tert-butyl N-[(2R)-2-(1-methylpyrazol-4-yl)-2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]carbamate

C17H21F3N4O2 — CID 129409449

IUPACtert-butyl N-[(2R)-2-(1-methylpyrazol-4-yl)-2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]carbamate
SMILESCn1cc([C@H](CNC(=O)OC(C)(C)C)c2ccc(C(F)(F)F)nc2)cn1
InChIInChI=1S/C17H21F3N4O2/c1-16(2,3)26-15(25)22-9-13(12-8-23-24(4)10-12)11-5-6-14(21-7-11)17(18,19)20/h5-8,10,13H,9H2,1-4H3,(H,22,25)/t13-/m1/s1
InChIKeyUJEJRGACRCXUKV-CYBMUJFWSA-N
MW370.38 g/mol
LogP3.49
Rot. Bonds4

About tert-butyl N-[(2R)-2-(1-methylpyrazol-4-yl)-2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]carbamate

tert-butyl N-[(2R)-2-(1-methylpyrazol-4-yl)-2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]carbamate (PubChem CID 129409449) has the molecular formula C17H21F3N4O2 and a molecular weight of 370.38 g/mol. Its IUPAC name is tert-butyl N-[(2R)-2-(1-methylpyrazol-4-yl)-2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R)-2-(1-methylpyrazol-4-yl)-2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]carbamate
PubChem CID129409449
Molecular FormulaC17H21F3N4O2
Molecular Weight370.38 g/mol
Exact Mass370.16
IUPAC Nametert-butyl N-[(2R)-2-(1-methylpyrazol-4-yl)-2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]carbamate
SMILESCn1cc([C@H](CNC(=O)OC(C)(C)C)c2ccc(C(F)(F)F)nc2)cn1
InChIInChI=1S/C17H21F3N4O2/c1-16(2,3)26-15(25)22-9-13(12-8-23-24(4)10-12)11-5-6-14(21-7-11)17(18,19)20/h5-8,10,13H,9H2,1-4H3,(H,22,25)/t13-/m1/s1
InChIKeyUJEJRGACRCXUKV-CYBMUJFWSA-N
XLogP3.49
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.38
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-2-(1-methylpyrazol-4-yl)-2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[(2R)-2-(1-methylpyrazol-4-yl)-2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]carbamate (CID 129409449) is tert-butyl N-[(2R)-2-(1-methylpyrazol-4-yl)-2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R)-2-(1-methylpyrazol-4-yl)-2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[(2R)-2-(1-methylpyrazol-4-yl)-2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]carbamate is Cn1cc([C@H](CNC(=O)OC(C)(C)C)c2ccc(C(F)(F)F)nc2)cn1.
What is the InChIKey of tert-butyl N-[(2R)-2-(1-methylpyrazol-4-yl)-2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]carbamate?
The InChIKey is UJEJRGACRCXUKV-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H21F3N4O2/c1-16(2,3)26-15(25)22-9-13(12-8-23-24(4)10-12)11-5-6-14(21-7-11)17(18,19)20/h5-8,10,13H,9H2,1-4H3,(H,22,25)/t13-/m1/s1.
What are the key properties of tert-butyl N-[(2R)-2-(1-methylpyrazol-4-yl)-2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]carbamate?
tert-butyl N-[(2R)-2-(1-methylpyrazol-4-yl)-2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]carbamate has a molecular weight of 370.38 g/mol, XLogP of 3.49, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R)-2-(1-methylpyrazol-4-yl)-2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]carbamate is sourced from PubChem (CID 129409449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).