tert-butyl-[(2S)-1-oxo-1-[[(1R)-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]amino]-3-[3-(trifluoromethyl)phenyl]propan-2-yl]carbamic acid

C24H27F6N3O4 — CID 87342126

IUPACtert-butyl-[(2S)-1-oxo-1-[[(1R)-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]amino]-3-[3-(trifluoromethyl)phenyl]propan-2-yl]carbamic acid
SMILESC[C@@H](NC(=O)[C@H](Cc1cccc(C(F)(F)F)c1)N(C(=O)O)C(C)(C)C)c1ccc(OCC(F)(F)F)cn1
InChIInChI=1S/C24H27F6N3O4/c1-14(18-9-8-17(12-31-18)37-13-23(25,26)27)32-20(34)19(33(21(35)36)22(2,3)4)11-15-6-5-7-16(10-15)24(28,29)30/h5-10,12,14,19H,11,13H2,1-4H3,(H,32,34)(H,35,36)/t14-,19+/m1/s1
InChIKeyUDGLPAFVQCHOAU-KUHUBIRLSA-N
MW535.49 g/mol
LogP5.61
Rot. Bonds8

About tert-butyl-[(2S)-1-oxo-1-[[(1R)-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]amino]-3-[3-(trifluoromethyl)phenyl]propan-2-yl]carbamic acid

tert-butyl-[(2S)-1-oxo-1-[[(1R)-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]amino]-3-[3-(trifluoromethyl)phenyl]propan-2-yl]carbamic acid (PubChem CID 87342126) has the molecular formula C24H27F6N3O4 and a molecular weight of 535.49 g/mol. Its IUPAC name is tert-butyl-[(2S)-1-oxo-1-[[(1R)-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]amino]-3-[3-(trifluoromethyl)phenyl]propan-2-yl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[(2S)-1-oxo-1-[[(1R)-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]amino]-3-[3-(trifluoromethyl)phenyl]propan-2-yl]carbamic acid
PubChem CID87342126
Molecular FormulaC24H27F6N3O4
Molecular Weight535.49 g/mol
Exact Mass535.19
IUPAC Nametert-butyl-[(2S)-1-oxo-1-[[(1R)-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]amino]-3-[3-(trifluoromethyl)phenyl]propan-2-yl]carbamic acid
SMILESC[C@@H](NC(=O)[C@H](Cc1cccc(C(F)(F)F)c1)N(C(=O)O)C(C)(C)C)c1ccc(OCC(F)(F)F)cn1
InChIInChI=1S/C24H27F6N3O4/c1-14(18-9-8-17(12-31-18)37-13-23(25,26)27)32-20(34)19(33(21(35)36)22(2,3)4)11-15-6-5-7-16(10-15)24(28,29)30/h5-10,12,14,19H,11,13H2,1-4H3,(H,32,34)(H,35,36)/t14-,19+/m1/s1
InChIKeyUDGLPAFVQCHOAU-KUHUBIRLSA-N
XLogP5.61
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.49
LogP ≤ 55.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze tert-butyl-[(2S)-1-oxo-1-[[(1R)-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]amino]-3-[3-(trifluoromethyl)phenyl]propan-2-yl]carbamic acid with MolForge

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Related Compounds

2-(4-phenoxyphenoxy)-N-[(1R)-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]acetamide
CID 67290582
N-[(1R)-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]-3-[4-(trifluoromethyl)phenyl]propanamide
CID 87341437
2-chloro-N-[1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]acetamide
CID 118497793
N-[(1R)-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]-2-[3-(trifluoromethoxy)phenoxy]acetamide
CID 87342477
2-(3,5-dimethylphenoxy)-N-[1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]acetamide
CID 67290853
2-amino-N-[(1R)-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]-3-[2-(trifluoromethoxy)phenyl]propanamide
CID 87342561
N-[1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]-5-(trifluoromethyl)pyridine-2-carboxamide
CID 87342332
[(1S)-3-oxo-3-[[(1R)-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]amino]-1-[4-(trifluoromethyl)phenyl]propyl]carbamic acid
CID 118286635
4-phenoxy-N-[(1R)-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]benzamide
CID 67290329
2-(6-chloro-5-fluoro-3-pyridinyl)-N-[1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]acetamide
CID 162543824
[1-oxo-1-[[(1R)-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]amino]-3-[2-(trifluoromethoxy)phenyl]propan-2-yl]carbamic acid
CID 87457661
2-benzyl-N-[1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]-1,3-thiazole-4-carboxamide
CID 67289119

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(2S)-1-oxo-1-[[(1R)-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]amino]-3-[3-(trifluoromethyl)phenyl]propan-2-yl]carbamic acid?
The IUPAC name of tert-butyl-[(2S)-1-oxo-1-[[(1R)-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]amino]-3-[3-(trifluoromethyl)phenyl]propan-2-yl]carbamic acid (CID 87342126) is tert-butyl-[(2S)-1-oxo-1-[[(1R)-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]amino]-3-[3-(trifluoromethyl)phenyl]propan-2-yl]carbamic acid.
What is the SMILES notation for tert-butyl-[(2S)-1-oxo-1-[[(1R)-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]amino]-3-[3-(trifluoromethyl)phenyl]propan-2-yl]carbamic acid?
The canonical SMILES for tert-butyl-[(2S)-1-oxo-1-[[(1R)-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]amino]-3-[3-(trifluoromethyl)phenyl]propan-2-yl]carbamic acid is C[C@@H](NC(=O)[C@H](Cc1cccc(C(F)(F)F)c1)N(C(=O)O)C(C)(C)C)c1ccc(OCC(F)(F)F)cn1.
What is the InChIKey of tert-butyl-[(2S)-1-oxo-1-[[(1R)-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]amino]-3-[3-(trifluoromethyl)phenyl]propan-2-yl]carbamic acid?
The InChIKey is UDGLPAFVQCHOAU-KUHUBIRLSA-N. The full InChI is InChI=1S/C24H27F6N3O4/c1-14(18-9-8-17(12-31-18)37-13-23(25,26)27)32-20(34)19(33(21(35)36)22(2,3)4)11-15-6-5-7-16(10-15)24(28,29)30/h5-10,12,14,19H,11,13H2,1-4H3,(H,32,34)(H,35,36)/t14-,19+/m1/s1.
What are the key properties of tert-butyl-[(2S)-1-oxo-1-[[(1R)-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]amino]-3-[3-(trifluoromethyl)phenyl]propan-2-yl]carbamic acid?
tert-butyl-[(2S)-1-oxo-1-[[(1R)-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]amino]-3-[3-(trifluoromethyl)phenyl]propan-2-yl]carbamic acid has a molecular weight of 535.49 g/mol, XLogP of 5.61, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(2S)-1-oxo-1-[[(1R)-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]amino]-3-[3-(trifluoromethyl)phenyl]propan-2-yl]carbamic acid is sourced from PubChem (CID 87342126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).