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

C29H36F3NO4S — CID 58623078

IUPACtert-butyl 1-cyclopropyl-4-[4-[4-(4,4,4-trifluorobutyl)phenyl]phenyl]sulfonylpiperidine-4-carboxylate
SMILESCC(C)(C)OC(=O)C1(S(=O)(=O)c2ccc(-c3ccc(CCCC(F)(F)F)cc3)cc2)CCN(C2CC2)CC1
InChIInChI=1S/C29H36F3NO4S/c1-27(2,3)37-26(34)28(17-19-33(20-18-28)24-12-13-24)38(35,36)25-14-10-23(11-15-25)22-8-6-21(7-9-22)5-4-16-29(30,31)32/h6-11,14-15,24H,4-5,12-13,16-20H2,1-3H3
InChIKeyXESMMORVJQAGJO-UHFFFAOYSA-N
MW551.67 g/mol
LogP6.35
Rot. Bonds8

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

tert-butyl 1-cyclopropyl-4-[4-[4-(4,4,4-trifluorobutyl)phenyl]phenyl]sulfonylpiperidine-4-carboxylate (PubChem CID 58623078) has the molecular formula C29H36F3NO4S and a molecular weight of 551.67 g/mol. Its IUPAC name is tert-butyl 1-cyclopropyl-4-[4-[4-(4,4,4-trifluorobutyl)phenyl]phenyl]sulfonylpiperidine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-cyclopropyl-4-[4-[4-(4,4,4-trifluorobutyl)phenyl]phenyl]sulfonylpiperidine-4-carboxylate
PubChem CID58623078
Molecular FormulaC29H36F3NO4S
Molecular Weight551.67 g/mol
Exact Mass551.23
IUPAC Nametert-butyl 1-cyclopropyl-4-[4-[4-(4,4,4-trifluorobutyl)phenyl]phenyl]sulfonylpiperidine-4-carboxylate
SMILESCC(C)(C)OC(=O)C1(S(=O)(=O)c2ccc(-c3ccc(CCCC(F)(F)F)cc3)cc2)CCN(C2CC2)CC1
InChIInChI=1S/C29H36F3NO4S/c1-27(2,3)37-26(34)28(17-19-33(20-18-28)24-12-13-24)38(35,36)25-14-10-23(11-15-25)22-8-6-21(7-9-22)5-4-16-29(30,31)32/h6-11,14-15,24H,4-5,12-13,16-20H2,1-3H3
InChIKeyXESMMORVJQAGJO-UHFFFAOYSA-N
XLogP6.35
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.67
LogP ≤ 56.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-cyclopropyl-4-[4-[4-(4,4,4-trifluorobutyl)phenyl]phenyl]sulfonylpiperidine-4-carboxylate?
The IUPAC name of tert-butyl 1-cyclopropyl-4-[4-[4-(4,4,4-trifluorobutyl)phenyl]phenyl]sulfonylpiperidine-4-carboxylate (CID 58623078) is tert-butyl 1-cyclopropyl-4-[4-[4-(4,4,4-trifluorobutyl)phenyl]phenyl]sulfonylpiperidine-4-carboxylate.
What is the SMILES notation for tert-butyl 1-cyclopropyl-4-[4-[4-(4,4,4-trifluorobutyl)phenyl]phenyl]sulfonylpiperidine-4-carboxylate?
The canonical SMILES for tert-butyl 1-cyclopropyl-4-[4-[4-(4,4,4-trifluorobutyl)phenyl]phenyl]sulfonylpiperidine-4-carboxylate is CC(C)(C)OC(=O)C1(S(=O)(=O)c2ccc(-c3ccc(CCCC(F)(F)F)cc3)cc2)CCN(C2CC2)CC1.
What is the InChIKey of tert-butyl 1-cyclopropyl-4-[4-[4-(4,4,4-trifluorobutyl)phenyl]phenyl]sulfonylpiperidine-4-carboxylate?
The InChIKey is XESMMORVJQAGJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36F3NO4S/c1-27(2,3)37-26(34)28(17-19-33(20-18-28)24-12-13-24)38(35,36)25-14-10-23(11-15-25)22-8-6-21(7-9-22)5-4-16-29(30,31)32/h6-11,14-15,24H,4-5,12-13,16-20H2,1-3H3.
What are the key properties of tert-butyl 1-cyclopropyl-4-[4-[4-(4,4,4-trifluorobutyl)phenyl]phenyl]sulfonylpiperidine-4-carboxylate?
tert-butyl 1-cyclopropyl-4-[4-[4-(4,4,4-trifluorobutyl)phenyl]phenyl]sulfonylpiperidine-4-carboxylate has a molecular weight of 551.67 g/mol, XLogP of 6.35, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-cyclopropyl-4-[4-[4-(4,4,4-trifluorobutyl)phenyl]phenyl]sulfonylpiperidine-4-carboxylate is sourced from PubChem (CID 58623078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).