1-cyclopropyl-N-(oxan-2-yloxy)-4-[4-[5-(4,4,4-trifluorobutyl)-2-pyridinyl]phenyl]sulfonylpiperidine-4-carboxamide

C29H36F3N3O5S — CID 58623087

IUPAC1-cyclopropyl-N-(oxan-2-yloxy)-4-[4-[5-(4,4,4-trifluorobutyl)-2-pyridinyl]phenyl]sulfonylpiperidine-4-carboxamide
SMILESO=C(NOC1CCCCO1)C1(S(=O)(=O)c2ccc(-c3ccc(CCCC(F)(F)F)cn3)cc2)CCN(C2CC2)CC1
InChIInChI=1S/C29H36F3N3O5S/c30-29(31,32)14-3-4-21-6-13-25(33-20-21)22-7-11-24(12-8-22)41(37,38)28(15-17-35(18-16-28)23-9-10-23)27(36)34-40-26-5-1-2-19-39-26/h6-8,11-13,20,23,26H,1-5,9-10,14-19H2,(H,34,36)
InChIKeyHHRGHOOVPZDOPX-UHFFFAOYSA-N
MW595.68 g/mol
LogP4.98
Rot. Bonds10

About 1-cyclopropyl-N-(oxan-2-yloxy)-4-[4-[5-(4,4,4-trifluorobutyl)-2-pyridinyl]phenyl]sulfonylpiperidine-4-carboxamide

1-cyclopropyl-N-(oxan-2-yloxy)-4-[4-[5-(4,4,4-trifluorobutyl)-2-pyridinyl]phenyl]sulfonylpiperidine-4-carboxamide (PubChem CID 58623087) has the molecular formula C29H36F3N3O5S and a molecular weight of 595.68 g/mol. Its IUPAC name is 1-cyclopropyl-N-(oxan-2-yloxy)-4-[4-[5-(4,4,4-trifluorobutyl)-2-pyridinyl]phenyl]sulfonylpiperidine-4-carboxamide.

Molecular Properties

Compound Name1-cyclopropyl-N-(oxan-2-yloxy)-4-[4-[5-(4,4,4-trifluorobutyl)-2-pyridinyl]phenyl]sulfonylpiperidine-4-carboxamide
PubChem CID58623087
Molecular FormulaC29H36F3N3O5S
Molecular Weight595.68 g/mol
Exact Mass595.23
IUPAC Name1-cyclopropyl-N-(oxan-2-yloxy)-4-[4-[5-(4,4,4-trifluorobutyl)-2-pyridinyl]phenyl]sulfonylpiperidine-4-carboxamide
SMILESO=C(NOC1CCCCO1)C1(S(=O)(=O)c2ccc(-c3ccc(CCCC(F)(F)F)cn3)cc2)CCN(C2CC2)CC1
InChIInChI=1S/C29H36F3N3O5S/c30-29(31,32)14-3-4-21-6-13-25(33-20-21)22-7-11-24(12-8-22)41(37,38)28(15-17-35(18-16-28)23-9-10-23)27(36)34-40-26-5-1-2-19-39-26/h6-8,11-13,20,23,26H,1-5,9-10,14-19H2,(H,34,36)
InChIKeyHHRGHOOVPZDOPX-UHFFFAOYSA-N
XLogP4.98
TPSA97.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.68
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', '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-(4,4,4-trifluorobutyl)-2-pyridinyl]phenyl]sulfonylpiperidine-4-carboxamide?
The IUPAC name of 1-cyclopropyl-N-(oxan-2-yloxy)-4-[4-[5-(4,4,4-trifluorobutyl)-2-pyridinyl]phenyl]sulfonylpiperidine-4-carboxamide (CID 58623087) is 1-cyclopropyl-N-(oxan-2-yloxy)-4-[4-[5-(4,4,4-trifluorobutyl)-2-pyridinyl]phenyl]sulfonylpiperidine-4-carboxamide.
What is the SMILES notation for 1-cyclopropyl-N-(oxan-2-yloxy)-4-[4-[5-(4,4,4-trifluorobutyl)-2-pyridinyl]phenyl]sulfonylpiperidine-4-carboxamide?
The canonical SMILES for 1-cyclopropyl-N-(oxan-2-yloxy)-4-[4-[5-(4,4,4-trifluorobutyl)-2-pyridinyl]phenyl]sulfonylpiperidine-4-carboxamide is O=C(NOC1CCCCO1)C1(S(=O)(=O)c2ccc(-c3ccc(CCCC(F)(F)F)cn3)cc2)CCN(C2CC2)CC1.
What is the InChIKey of 1-cyclopropyl-N-(oxan-2-yloxy)-4-[4-[5-(4,4,4-trifluorobutyl)-2-pyridinyl]phenyl]sulfonylpiperidine-4-carboxamide?
The InChIKey is HHRGHOOVPZDOPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36F3N3O5S/c30-29(31,32)14-3-4-21-6-13-25(33-20-21)22-7-11-24(12-8-22)41(37,38)28(15-17-35(18-16-28)23-9-10-23)27(36)34-40-26-5-1-2-19-39-26/h6-8,11-13,20,23,26H,1-5,9-10,14-19H2,(H,34,36).
What are the key properties of 1-cyclopropyl-N-(oxan-2-yloxy)-4-[4-[5-(4,4,4-trifluorobutyl)-2-pyridinyl]phenyl]sulfonylpiperidine-4-carboxamide?
1-cyclopropyl-N-(oxan-2-yloxy)-4-[4-[5-(4,4,4-trifluorobutyl)-2-pyridinyl]phenyl]sulfonylpiperidine-4-carboxamide has a molecular weight of 595.68 g/mol, XLogP of 4.98, 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-(4,4,4-trifluorobutyl)-2-pyridinyl]phenyl]sulfonylpiperidine-4-carboxamide is sourced from PubChem (CID 58623087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).