tert-butyl N-[(2S)-3-(4-fluorophenyl)-1-oxo-1-[[(1R)-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]amino]propan-2-yl]carbamate

C23H27F4N3O4 — CID 150749233

IUPACtert-butyl N-[(2S)-3-(4-fluorophenyl)-1-oxo-1-[[(1R)-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]amino]propan-2-yl]carbamate
SMILESC[C@@H](NC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)OC(C)(C)C)c1ccc(OCC(F)(F)F)cn1
InChIInChI=1S/C23H27F4N3O4/c1-14(18-10-9-17(12-28-18)33-13-23(25,26)27)29-20(31)19(30-21(32)34-22(2,3)4)11-15-5-7-16(24)8-6-15/h5-10,12,14,19H,11,13H2,1-4H3,(H,29,31)(H,30,32)/t14-,19+/m1/s1
InChIKeyJVMWXWKRJANTKN-KUHUBIRLSA-N
MW485.48 g/mol
LogP4.47
Rot. Bonds8

About tert-butyl N-[(2S)-3-(4-fluorophenyl)-1-oxo-1-[[(1R)-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]amino]propan-2-yl]carbamate

tert-butyl N-[(2S)-3-(4-fluorophenyl)-1-oxo-1-[[(1R)-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]amino]propan-2-yl]carbamate (PubChem CID 150749233) has the molecular formula C23H27F4N3O4 and a molecular weight of 485.48 g/mol. Its IUPAC name is tert-butyl N-[(2S)-3-(4-fluorophenyl)-1-oxo-1-[[(1R)-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]amino]propan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-3-(4-fluorophenyl)-1-oxo-1-[[(1R)-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]amino]propan-2-yl]carbamate
PubChem CID150749233
Molecular FormulaC23H27F4N3O4
Molecular Weight485.48 g/mol
Exact Mass485.19
IUPAC Nametert-butyl N-[(2S)-3-(4-fluorophenyl)-1-oxo-1-[[(1R)-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]amino]propan-2-yl]carbamate
SMILESC[C@@H](NC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)OC(C)(C)C)c1ccc(OCC(F)(F)F)cn1
InChIInChI=1S/C23H27F4N3O4/c1-14(18-10-9-17(12-28-18)33-13-23(25,26)27)29-20(31)19(30-21(32)34-22(2,3)4)11-15-5-7-16(24)8-6-15/h5-10,12,14,19H,11,13H2,1-4H3,(H,29,31)(H,30,32)/t14-,19+/m1/s1
InChIKeyJVMWXWKRJANTKN-KUHUBIRLSA-N
XLogP4.47
TPSA89.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.48
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[(2S)-3-(4-fluorophenyl)-1-oxo-1-[[(1R)-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]amino]propan-2-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 3-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 67279196
2-amino-N-[(1R)-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]-3-[2-(trifluoromethoxy)phenyl]propanamide
CID 87342561
propan-2-yl (2R)-3-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 24879994
5-fluoro-N-[(1R)-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]-1H-indole-2-carboxamide
CID 67289264
2-(6-chloro-5-fluoro-3-pyridinyl)-N-[1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]acetamide
CID 162543824
methyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]propanoate
CID 46211901
benzyl N-[1-[[(2S)-1-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-[4-(2,2,2-trifluoroethoxy)phenyl]propan-2-yl]carbamate
CID 90301490
N-[(1S)-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]-4-(trifluoromethoxy)benzamide
CID 87340431
methyl (2S,4S)-5-[1-(4-fluorophenyl)propan-2-ylamino]-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 90333017
5-(4-fluorophenyl)-2,2-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 154959396
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
2-[4-(3-methylpyrazin-2-yl)phenyl]-N-[1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]acetamide
CID 74819774

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-3-(4-fluorophenyl)-1-oxo-1-[[(1R)-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]amino]propan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-3-(4-fluorophenyl)-1-oxo-1-[[(1R)-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]amino]propan-2-yl]carbamate (CID 150749233) is tert-butyl N-[(2S)-3-(4-fluorophenyl)-1-oxo-1-[[(1R)-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]amino]propan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-3-(4-fluorophenyl)-1-oxo-1-[[(1R)-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]amino]propan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-3-(4-fluorophenyl)-1-oxo-1-[[(1R)-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]amino]propan-2-yl]carbamate is C[C@@H](NC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)OC(C)(C)C)c1ccc(OCC(F)(F)F)cn1.
What is the InChIKey of tert-butyl N-[(2S)-3-(4-fluorophenyl)-1-oxo-1-[[(1R)-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]amino]propan-2-yl]carbamate?
The InChIKey is JVMWXWKRJANTKN-KUHUBIRLSA-N. The full InChI is InChI=1S/C23H27F4N3O4/c1-14(18-10-9-17(12-28-18)33-13-23(25,26)27)29-20(31)19(30-21(32)34-22(2,3)4)11-15-5-7-16(24)8-6-15/h5-10,12,14,19H,11,13H2,1-4H3,(H,29,31)(H,30,32)/t14-,19+/m1/s1.
What are the key properties of tert-butyl N-[(2S)-3-(4-fluorophenyl)-1-oxo-1-[[(1R)-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]amino]propan-2-yl]carbamate?
tert-butyl N-[(2S)-3-(4-fluorophenyl)-1-oxo-1-[[(1R)-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]amino]propan-2-yl]carbamate has a molecular weight of 485.48 g/mol, XLogP of 4.47, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-3-(4-fluorophenyl)-1-oxo-1-[[(1R)-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]amino]propan-2-yl]carbamate is sourced from PubChem (CID 150749233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).