tert-butyl N-[[3-[(1S)-1-[5-cyano-3-fluoro-2-(trifluoromethyl)anilino]ethyl]cyclobutyl]methyl]carbamate

C20H25F4N3O2 — CID 156785875

IUPACtert-butyl N-[[3-[(1S)-1-[5-cyano-3-fluoro-2-(trifluoromethyl)anilino]ethyl]cyclobutyl]methyl]carbamate
SMILESC[C@H](Nc1cc(C#N)cc(F)c1C(F)(F)F)C1CC(CNC(=O)OC(C)(C)C)C1
InChIInChI=1S/C20H25F4N3O2/c1-11(14-5-13(6-14)10-26-18(28)29-19(2,3)4)27-16-8-12(9-25)7-15(21)17(16)20(22,23)24/h7-8,11,13-14,27H,5-6,10H2,1-4H3,(H,26,28)/t11-,13?,14?/m0/s1
InChIKeyPGTCTTBKLPAGEZ-XGNXJENSSA-N
MW415.43 g/mol
LogP5.07
Rot. Bonds5

About tert-butyl N-[[3-[(1S)-1-[5-cyano-3-fluoro-2-(trifluoromethyl)anilino]ethyl]cyclobutyl]methyl]carbamate

tert-butyl N-[[3-[(1S)-1-[5-cyano-3-fluoro-2-(trifluoromethyl)anilino]ethyl]cyclobutyl]methyl]carbamate (PubChem CID 156785875) has the molecular formula C20H25F4N3O2 and a molecular weight of 415.43 g/mol. Its IUPAC name is tert-butyl N-[[3-[(1S)-1-[5-cyano-3-fluoro-2-(trifluoromethyl)anilino]ethyl]cyclobutyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[3-[(1S)-1-[5-cyano-3-fluoro-2-(trifluoromethyl)anilino]ethyl]cyclobutyl]methyl]carbamate
PubChem CID156785875
Molecular FormulaC20H25F4N3O2
Molecular Weight415.43 g/mol
Exact Mass415.19
IUPAC Nametert-butyl N-[[3-[(1S)-1-[5-cyano-3-fluoro-2-(trifluoromethyl)anilino]ethyl]cyclobutyl]methyl]carbamate
SMILESC[C@H](Nc1cc(C#N)cc(F)c1C(F)(F)F)C1CC(CNC(=O)OC(C)(C)C)C1
InChIInChI=1S/C20H25F4N3O2/c1-11(14-5-13(6-14)10-26-18(28)29-19(2,3)4)27-16-8-12(9-25)7-15(21)17(16)20(22,23)24/h7-8,11,13-14,27H,5-6,10H2,1-4H3,(H,26,28)/t11-,13?,14?/m0/s1
InChIKeyPGTCTTBKLPAGEZ-XGNXJENSSA-N
XLogP5.07
TPSA74.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.43
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze tert-butyl N-[[3-[(1S)-1-[5-cyano-3-fluoro-2-(trifluoromethyl)anilino]ethyl]cyclobutyl]methyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[3-(1-acetamido-3,3,3-trifluoropropyl)phenyl]carbamate
CID 78324514
Tert-butyl trans-4-[(4-cyano-3-fluorophenyl)amino]cyclohexylcarbamate
CID 11984404
ethyl N-[2-cyano-5-(trifluoromethyl)phenyl]carbamate
CID 18368163
tert-butyl N-[2-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]amino]ethyl]carbamate
CID 18727095
Tert-butyl 1-(3-cyano-5-fluorophenyl)piperidin-4-ylcarbamate
CID 21090458
[1-(4-Cyano-3,5-difluoro-phenyl)-piperidin-4-yl]-carbamic acid tert-butyl ester
CID 21090459
tert-butyl N-[1-[5-fluoro-6-(trifluoromethyl)-2,3-dihydroindol-1-yl]propan-2-yl]carbamate
CID 22612719
[4-[2-Cyano-5-(trifluoromethyl)anilino]-6-methylheptyl]carbamic acid
CID 22715127
ethyl N-(2-cyano-4-fluoro-5-methylphenyl)carbamate
CID 58475437
tert-butyl N-[2-[4-isocyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]ethyl]carbamate
CID 58668744
ethyl N-[2-cyano-4-fluoro-5-(trifluoromethyl)phenyl]carbamate
CID 59320614
tert-butyl N-[4-fluoro-3-[(propan-2-ylamino)methyl]phenyl]carbamate
CID 59419093

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[3-[(1S)-1-[5-cyano-3-fluoro-2-(trifluoromethyl)anilino]ethyl]cyclobutyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[3-[(1S)-1-[5-cyano-3-fluoro-2-(trifluoromethyl)anilino]ethyl]cyclobutyl]methyl]carbamate (CID 156785875) is tert-butyl N-[[3-[(1S)-1-[5-cyano-3-fluoro-2-(trifluoromethyl)anilino]ethyl]cyclobutyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[3-[(1S)-1-[5-cyano-3-fluoro-2-(trifluoromethyl)anilino]ethyl]cyclobutyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[3-[(1S)-1-[5-cyano-3-fluoro-2-(trifluoromethyl)anilino]ethyl]cyclobutyl]methyl]carbamate is C[C@H](Nc1cc(C#N)cc(F)c1C(F)(F)F)C1CC(CNC(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl N-[[3-[(1S)-1-[5-cyano-3-fluoro-2-(trifluoromethyl)anilino]ethyl]cyclobutyl]methyl]carbamate?
The InChIKey is PGTCTTBKLPAGEZ-XGNXJENSSA-N. The full InChI is InChI=1S/C20H25F4N3O2/c1-11(14-5-13(6-14)10-26-18(28)29-19(2,3)4)27-16-8-12(9-25)7-15(21)17(16)20(22,23)24/h7-8,11,13-14,27H,5-6,10H2,1-4H3,(H,26,28)/t11-,13?,14?/m0/s1.
What are the key properties of tert-butyl N-[[3-[(1S)-1-[5-cyano-3-fluoro-2-(trifluoromethyl)anilino]ethyl]cyclobutyl]methyl]carbamate?
tert-butyl N-[[3-[(1S)-1-[5-cyano-3-fluoro-2-(trifluoromethyl)anilino]ethyl]cyclobutyl]methyl]carbamate has a molecular weight of 415.43 g/mol, XLogP of 5.07, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[3-[(1S)-1-[5-cyano-3-fluoro-2-(trifluoromethyl)anilino]ethyl]cyclobutyl]methyl]carbamate is sourced from PubChem (CID 156785875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).