tert-butyl N-[(2S)-1-[4-(difluoromethoxy)-N-methylanilino]-3-(3,5-difluorophenyl)-1-oxopropan-2-yl]carbamate

C22H24F4N2O4 — CID 134371554

IUPACtert-butyl N-[(2S)-1-[4-(difluoromethoxy)-N-methylanilino]-3-(3,5-difluorophenyl)-1-oxopropan-2-yl]carbamate
SMILESCN(C(=O)[C@H](Cc1cc(F)cc(F)c1)NC(=O)OC(C)(C)C)c1ccc(OC(F)F)cc1
InChIInChI=1S/C22H24F4N2O4/c1-22(2,3)32-21(30)27-18(11-13-9-14(23)12-15(24)10-13)19(29)28(4)16-5-7-17(8-6-16)31-20(25)26/h5-10,12,18,20H,11H2,1-4H3,(H,27,30)/t18-/m0/s1
InChIKeySQIXAQBACJRHBG-SFHVURJKSA-N
MW456.44 g/mol
LogP4.66
Rot. Bonds7

About tert-butyl N-[(2S)-1-[4-(difluoromethoxy)-N-methylanilino]-3-(3,5-difluorophenyl)-1-oxopropan-2-yl]carbamate

tert-butyl N-[(2S)-1-[4-(difluoromethoxy)-N-methylanilino]-3-(3,5-difluorophenyl)-1-oxopropan-2-yl]carbamate (PubChem CID 134371554) has the molecular formula C22H24F4N2O4 and a molecular weight of 456.44 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[4-(difluoromethoxy)-N-methylanilino]-3-(3,5-difluorophenyl)-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[4-(difluoromethoxy)-N-methylanilino]-3-(3,5-difluorophenyl)-1-oxopropan-2-yl]carbamate
PubChem CID134371554
Molecular FormulaC22H24F4N2O4
Molecular Weight456.44 g/mol
Exact Mass456.17
IUPAC Nametert-butyl N-[(2S)-1-[4-(difluoromethoxy)-N-methylanilino]-3-(3,5-difluorophenyl)-1-oxopropan-2-yl]carbamate
SMILESCN(C(=O)[C@H](Cc1cc(F)cc(F)c1)NC(=O)OC(C)(C)C)c1ccc(OC(F)F)cc1
InChIInChI=1S/C22H24F4N2O4/c1-22(2,3)32-21(30)27-18(11-13-9-14(23)12-15(24)10-13)19(29)28(4)16-5-7-17(8-6-16)31-20(25)26/h5-10,12,18,20H,11H2,1-4H3,(H,27,30)/t18-/m0/s1
InChIKeySQIXAQBACJRHBG-SFHVURJKSA-N
XLogP4.66
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.44
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[(2S)-3-(3,5-difluorophenyl)-1-(4-ethyl-N-methylanilino)-1-oxopropan-2-yl]carbamate;sulfane
CID 160783229
phenyl N-[(2S)-1-[4-(difluoromethoxy)-N-methylanilino]-3-(3,5-difluorophenyl)-1-oxopropan-2-yl]carbamate
CID 122648168
tert-butyl N-[1-(N-methylanilino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 42943863
(2S)-3-[4-(difluoromethoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 7263171
tert-butyl N-[3-(3-bromophenyl)-1-(4-methoxy-N-methylanilino)-1-oxopropan-2-yl]carbamate
CID 90312340
tert-butyl N-[2-[[1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]carbamate
CID 175242308
methyl (2S)-3-(3-fluoro-5-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 170790955
(2S)-3-(3,5-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;methyl (2S)-2-(chloroamino)-3-(3,5-difluorophenyl)propanoate
CID 158755602
tert-butyl N-[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-4-phenylbutan-2-yl]carbamate;molecular hydrogen
CID 144836107
tert-butyl N-[(2S)-1-[1,3-benzothiazol-5-yl(methyl)amino]-4-(3,5-difluorophenyl)-1-oxobutan-2-yl]carbamate;molecular hydrogen
CID 145176180
(2S)-2-[[2-[3-[2-[[(2S)-1-[4-(difluoromethoxy)-N-ethylanilino]-3-(3,5-difluorophenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]acetyl]amino]-N-[4-(difluoromethoxy)phenyl]-3-(3,5-difluorophenyl)-N-ethylpropanamide
CID 122647589
3-(3,5-difluorophenyl)-2-[(2-fluorophenyl)sulfonylcarbamoylamino]-N-(4-methoxyphenyl)-N-methylpropanamide
CID 118037987

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[4-(difluoromethoxy)-N-methylanilino]-3-(3,5-difluorophenyl)-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[4-(difluoromethoxy)-N-methylanilino]-3-(3,5-difluorophenyl)-1-oxopropan-2-yl]carbamate (CID 134371554) is tert-butyl N-[(2S)-1-[4-(difluoromethoxy)-N-methylanilino]-3-(3,5-difluorophenyl)-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[4-(difluoromethoxy)-N-methylanilino]-3-(3,5-difluorophenyl)-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[4-(difluoromethoxy)-N-methylanilino]-3-(3,5-difluorophenyl)-1-oxopropan-2-yl]carbamate is CN(C(=O)[C@H](Cc1cc(F)cc(F)c1)NC(=O)OC(C)(C)C)c1ccc(OC(F)F)cc1.
What is the InChIKey of tert-butyl N-[(2S)-1-[4-(difluoromethoxy)-N-methylanilino]-3-(3,5-difluorophenyl)-1-oxopropan-2-yl]carbamate?
The InChIKey is SQIXAQBACJRHBG-SFHVURJKSA-N. The full InChI is InChI=1S/C22H24F4N2O4/c1-22(2,3)32-21(30)27-18(11-13-9-14(23)12-15(24)10-13)19(29)28(4)16-5-7-17(8-6-16)31-20(25)26/h5-10,12,18,20H,11H2,1-4H3,(H,27,30)/t18-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[4-(difluoromethoxy)-N-methylanilino]-3-(3,5-difluorophenyl)-1-oxopropan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[4-(difluoromethoxy)-N-methylanilino]-3-(3,5-difluorophenyl)-1-oxopropan-2-yl]carbamate has a molecular weight of 456.44 g/mol, XLogP of 4.66, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[4-(difluoromethoxy)-N-methylanilino]-3-(3,5-difluorophenyl)-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 134371554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).