tert-butyl N-[1-[3-bromo-5-[4-(trifluoromethyl)phenyl]-4-pyridinyl]piperidin-4-yl]carbamate

C22H25BrF3N3O2 — CID 125376810

IUPACtert-butyl N-[1-[3-bromo-5-[4-(trifluoromethyl)phenyl]-4-pyridinyl]piperidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(c2c(Br)cncc2-c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C22H25BrF3N3O2/c1-21(2,3)31-20(30)28-16-8-10-29(11-9-16)19-17(12-27-13-18(19)23)14-4-6-15(7-5-14)22(24,25)26/h4-7,12-13,16H,8-11H2,1-3H3,(H,28,30)
InChIKeyIWPORJPAALFMLC-UHFFFAOYSA-N
MW500.36 g/mol
LogP6.02
Rot. Bonds3

About tert-butyl N-[1-[3-bromo-5-[4-(trifluoromethyl)phenyl]-4-pyridinyl]piperidin-4-yl]carbamate

tert-butyl N-[1-[3-bromo-5-[4-(trifluoromethyl)phenyl]-4-pyridinyl]piperidin-4-yl]carbamate (PubChem CID 125376810) has the molecular formula C22H25BrF3N3O2 and a molecular weight of 500.36 g/mol. Its IUPAC name is tert-butyl N-[1-[3-bromo-5-[4-(trifluoromethyl)phenyl]-4-pyridinyl]piperidin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[3-bromo-5-[4-(trifluoromethyl)phenyl]-4-pyridinyl]piperidin-4-yl]carbamate
PubChem CID125376810
Molecular FormulaC22H25BrF3N3O2
Molecular Weight500.36 g/mol
Exact Mass499.11
IUPAC Nametert-butyl N-[1-[3-bromo-5-[4-(trifluoromethyl)phenyl]-4-pyridinyl]piperidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(c2c(Br)cncc2-c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C22H25BrF3N3O2/c1-21(2,3)31-20(30)28-16-8-10-29(11-9-16)19-17(12-27-13-18(19)23)14-4-6-15(7-5-14)22(24,25)26/h4-7,12-13,16H,8-11H2,1-3H3,(H,28,30)
InChIKeyIWPORJPAALFMLC-UHFFFAOYSA-N
XLogP6.02
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.36
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[3-bromo-5-[4-(trifluoromethyl)phenyl]-4-pyridinyl]piperidin-4-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[3-bromo-5-[4-(trifluoromethyl)phenyl]-4-pyridinyl]piperidin-4-yl]carbamate (CID 125376810) is tert-butyl N-[1-[3-bromo-5-[4-(trifluoromethyl)phenyl]-4-pyridinyl]piperidin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[3-bromo-5-[4-(trifluoromethyl)phenyl]-4-pyridinyl]piperidin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[3-bromo-5-[4-(trifluoromethyl)phenyl]-4-pyridinyl]piperidin-4-yl]carbamate is CC(C)(C)OC(=O)NC1CCN(c2c(Br)cncc2-c2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of tert-butyl N-[1-[3-bromo-5-[4-(trifluoromethyl)phenyl]-4-pyridinyl]piperidin-4-yl]carbamate?
The InChIKey is IWPORJPAALFMLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25BrF3N3O2/c1-21(2,3)31-20(30)28-16-8-10-29(11-9-16)19-17(12-27-13-18(19)23)14-4-6-15(7-5-14)22(24,25)26/h4-7,12-13,16H,8-11H2,1-3H3,(H,28,30).
What are the key properties of tert-butyl N-[1-[3-bromo-5-[4-(trifluoromethyl)phenyl]-4-pyridinyl]piperidin-4-yl]carbamate?
tert-butyl N-[1-[3-bromo-5-[4-(trifluoromethyl)phenyl]-4-pyridinyl]piperidin-4-yl]carbamate has a molecular weight of 500.36 g/mol, XLogP of 6.02, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[3-bromo-5-[4-(trifluoromethyl)phenyl]-4-pyridinyl]piperidin-4-yl]carbamate is sourced from PubChem (CID 125376810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).