tert-butyl 4-[[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]carbamoyl]piperidine-1-carboxylate

C22H24F6N4O3 — CID 22288408

IUPACtert-butyl 4-[[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]carbamoyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(=O)Nc2ccc(-n3nc(C(F)(F)F)cc3C(F)(F)F)cc2)CC1
InChIInChI=1S/C22H24F6N4O3/c1-20(2,3)35-19(34)31-10-8-13(9-11-31)18(33)29-14-4-6-15(7-5-14)32-17(22(26,27)28)12-16(30-32)21(23,24)25/h4-7,12-13H,8-11H2,1-3H3,(H,29,33)
InChIKeyCOLPFXUXVVEJCJ-UHFFFAOYSA-N
MW506.45 g/mol
LogP5.50
Rot. Bonds3

About tert-butyl 4-[[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]carbamoyl]piperidine-1-carboxylate

tert-butyl 4-[[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]carbamoyl]piperidine-1-carboxylate (PubChem CID 22288408) has the molecular formula C22H24F6N4O3 and a molecular weight of 506.45 g/mol. Its IUPAC name is tert-butyl 4-[[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]carbamoyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]carbamoyl]piperidine-1-carboxylate
PubChem CID22288408
Molecular FormulaC22H24F6N4O3
Molecular Weight506.45 g/mol
Exact Mass506.18
IUPAC Nametert-butyl 4-[[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]carbamoyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(=O)Nc2ccc(-n3nc(C(F)(F)F)cc3C(F)(F)F)cc2)CC1
InChIInChI=1S/C22H24F6N4O3/c1-20(2,3)35-19(34)31-10-8-13(9-11-31)18(33)29-14-4-6-15(7-5-14)32-17(22(26,27)28)12-16(30-32)21(23,24)25/h4-7,12-13H,8-11H2,1-3H3,(H,29,33)
InChIKeyCOLPFXUXVVEJCJ-UHFFFAOYSA-N
XLogP5.50
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.45
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]carbamoyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]carbamoyl]piperidine-1-carboxylate (CID 22288408) is tert-butyl 4-[[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]carbamoyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]carbamoyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]carbamoyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(C(=O)Nc2ccc(-n3nc(C(F)(F)F)cc3C(F)(F)F)cc2)CC1.
What is the InChIKey of tert-butyl 4-[[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]carbamoyl]piperidine-1-carboxylate?
The InChIKey is COLPFXUXVVEJCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F6N4O3/c1-20(2,3)35-19(34)31-10-8-13(9-11-31)18(33)29-14-4-6-15(7-5-14)32-17(22(26,27)28)12-16(30-32)21(23,24)25/h4-7,12-13H,8-11H2,1-3H3,(H,29,33).
What are the key properties of tert-butyl 4-[[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]carbamoyl]piperidine-1-carboxylate?
tert-butyl 4-[[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]carbamoyl]piperidine-1-carboxylate has a molecular weight of 506.45 g/mol, XLogP of 5.50, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]carbamoyl]piperidine-1-carboxylate is sourced from PubChem (CID 22288408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).