2,2-dimethylpropyl 1-cyclopropyl-4-[4-[4-(3,3-difluorobutyl)phenyl]phenyl]sulfonylpiperidine-4-carboxylate

C30H39F2NO4S — CID 58623278

IUPAC2,2-dimethylpropyl 1-cyclopropyl-4-[4-[4-(3,3-difluorobutyl)phenyl]phenyl]sulfonylpiperidine-4-carboxylate
SMILESCC(C)(C)COC(=O)C1(S(=O)(=O)c2ccc(-c3ccc(CCC(C)(F)F)cc3)cc2)CCN(C2CC2)CC1
InChIInChI=1S/C30H39F2NO4S/c1-28(2,3)21-37-27(34)30(17-19-33(20-18-30)25-11-12-25)38(35,36)26-13-9-24(10-14-26)23-7-5-22(6-8-23)15-16-29(4,31)32/h5-10,13-14,25H,11-12,15-21H2,1-4H3
InChIKeyWYACAVSSEMOYPE-UHFFFAOYSA-N
MW547.71 g/mol
LogP6.30
Rot. Bonds9

About 2,2-dimethylpropyl 1-cyclopropyl-4-[4-[4-(3,3-difluorobutyl)phenyl]phenyl]sulfonylpiperidine-4-carboxylate

2,2-dimethylpropyl 1-cyclopropyl-4-[4-[4-(3,3-difluorobutyl)phenyl]phenyl]sulfonylpiperidine-4-carboxylate (PubChem CID 58623278) has the molecular formula C30H39F2NO4S and a molecular weight of 547.71 g/mol. Its IUPAC name is 2,2-dimethylpropyl 1-cyclopropyl-4-[4-[4-(3,3-difluorobutyl)phenyl]phenyl]sulfonylpiperidine-4-carboxylate.

Molecular Properties

Compound Name2,2-dimethylpropyl 1-cyclopropyl-4-[4-[4-(3,3-difluorobutyl)phenyl]phenyl]sulfonylpiperidine-4-carboxylate
PubChem CID58623278
Molecular FormulaC30H39F2NO4S
Molecular Weight547.71 g/mol
Exact Mass547.26
IUPAC Name2,2-dimethylpropyl 1-cyclopropyl-4-[4-[4-(3,3-difluorobutyl)phenyl]phenyl]sulfonylpiperidine-4-carboxylate
SMILESCC(C)(C)COC(=O)C1(S(=O)(=O)c2ccc(-c3ccc(CCC(C)(F)F)cc3)cc2)CCN(C2CC2)CC1
InChIInChI=1S/C30H39F2NO4S/c1-28(2,3)21-37-27(34)30(17-19-33(20-18-30)25-11-12-25)38(35,36)26-13-9-24(10-14-26)23-7-5-22(6-8-23)15-16-29(4,31)32/h5-10,13-14,25H,11-12,15-21H2,1-4H3
InChIKeyWYACAVSSEMOYPE-UHFFFAOYSA-N
XLogP6.30
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.71
LogP ≤ 56.30
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-cyclopropyl-4-[4-[4-(3,3-difluorobutyl)phenyl]phenyl]sulfonylpiperidine-4-carboxylate?
The IUPAC name of 2,2-dimethylpropyl 1-cyclopropyl-4-[4-[4-(3,3-difluorobutyl)phenyl]phenyl]sulfonylpiperidine-4-carboxylate (CID 58623278) is 2,2-dimethylpropyl 1-cyclopropyl-4-[4-[4-(3,3-difluorobutyl)phenyl]phenyl]sulfonylpiperidine-4-carboxylate.
What is the SMILES notation for 2,2-dimethylpropyl 1-cyclopropyl-4-[4-[4-(3,3-difluorobutyl)phenyl]phenyl]sulfonylpiperidine-4-carboxylate?
The canonical SMILES for 2,2-dimethylpropyl 1-cyclopropyl-4-[4-[4-(3,3-difluorobutyl)phenyl]phenyl]sulfonylpiperidine-4-carboxylate is CC(C)(C)COC(=O)C1(S(=O)(=O)c2ccc(-c3ccc(CCC(C)(F)F)cc3)cc2)CCN(C2CC2)CC1.
What is the InChIKey of 2,2-dimethylpropyl 1-cyclopropyl-4-[4-[4-(3,3-difluorobutyl)phenyl]phenyl]sulfonylpiperidine-4-carboxylate?
The InChIKey is WYACAVSSEMOYPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39F2NO4S/c1-28(2,3)21-37-27(34)30(17-19-33(20-18-30)25-11-12-25)38(35,36)26-13-9-24(10-14-26)23-7-5-22(6-8-23)15-16-29(4,31)32/h5-10,13-14,25H,11-12,15-21H2,1-4H3.
What are the key properties of 2,2-dimethylpropyl 1-cyclopropyl-4-[4-[4-(3,3-difluorobutyl)phenyl]phenyl]sulfonylpiperidine-4-carboxylate?
2,2-dimethylpropyl 1-cyclopropyl-4-[4-[4-(3,3-difluorobutyl)phenyl]phenyl]sulfonylpiperidine-4-carboxylate has a molecular weight of 547.71 g/mol, XLogP of 6.30, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropyl 1-cyclopropyl-4-[4-[4-(3,3-difluorobutyl)phenyl]phenyl]sulfonylpiperidine-4-carboxylate is sourced from PubChem (CID 58623278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).