tert-butyl N-[1-(1-methylbenzotriazole-5-carbonyl)-6-(trifluoromethyl)piperidin-3-yl]carbamate

C19H24F3N5O3 — CID 75448029

IUPACtert-butyl N-[1-(1-methylbenzotriazole-5-carbonyl)-6-(trifluoromethyl)piperidin-3-yl]carbamate
SMILESCn1nnc2cc(C(=O)N3CC(NC(=O)OC(C)(C)C)CCC3C(F)(F)F)ccc21
InChIInChI=1S/C19H24F3N5O3/c1-18(2,3)30-17(29)23-12-6-8-15(19(20,21)22)27(10-12)16(28)11-5-7-14-13(9-11)24-25-26(14)4/h5,7,9,12,15H,6,8,10H2,1-4H3,(H,23,29)
InChIKeyGGBPRONTRYDGLL-UHFFFAOYSA-N
MW427.43 g/mol
LogP3.03
Rot. Bonds2

About tert-butyl N-[1-(1-methylbenzotriazole-5-carbonyl)-6-(trifluoromethyl)piperidin-3-yl]carbamate

tert-butyl N-[1-(1-methylbenzotriazole-5-carbonyl)-6-(trifluoromethyl)piperidin-3-yl]carbamate (PubChem CID 75448029) has the molecular formula C19H24F3N5O3 and a molecular weight of 427.43 g/mol. Its IUPAC name is tert-butyl N-[1-(1-methylbenzotriazole-5-carbonyl)-6-(trifluoromethyl)piperidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(1-methylbenzotriazole-5-carbonyl)-6-(trifluoromethyl)piperidin-3-yl]carbamate
PubChem CID75448029
Molecular FormulaC19H24F3N5O3
Molecular Weight427.43 g/mol
Exact Mass427.18
IUPAC Nametert-butyl N-[1-(1-methylbenzotriazole-5-carbonyl)-6-(trifluoromethyl)piperidin-3-yl]carbamate
SMILESCn1nnc2cc(C(=O)N3CC(NC(=O)OC(C)(C)C)CCC3C(F)(F)F)ccc21
InChIInChI=1S/C19H24F3N5O3/c1-18(2,3)30-17(29)23-12-6-8-15(19(20,21)22)27(10-12)16(28)11-5-7-14-13(9-11)24-25-26(14)4/h5,7,9,12,15H,6,8,10H2,1-4H3,(H,23,29)
InChIKeyGGBPRONTRYDGLL-UHFFFAOYSA-N
XLogP3.03
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.43
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(1-methylbenzotriazole-5-carbonyl)-6-(trifluoromethyl)piperidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[1-(1-methylbenzotriazole-5-carbonyl)-6-(trifluoromethyl)piperidin-3-yl]carbamate (CID 75448029) is tert-butyl N-[1-(1-methylbenzotriazole-5-carbonyl)-6-(trifluoromethyl)piperidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(1-methylbenzotriazole-5-carbonyl)-6-(trifluoromethyl)piperidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-(1-methylbenzotriazole-5-carbonyl)-6-(trifluoromethyl)piperidin-3-yl]carbamate is Cn1nnc2cc(C(=O)N3CC(NC(=O)OC(C)(C)C)CCC3C(F)(F)F)ccc21.
What is the InChIKey of tert-butyl N-[1-(1-methylbenzotriazole-5-carbonyl)-6-(trifluoromethyl)piperidin-3-yl]carbamate?
The InChIKey is GGBPRONTRYDGLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24F3N5O3/c1-18(2,3)30-17(29)23-12-6-8-15(19(20,21)22)27(10-12)16(28)11-5-7-14-13(9-11)24-25-26(14)4/h5,7,9,12,15H,6,8,10H2,1-4H3,(H,23,29).
What are the key properties of tert-butyl N-[1-(1-methylbenzotriazole-5-carbonyl)-6-(trifluoromethyl)piperidin-3-yl]carbamate?
tert-butyl N-[1-(1-methylbenzotriazole-5-carbonyl)-6-(trifluoromethyl)piperidin-3-yl]carbamate has a molecular weight of 427.43 g/mol, XLogP of 3.03, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(1-methylbenzotriazole-5-carbonyl)-6-(trifluoromethyl)piperidin-3-yl]carbamate is sourced from PubChem (CID 75448029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).