MW661.73 g/mol
LogP6.25
Rot. Bonds10

About 1-cyclopropyl-N-(oxan-2-yloxy)-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)-2-pyridinyl]phenyl]sulfonylpiperidine-4-carboxamide;ethane

1-cyclopropyl-N-(oxan-2-yloxy)-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)-2-pyridinyl]phenyl]sulfonylpiperidine-4-carboxamide;ethane (PubChem CID 142845822) has the molecular formula C31H40F5N3O5S and a molecular weight of 661.73 g/mol. Its IUPAC name is 1-cyclopropyl-N-(oxan-2-yloxy)-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)-2-pyridinyl]phenyl]sulfonylpiperidine-4-carboxamide;ethane.

Molecular Properties

Compound Name1-cyclopropyl-N-(oxan-2-yloxy)-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)-2-pyridinyl]phenyl]sulfonylpiperidine-4-carboxamide;ethane
PubChem CID142845822
Molecular FormulaC31H40F5N3O5S
Molecular Weight661.73 g/mol
Exact Mass661.26
IUPAC Name1-cyclopropyl-N-(oxan-2-yloxy)-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)-2-pyridinyl]phenyl]sulfonylpiperidine-4-carboxamide;ethane
SMILESCC.O=C(NOC1CCCCO1)C1(S(=O)(=O)c2ccc(-c3ccc(CCC(F)(F)C(F)(F)F)cn3)cc2)CCN(C2CC2)CC1
InChIInChI=1S/C29H34F5N3O5S.C2H6/c30-28(31,29(32,33)34)13-12-20-4-11-24(35-19-20)21-5-9-23(10-6-21)43(39,40)27(14-16-37(17-15-27)22-7-8-22)26(38)36-42-25-3-1-2-18-41-25;1-2/h4-6,9-11,19,22,25H,1-3,7-8,12-18H2,(H,36,38);1-2H3
InChIKeyLLOWGHHFBDUPKP-UHFFFAOYSA-N
XLogP6.25
TPSA97.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.73
LogP ≤ 56.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

N-hydroxy-4-[4-[5-[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]pyridin-2-yl]phenyl]sulfonyloxane-4-carboxamide
CID 10007916
1-ethyl-N-hydroxy-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)pyridin-2-yl]phenyl]sulfonylpiperidine-4-carboxamide
CID 10098643
1-cyclopropyl-N-hydroxy-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)pyridin-2-yl]phenyl]sulfonylpiperidine-4-carboxamide
CID 10098988
1-cyclopropyl-4-[4-[5-(2-fluorophenyl)-2-pyridinyl]phenyl]sulfonyl-N-hydroxypiperidine-4-carboxamide
CID 10255233
N-hydroxy-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)pyridin-2-yl]phenyl]sulfonyloxane-4-carboxamide
CID 10368990
1-cyclopropyl-N-hydroxy-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)pyrazin-2-yl]phenyl]sulfonylpiperidine-4-carboxamide
CID 10370267
N-hydroxy-4-[4-[5-(4,4,4-trifluorobutyl)pyrazin-2-yl]phenyl]sulfonyloxane-4-carboxamide
CID 10390098
N-hydroxy-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)pyridin-2-yl]phenyl]sulfonyl-1-prop-2-ynylpiperidine-4-carboxamide
CID 10392658
N-hydroxy-4-[4-[5-(3,3,3-trifluoropropyl)pyrazin-2-yl]phenyl]sulfonyloxane-4-carboxamide
CID 10411874
N-hydroxy-4-[4-[5-(4,4,4-trifluorobutyl)pyridin-2-yl]phenyl]sulfonyloxane-4-carboxamide
CID 10412528
1-ethyl-N-hydroxy-4-[4-[5-(4,4,4-trifluorobutyl)pyridin-2-yl]phenyl]sulfonylpiperidine-4-carboxamide
CID 10413606
N-hydroxy-1-(2-methoxyethyl)-4-[4-[5-(4,4,4-trifluorobutyl)pyridin-2-yl]phenyl]sulfonylpiperidine-4-carboxamide
CID 10414622

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-N-(oxan-2-yloxy)-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)-2-pyridinyl]phenyl]sulfonylpiperidine-4-carboxamide;ethane?
The IUPAC name of 1-cyclopropyl-N-(oxan-2-yloxy)-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)-2-pyridinyl]phenyl]sulfonylpiperidine-4-carboxamide;ethane (CID 142845822) is 1-cyclopropyl-N-(oxan-2-yloxy)-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)-2-pyridinyl]phenyl]sulfonylpiperidine-4-carboxamide;ethane.
What is the SMILES notation for 1-cyclopropyl-N-(oxan-2-yloxy)-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)-2-pyridinyl]phenyl]sulfonylpiperidine-4-carboxamide;ethane?
The canonical SMILES for 1-cyclopropyl-N-(oxan-2-yloxy)-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)-2-pyridinyl]phenyl]sulfonylpiperidine-4-carboxamide;ethane is CC.O=C(NOC1CCCCO1)C1(S(=O)(=O)c2ccc(-c3ccc(CCC(F)(F)C(F)(F)F)cn3)cc2)CCN(C2CC2)CC1.
What is the InChIKey of 1-cyclopropyl-N-(oxan-2-yloxy)-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)-2-pyridinyl]phenyl]sulfonylpiperidine-4-carboxamide;ethane?
The InChIKey is LLOWGHHFBDUPKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34F5N3O5S.C2H6/c30-28(31,29(32,33)34)13-12-20-4-11-24(35-19-20)21-5-9-23(10-6-21)43(39,40)27(14-16-37(17-15-27)22-7-8-22)26(38)36-42-25-3-1-2-18-41-25;1-2/h4-6,9-11,19,22,25H,1-3,7-8,12-18H2,(H,36,38);1-2H3.
What are the key properties of 1-cyclopropyl-N-(oxan-2-yloxy)-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)-2-pyridinyl]phenyl]sulfonylpiperidine-4-carboxamide;ethane?
1-cyclopropyl-N-(oxan-2-yloxy)-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)-2-pyridinyl]phenyl]sulfonylpiperidine-4-carboxamide;ethane has a molecular weight of 661.73 g/mol, XLogP of 6.25, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-N-(oxan-2-yloxy)-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)-2-pyridinyl]phenyl]sulfonylpiperidine-4-carboxamide;ethane is sourced from PubChem (CID 142845822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).