tert-butyl 4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-2-(phenylmethoxycarbonylamino)butanoate

C23H24F5NO4 — CID 155695245

IUPACtert-butyl 4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-2-(phenylmethoxycarbonylamino)butanoate
SMILESCC(C)(C)OC(=O)C(CCc1cc(F)c(C(F)(F)F)c(F)c1)NC(=O)OCc1ccccc1
InChIInChI=1S/C23H24F5NO4/c1-22(2,3)33-20(30)18(29-21(31)32-13-14-7-5-4-6-8-14)10-9-15-11-16(24)19(17(25)12-15)23(26,27)28/h4-8,11-12,18H,9-10,13H2,1-3H3,(H,29,31)
InChIKeyNJDKKUCDOMCOGM-UHFFFAOYSA-N
MW473.44 g/mol
LogP5.55
Rot. Bonds7

About tert-butyl 4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-2-(phenylmethoxycarbonylamino)butanoate

tert-butyl 4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-2-(phenylmethoxycarbonylamino)butanoate (PubChem CID 155695245) has the molecular formula C23H24F5NO4 and a molecular weight of 473.44 g/mol. Its IUPAC name is tert-butyl 4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-2-(phenylmethoxycarbonylamino)butanoate.

Molecular Properties

Compound Nametert-butyl 4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-2-(phenylmethoxycarbonylamino)butanoate
PubChem CID155695245
Molecular FormulaC23H24F5NO4
Molecular Weight473.44 g/mol
Exact Mass473.16
IUPAC Nametert-butyl 4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-2-(phenylmethoxycarbonylamino)butanoate
SMILESCC(C)(C)OC(=O)C(CCc1cc(F)c(C(F)(F)F)c(F)c1)NC(=O)OCc1ccccc1
InChIInChI=1S/C23H24F5NO4/c1-22(2,3)33-20(30)18(29-21(31)32-13-14-7-5-4-6-8-14)10-9-15-11-16(24)19(17(25)12-15)23(26,27)28/h4-8,11-12,18H,9-10,13H2,1-3H3,(H,29,31)
InChIKeyNJDKKUCDOMCOGM-UHFFFAOYSA-N
XLogP5.55
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.44
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[3,5-difluoro-4-(trifluoromethyl)phenyl]-2-(phenylmethoxycarbonylamino)propanoic acid
CID 155695528
tert-butyl 6-amino-2-(phenylmethoxycarbonylamino)hexanoate;hydrochloride
CID 67690188
(3S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid
CID 10903400
1-O-tert-butyl 5-O-methyl (2R)-2-(phenylmethoxycarbonylamino)pentanedioate
CID 10594076
tert-butyl 2-(phenylmethoxycarbonylamino)-5-sulfanylpentanoate
CID 18957231
tert-butyl (2S)-3-bromo-2-(phenylmethoxycarbonylamino)propanoate
CID 140830788
tert-butyl (2S)-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)propanoate
CID 10915135
3-hydroxy-2-[[5-[(2-methylpropan-2-yl)oxy]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoic acid
CID 135285136
dibenzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)heptanedioate
CID 91157508
tert-butyl (2S)-2-(phenylmethoxycarbonylamino)pent-4-ynoate
CID 150767368
tert-butyl 4-(methoxymethoxy)-2-(phenylmethoxycarbonylamino)butanoate
CID 141053861
(2S)-4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid
CID 156691385

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-2-(phenylmethoxycarbonylamino)butanoate?
The IUPAC name of tert-butyl 4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-2-(phenylmethoxycarbonylamino)butanoate (CID 155695245) is tert-butyl 4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-2-(phenylmethoxycarbonylamino)butanoate.
What is the SMILES notation for tert-butyl 4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-2-(phenylmethoxycarbonylamino)butanoate?
The canonical SMILES for tert-butyl 4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-2-(phenylmethoxycarbonylamino)butanoate is CC(C)(C)OC(=O)C(CCc1cc(F)c(C(F)(F)F)c(F)c1)NC(=O)OCc1ccccc1.
What is the InChIKey of tert-butyl 4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-2-(phenylmethoxycarbonylamino)butanoate?
The InChIKey is NJDKKUCDOMCOGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F5NO4/c1-22(2,3)33-20(30)18(29-21(31)32-13-14-7-5-4-6-8-14)10-9-15-11-16(24)19(17(25)12-15)23(26,27)28/h4-8,11-12,18H,9-10,13H2,1-3H3,(H,29,31).
What are the key properties of tert-butyl 4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-2-(phenylmethoxycarbonylamino)butanoate?
tert-butyl 4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-2-(phenylmethoxycarbonylamino)butanoate has a molecular weight of 473.44 g/mol, XLogP of 5.55, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-2-(phenylmethoxycarbonylamino)butanoate is sourced from PubChem (CID 155695245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).