tert-butyl N-[(1S)-1-[5-[2-(trifluoromethyl)-4-pyridinyl]-2-pyridinyl]ethyl]carbamate

C18H20F3N3O2 — CID 90451682

IUPACtert-butyl N-[(1S)-1-[5-[2-(trifluoromethyl)-4-pyridinyl]-2-pyridinyl]ethyl]carbamate
SMILESC[C@H](NC(=O)OC(C)(C)C)c1ccc(-c2ccnc(C(F)(F)F)c2)cn1
InChIInChI=1S/C18H20F3N3O2/c1-11(24-16(25)26-17(2,3)4)14-6-5-13(10-23-14)12-7-8-22-15(9-12)18(19,20)21/h5-11H,1-4H3,(H,24,25)/t11-/m0/s1
InChIKeyCZMIKZOBLDBLLX-NSHDSACASA-N
MW367.37 g/mol
LogP4.75
Rot. Bonds3

About tert-butyl N-[(1S)-1-[5-[2-(trifluoromethyl)-4-pyridinyl]-2-pyridinyl]ethyl]carbamate

tert-butyl N-[(1S)-1-[5-[2-(trifluoromethyl)-4-pyridinyl]-2-pyridinyl]ethyl]carbamate (PubChem CID 90451682) has the molecular formula C18H20F3N3O2 and a molecular weight of 367.37 g/mol. Its IUPAC name is tert-butyl N-[(1S)-1-[5-[2-(trifluoromethyl)-4-pyridinyl]-2-pyridinyl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-1-[5-[2-(trifluoromethyl)-4-pyridinyl]-2-pyridinyl]ethyl]carbamate
PubChem CID90451682
Molecular FormulaC18H20F3N3O2
Molecular Weight367.37 g/mol
Exact Mass367.15
IUPAC Nametert-butyl N-[(1S)-1-[5-[2-(trifluoromethyl)-4-pyridinyl]-2-pyridinyl]ethyl]carbamate
SMILESC[C@H](NC(=O)OC(C)(C)C)c1ccc(-c2ccnc(C(F)(F)F)c2)cn1
InChIInChI=1S/C18H20F3N3O2/c1-11(24-16(25)26-17(2,3)4)14-6-5-13(10-23-14)12-7-8-22-15(9-12)18(19,20)21/h5-11H,1-4H3,(H,24,25)/t11-/m0/s1
InChIKeyCZMIKZOBLDBLLX-NSHDSACASA-N
XLogP4.75
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.37
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-1-[5-[2-(trifluoromethyl)-4-pyridinyl]-2-pyridinyl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-1-[5-[2-(trifluoromethyl)-4-pyridinyl]-2-pyridinyl]ethyl]carbamate (CID 90451682) is tert-butyl N-[(1S)-1-[5-[2-(trifluoromethyl)-4-pyridinyl]-2-pyridinyl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-1-[5-[2-(trifluoromethyl)-4-pyridinyl]-2-pyridinyl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-1-[5-[2-(trifluoromethyl)-4-pyridinyl]-2-pyridinyl]ethyl]carbamate is C[C@H](NC(=O)OC(C)(C)C)c1ccc(-c2ccnc(C(F)(F)F)c2)cn1.
What is the InChIKey of tert-butyl N-[(1S)-1-[5-[2-(trifluoromethyl)-4-pyridinyl]-2-pyridinyl]ethyl]carbamate?
The InChIKey is CZMIKZOBLDBLLX-NSHDSACASA-N. The full InChI is InChI=1S/C18H20F3N3O2/c1-11(24-16(25)26-17(2,3)4)14-6-5-13(10-23-14)12-7-8-22-15(9-12)18(19,20)21/h5-11H,1-4H3,(H,24,25)/t11-/m0/s1.
What are the key properties of tert-butyl N-[(1S)-1-[5-[2-(trifluoromethyl)-4-pyridinyl]-2-pyridinyl]ethyl]carbamate?
tert-butyl N-[(1S)-1-[5-[2-(trifluoromethyl)-4-pyridinyl]-2-pyridinyl]ethyl]carbamate has a molecular weight of 367.37 g/mol, XLogP of 4.75, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-1-[5-[2-(trifluoromethyl)-4-pyridinyl]-2-pyridinyl]ethyl]carbamate is sourced from PubChem (CID 90451682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).