tert-butyl N-[(1S)-1-[5-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]ethyl]carbamate

C18H20F3N3O2 — CID 90451683

IUPACtert-butyl N-[(1S)-1-[5-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]ethyl]carbamate
SMILESC[C@H](NC(=O)OC(C)(C)C)c1ccc(-c2ccc(C(F)(F)F)nc2)cn1
InChIInChI=1S/C18H20F3N3O2/c1-11(24-16(25)26-17(2,3)4)14-7-5-12(9-22-14)13-6-8-15(23-10-13)18(19,20)21/h5-11H,1-4H3,(H,24,25)/t11-/m0/s1
InChIKeyNUEWJORNBPHZGI-NSHDSACASA-N
MW367.37 g/mol
LogP4.75
Rot. Bonds3

About tert-butyl N-[(1S)-1-[5-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]ethyl]carbamate

tert-butyl N-[(1S)-1-[5-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]ethyl]carbamate (PubChem CID 90451683) has the molecular formula C18H20F3N3O2 and a molecular weight of 367.37 g/mol. Its IUPAC name is tert-butyl N-[(1S)-1-[5-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-1-[5-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]ethyl]carbamate
PubChem CID90451683
Molecular FormulaC18H20F3N3O2
Molecular Weight367.37 g/mol
Exact Mass367.15
IUPAC Nametert-butyl N-[(1S)-1-[5-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]ethyl]carbamate
SMILESC[C@H](NC(=O)OC(C)(C)C)c1ccc(-c2ccc(C(F)(F)F)nc2)cn1
InChIInChI=1S/C18H20F3N3O2/c1-11(24-16(25)26-17(2,3)4)14-7-5-12(9-22-14)13-6-8-15(23-10-13)18(19,20)21/h5-11H,1-4H3,(H,24,25)/t11-/m0/s1
InChIKeyNUEWJORNBPHZGI-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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Related Compounds

((R)-8-(4-(trifluoromethyl)phenyl)-N-((S)-1,1,1-trifluoropropan-2-yl)-5,6-dihydro-1,7-naphthyridine-
CID 90655362
[3-{4-[Cyano-(2-methyl-pyridin-3-yl)-methyl]-piperazin-1-yl}-3-oxo-1-(4-trifluoromethyl-phenyl)-propyl]-carbamic acid methyl ester
CID 10051215
rac-N1-(1-(pyridin-2-yl)ethyl)-N1-((3-(trifluoromethyl)pyridin-2-yl)methyl)butane-1,4-diamine
CID 53325442
1,1,1,3,3,3-Hexafluoropropan-2-yl 4-(dipyridin-3-ylmethyl)piperazine-1-carboxylate
CID 71656799
1-[(S)-(3-fluoropyridin-2-yl)-[4-(trifluoromethyl)phenyl]methyl]-3-[(2S)-1,1,1-trifluoropropan-2-yl]urea
CID 89310839
1-[(S)-[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)pyridin-2-yl]methyl]-3-[(2S)-1,1,1-trifluoropropan-2-yl]urea
CID 89330114
Methyl N-[2-(4-phenylpiperazin-1-YL)-2-(pyridin-3-YL)ethyl]carbamate
CID 3503413
methyl N-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-pyridin-3-ylethyl]carbamate
CID 4070060
tert-butyl N-[2-fluoro-4-[4-(2-methyl-1-pyridin-4-ylprop-1-enyl)phenyl]phenyl]carbamate
CID 46854611
N-[(4-fluorophenyl)-(3-methyl-2-pyridinyl)methyl]-1-propylpiperidine-4-carboxamide
CID 46944010
Tert-butyl 4-[pyridin-3-yl-[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
CID 56682377
tert-butyl 4-[N-pyridin-3-yl-4-(trifluoromethyl)anilino]piperidine-1-carboxylate
CID 76336702

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-1-[5-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-1-[5-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]ethyl]carbamate (CID 90451683) is tert-butyl N-[(1S)-1-[5-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-1-[5-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-1-[5-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]ethyl]carbamate is C[C@H](NC(=O)OC(C)(C)C)c1ccc(-c2ccc(C(F)(F)F)nc2)cn1.
What is the InChIKey of tert-butyl N-[(1S)-1-[5-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]ethyl]carbamate?
The InChIKey is NUEWJORNBPHZGI-NSHDSACASA-N. The full InChI is InChI=1S/C18H20F3N3O2/c1-11(24-16(25)26-17(2,3)4)14-7-5-12(9-22-14)13-6-8-15(23-10-13)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-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]ethyl]carbamate?
tert-butyl N-[(1S)-1-[5-[6-(trifluoromethyl)-3-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-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]ethyl]carbamate is sourced from PubChem (CID 90451683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).