tert-butyl N-[3-(4-hydroxyphenyl)-1-oxo-1-[[4-(trifluoromethyl)phenyl]methylamino]propan-2-yl]carbamate

C22H25F3N2O4 — CID 175450551

IUPACtert-butyl N-[3-(4-hydroxyphenyl)-1-oxo-1-[[4-(trifluoromethyl)phenyl]methylamino]propan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(Cc1ccc(O)cc1)C(=O)NCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H25F3N2O4/c1-21(2,3)31-20(30)27-18(12-14-6-10-17(28)11-7-14)19(29)26-13-15-4-8-16(9-5-15)22(23,24)25/h4-11,18,28H,12-13H2,1-3H3,(H,26,29)(H,27,30)
InChIKeyKRNMPYNMYGXJBE-UHFFFAOYSA-N
MW438.45 g/mol
LogP4.16
Rot. Bonds6

About tert-butyl N-[3-(4-hydroxyphenyl)-1-oxo-1-[[4-(trifluoromethyl)phenyl]methylamino]propan-2-yl]carbamate

tert-butyl N-[3-(4-hydroxyphenyl)-1-oxo-1-[[4-(trifluoromethyl)phenyl]methylamino]propan-2-yl]carbamate (PubChem CID 175450551) has the molecular formula C22H25F3N2O4 and a molecular weight of 438.45 g/mol. Its IUPAC name is tert-butyl N-[3-(4-hydroxyphenyl)-1-oxo-1-[[4-(trifluoromethyl)phenyl]methylamino]propan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(4-hydroxyphenyl)-1-oxo-1-[[4-(trifluoromethyl)phenyl]methylamino]propan-2-yl]carbamate
PubChem CID175450551
Molecular FormulaC22H25F3N2O4
Molecular Weight438.45 g/mol
Exact Mass438.18
IUPAC Nametert-butyl N-[3-(4-hydroxyphenyl)-1-oxo-1-[[4-(trifluoromethyl)phenyl]methylamino]propan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(Cc1ccc(O)cc1)C(=O)NCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H25F3N2O4/c1-21(2,3)31-20(30)27-18(12-14-6-10-17(28)11-7-14)19(29)26-13-15-4-8-16(9-5-15)22(23,24)25/h4-11,18,28H,12-13H2,1-3H3,(H,26,29)(H,27,30)
InChIKeyKRNMPYNMYGXJBE-UHFFFAOYSA-N
XLogP4.16
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.45
LogP ≤ 54.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[1-amino-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl]carbamate
CID 155783295
propan-2-yl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)phenyl]propanoate
CID 57410557
tert-butyl N-[3-(4-chlorophenyl)-1-[2-(4-hydroxyphenyl)ethylamino]-1-oxopropan-2-yl]carbamate
CID 134834483
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[4-(trifluoromethyl)phenoxy]phenyl]propanoic acid
CID 154815308
tert-butyl N-[1-[4-(trifluoromethyl)phenyl]propan-2-yl]carbamate
CID 143988423
bis((2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid);zinc
CID 11114823
tert-butyl N-[(2S)-1-oxo-3-phenyl-1-(2,2,2-trifluoroethylamino)propan-2-yl]carbamate
CID 51108543
2-amino-3-(4-hydroxyphenyl)-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide
CID 175450549
tert-butyl N-[(2S)-1-oxo-3-(4-phenylmethoxyphenyl)-1-(pyridin-4-ylmethylamino)propan-2-yl]carbamate
CID 70068071
tert-butyl N-[1-[[2-(benzylamino)-1-(2,6-dimethylphenyl)-2-oxoethyl]-methylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
CID 18066629
tert-butyl N-[3-(4-fluorophenyl)-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]carbamate
CID 123454328
2-(carbamoylamino)-3-phenyl-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide
CID 18164591

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(4-hydroxyphenyl)-1-oxo-1-[[4-(trifluoromethyl)phenyl]methylamino]propan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[3-(4-hydroxyphenyl)-1-oxo-1-[[4-(trifluoromethyl)phenyl]methylamino]propan-2-yl]carbamate (CID 175450551) is tert-butyl N-[3-(4-hydroxyphenyl)-1-oxo-1-[[4-(trifluoromethyl)phenyl]methylamino]propan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[3-(4-hydroxyphenyl)-1-oxo-1-[[4-(trifluoromethyl)phenyl]methylamino]propan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[3-(4-hydroxyphenyl)-1-oxo-1-[[4-(trifluoromethyl)phenyl]methylamino]propan-2-yl]carbamate is CC(C)(C)OC(=O)NC(Cc1ccc(O)cc1)C(=O)NCc1ccc(C(F)(F)F)cc1.
What is the InChIKey of tert-butyl N-[3-(4-hydroxyphenyl)-1-oxo-1-[[4-(trifluoromethyl)phenyl]methylamino]propan-2-yl]carbamate?
The InChIKey is KRNMPYNMYGXJBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F3N2O4/c1-21(2,3)31-20(30)27-18(12-14-6-10-17(28)11-7-14)19(29)26-13-15-4-8-16(9-5-15)22(23,24)25/h4-11,18,28H,12-13H2,1-3H3,(H,26,29)(H,27,30).
What are the key properties of tert-butyl N-[3-(4-hydroxyphenyl)-1-oxo-1-[[4-(trifluoromethyl)phenyl]methylamino]propan-2-yl]carbamate?
tert-butyl N-[3-(4-hydroxyphenyl)-1-oxo-1-[[4-(trifluoromethyl)phenyl]methylamino]propan-2-yl]carbamate has a molecular weight of 438.45 g/mol, XLogP of 4.16, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(4-hydroxyphenyl)-1-oxo-1-[[4-(trifluoromethyl)phenyl]methylamino]propan-2-yl]carbamate is sourced from PubChem (CID 175450551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).