1-tert-butyl-N-(oxan-2-yloxy)-4-[4-[4-(4,4,4-trifluorobutyl)phenyl]phenyl]sulfonylpiperidine-4-carboxamide

C31H41F3N2O5S — CID 58623043

IUPAC1-tert-butyl-N-(oxan-2-yloxy)-4-[4-[4-(4,4,4-trifluorobutyl)phenyl]phenyl]sulfonylpiperidine-4-carboxamide
SMILESCC(C)(C)N1CCC(C(=O)NOC2CCCCO2)(S(=O)(=O)c2ccc(-c3ccc(CCCC(F)(F)F)cc3)cc2)CC1
InChIInChI=1S/C31H41F3N2O5S/c1-29(2,3)36-20-18-30(19-21-36,28(37)35-41-27-8-4-5-22-40-27)42(38,39)26-15-13-25(14-16-26)24-11-9-23(10-12-24)7-6-17-31(32,33)34/h9-16,27H,4-8,17-22H2,1-3H3,(H,35,37)
InChIKeyACXYYUWVUUWXDD-UHFFFAOYSA-N
MW610.74 g/mol
LogP6.22
Rot. Bonds9

About 1-tert-butyl-N-(oxan-2-yloxy)-4-[4-[4-(4,4,4-trifluorobutyl)phenyl]phenyl]sulfonylpiperidine-4-carboxamide

1-tert-butyl-N-(oxan-2-yloxy)-4-[4-[4-(4,4,4-trifluorobutyl)phenyl]phenyl]sulfonylpiperidine-4-carboxamide (PubChem CID 58623043) has the molecular formula C31H41F3N2O5S and a molecular weight of 610.74 g/mol. Its IUPAC name is 1-tert-butyl-N-(oxan-2-yloxy)-4-[4-[4-(4,4,4-trifluorobutyl)phenyl]phenyl]sulfonylpiperidine-4-carboxamide.

Molecular Properties

Compound Name1-tert-butyl-N-(oxan-2-yloxy)-4-[4-[4-(4,4,4-trifluorobutyl)phenyl]phenyl]sulfonylpiperidine-4-carboxamide
PubChem CID58623043
Molecular FormulaC31H41F3N2O5S
Molecular Weight610.74 g/mol
Exact Mass610.27
IUPAC Name1-tert-butyl-N-(oxan-2-yloxy)-4-[4-[4-(4,4,4-trifluorobutyl)phenyl]phenyl]sulfonylpiperidine-4-carboxamide
SMILESCC(C)(C)N1CCC(C(=O)NOC2CCCCO2)(S(=O)(=O)c2ccc(-c3ccc(CCCC(F)(F)F)cc3)cc2)CC1
InChIInChI=1S/C31H41F3N2O5S/c1-29(2,3)36-20-18-30(19-21-36,28(37)35-41-27-8-4-5-22-40-27)42(38,39)26-15-13-25(14-16-26)24-11-9-23(10-12-24)7-6-17-31(32,33)34/h9-16,27H,4-8,17-22H2,1-3H3,(H,35,37)
InChIKeyACXYYUWVUUWXDD-UHFFFAOYSA-N
XLogP6.22
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.74
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-N-(oxan-2-yloxy)-4-[4-[4-(4,4,4-trifluorobutyl)phenyl]phenyl]sulfonylpiperidine-4-carboxamide?
The IUPAC name of 1-tert-butyl-N-(oxan-2-yloxy)-4-[4-[4-(4,4,4-trifluorobutyl)phenyl]phenyl]sulfonylpiperidine-4-carboxamide (CID 58623043) is 1-tert-butyl-N-(oxan-2-yloxy)-4-[4-[4-(4,4,4-trifluorobutyl)phenyl]phenyl]sulfonylpiperidine-4-carboxamide.
What is the SMILES notation for 1-tert-butyl-N-(oxan-2-yloxy)-4-[4-[4-(4,4,4-trifluorobutyl)phenyl]phenyl]sulfonylpiperidine-4-carboxamide?
The canonical SMILES for 1-tert-butyl-N-(oxan-2-yloxy)-4-[4-[4-(4,4,4-trifluorobutyl)phenyl]phenyl]sulfonylpiperidine-4-carboxamide is CC(C)(C)N1CCC(C(=O)NOC2CCCCO2)(S(=O)(=O)c2ccc(-c3ccc(CCCC(F)(F)F)cc3)cc2)CC1.
What is the InChIKey of 1-tert-butyl-N-(oxan-2-yloxy)-4-[4-[4-(4,4,4-trifluorobutyl)phenyl]phenyl]sulfonylpiperidine-4-carboxamide?
The InChIKey is ACXYYUWVUUWXDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41F3N2O5S/c1-29(2,3)36-20-18-30(19-21-36,28(37)35-41-27-8-4-5-22-40-27)42(38,39)26-15-13-25(14-16-26)24-11-9-23(10-12-24)7-6-17-31(32,33)34/h9-16,27H,4-8,17-22H2,1-3H3,(H,35,37).
What are the key properties of 1-tert-butyl-N-(oxan-2-yloxy)-4-[4-[4-(4,4,4-trifluorobutyl)phenyl]phenyl]sulfonylpiperidine-4-carboxamide?
1-tert-butyl-N-(oxan-2-yloxy)-4-[4-[4-(4,4,4-trifluorobutyl)phenyl]phenyl]sulfonylpiperidine-4-carboxamide has a molecular weight of 610.74 g/mol, XLogP of 6.22, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-N-(oxan-2-yloxy)-4-[4-[4-(4,4,4-trifluorobutyl)phenyl]phenyl]sulfonylpiperidine-4-carboxamide is sourced from PubChem (CID 58623043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).