2,2-dimethylpropyl 1-tert-butyl-4-[4-[4-(4,4,4-trifluorobutyl)phenyl]phenyl]sulfonylpiperidine-4-carboxylate

C31H42F3NO4S — CID 58623132

IUPAC2,2-dimethylpropyl 1-tert-butyl-4-[4-[4-(4,4,4-trifluorobutyl)phenyl]phenyl]sulfonylpiperidine-4-carboxylate
SMILESCC(C)(C)COC(=O)C1(S(=O)(=O)c2ccc(-c3ccc(CCCC(F)(F)F)cc3)cc2)CCN(C(C)(C)C)CC1
InChIInChI=1S/C31H42F3NO4S/c1-28(2,3)22-39-27(36)30(18-20-35(21-19-30)29(4,5)6)40(37,38)26-15-13-25(14-16-26)24-11-9-23(10-12-24)8-7-17-31(32,33)34/h9-16H,7-8,17-22H2,1-6H3
InChIKeyAMWNLRMAQZIPEI-UHFFFAOYSA-N
MW581.74 g/mol
LogP7.23
Rot. Bonds8

About 2,2-dimethylpropyl 1-tert-butyl-4-[4-[4-(4,4,4-trifluorobutyl)phenyl]phenyl]sulfonylpiperidine-4-carboxylate

2,2-dimethylpropyl 1-tert-butyl-4-[4-[4-(4,4,4-trifluorobutyl)phenyl]phenyl]sulfonylpiperidine-4-carboxylate (PubChem CID 58623132) has the molecular formula C31H42F3NO4S and a molecular weight of 581.74 g/mol. Its IUPAC name is 2,2-dimethylpropyl 1-tert-butyl-4-[4-[4-(4,4,4-trifluorobutyl)phenyl]phenyl]sulfonylpiperidine-4-carboxylate.

Molecular Properties

Compound Name2,2-dimethylpropyl 1-tert-butyl-4-[4-[4-(4,4,4-trifluorobutyl)phenyl]phenyl]sulfonylpiperidine-4-carboxylate
PubChem CID58623132
Molecular FormulaC31H42F3NO4S
Molecular Weight581.74 g/mol
Exact Mass581.28
IUPAC Name2,2-dimethylpropyl 1-tert-butyl-4-[4-[4-(4,4,4-trifluorobutyl)phenyl]phenyl]sulfonylpiperidine-4-carboxylate
SMILESCC(C)(C)COC(=O)C1(S(=O)(=O)c2ccc(-c3ccc(CCCC(F)(F)F)cc3)cc2)CCN(C(C)(C)C)CC1
InChIInChI=1S/C31H42F3NO4S/c1-28(2,3)22-39-27(36)30(18-20-35(21-19-30)29(4,5)6)40(37,38)26-15-13-25(14-16-26)24-11-9-23(10-12-24)8-7-17-31(32,33)34/h9-16H,7-8,17-22H2,1-6H3
InChIKeyAMWNLRMAQZIPEI-UHFFFAOYSA-N
XLogP7.23
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.74
LogP ≤ 57.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropyl 1-tert-butyl-4-[4-[4-(4,4,4-trifluorobutyl)phenyl]phenyl]sulfonylpiperidine-4-carboxylate?
The IUPAC name of 2,2-dimethylpropyl 1-tert-butyl-4-[4-[4-(4,4,4-trifluorobutyl)phenyl]phenyl]sulfonylpiperidine-4-carboxylate (CID 58623132) is 2,2-dimethylpropyl 1-tert-butyl-4-[4-[4-(4,4,4-trifluorobutyl)phenyl]phenyl]sulfonylpiperidine-4-carboxylate.
What is the SMILES notation for 2,2-dimethylpropyl 1-tert-butyl-4-[4-[4-(4,4,4-trifluorobutyl)phenyl]phenyl]sulfonylpiperidine-4-carboxylate?
The canonical SMILES for 2,2-dimethylpropyl 1-tert-butyl-4-[4-[4-(4,4,4-trifluorobutyl)phenyl]phenyl]sulfonylpiperidine-4-carboxylate is CC(C)(C)COC(=O)C1(S(=O)(=O)c2ccc(-c3ccc(CCCC(F)(F)F)cc3)cc2)CCN(C(C)(C)C)CC1.
What is the InChIKey of 2,2-dimethylpropyl 1-tert-butyl-4-[4-[4-(4,4,4-trifluorobutyl)phenyl]phenyl]sulfonylpiperidine-4-carboxylate?
The InChIKey is AMWNLRMAQZIPEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42F3NO4S/c1-28(2,3)22-39-27(36)30(18-20-35(21-19-30)29(4,5)6)40(37,38)26-15-13-25(14-16-26)24-11-9-23(10-12-24)8-7-17-31(32,33)34/h9-16H,7-8,17-22H2,1-6H3.
What are the key properties of 2,2-dimethylpropyl 1-tert-butyl-4-[4-[4-(4,4,4-trifluorobutyl)phenyl]phenyl]sulfonylpiperidine-4-carboxylate?
2,2-dimethylpropyl 1-tert-butyl-4-[4-[4-(4,4,4-trifluorobutyl)phenyl]phenyl]sulfonylpiperidine-4-carboxylate has a molecular weight of 581.74 g/mol, XLogP of 7.23, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropyl 1-tert-butyl-4-[4-[4-(4,4,4-trifluorobutyl)phenyl]phenyl]sulfonylpiperidine-4-carboxylate is sourced from PubChem (CID 58623132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).