tert-butyl N-[(2S)-1-[4-fluoro-2-[3-(methylcarbamoyl)anilino]anilino]-1-oxopropan-2-yl]carbamate

C22H27FN4O4 — CID 67432278

IUPACtert-butyl N-[(2S)-1-[4-fluoro-2-[3-(methylcarbamoyl)anilino]anilino]-1-oxopropan-2-yl]carbamate
SMILESCNC(=O)c1cccc(Nc2cc(F)ccc2NC(=O)[C@H](C)NC(=O)OC(C)(C)C)c1
InChIInChI=1S/C22H27FN4O4/c1-13(25-21(30)31-22(2,3)4)19(28)27-17-10-9-15(23)12-18(17)26-16-8-6-7-14(11-16)20(29)24-5/h6-13,26H,1-5H3,(H,24,29)(H,25,30)(H,27,28)/t13-/m0/s1
InChIKeyPQGMVLHFPZYUGX-ZDUSSCGKSA-N
MW430.48 g/mol
LogP3.78
Rot. Bonds6

About tert-butyl N-[(2S)-1-[4-fluoro-2-[3-(methylcarbamoyl)anilino]anilino]-1-oxopropan-2-yl]carbamate

tert-butyl N-[(2S)-1-[4-fluoro-2-[3-(methylcarbamoyl)anilino]anilino]-1-oxopropan-2-yl]carbamate (PubChem CID 67432278) has the molecular formula C22H27FN4O4 and a molecular weight of 430.48 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[4-fluoro-2-[3-(methylcarbamoyl)anilino]anilino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[4-fluoro-2-[3-(methylcarbamoyl)anilino]anilino]-1-oxopropan-2-yl]carbamate
PubChem CID67432278
Molecular FormulaC22H27FN4O4
Molecular Weight430.48 g/mol
Exact Mass430.20
IUPAC Nametert-butyl N-[(2S)-1-[4-fluoro-2-[3-(methylcarbamoyl)anilino]anilino]-1-oxopropan-2-yl]carbamate
SMILESCNC(=O)c1cccc(Nc2cc(F)ccc2NC(=O)[C@H](C)NC(=O)OC(C)(C)C)c1
InChIInChI=1S/C22H27FN4O4/c1-13(25-21(30)31-22(2,3)4)19(28)27-17-10-9-15(23)12-18(17)26-16-8-6-7-14(11-16)20(29)24-5/h6-13,26H,1-5H3,(H,24,29)(H,25,30)(H,27,28)/t13-/m0/s1
InChIKeyPQGMVLHFPZYUGX-ZDUSSCGKSA-N
XLogP3.78
TPSA108.56 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.48
LogP ≤ 53.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[1-(2-anilino-4-fluoroanilino)-1-oxopropan-2-yl]carbamate
CID 77456384
tert-butyl N-[1-[5-fluoro-2-[(5-fluoro-3-pyridinyl)amino]anilino]-1-oxopropan-2-yl]carbamate
CID 67433468
methyl 3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]benzoate
CID 11110067
tert-butyl N-[1-[4-fluoro-2-(pyridin-3-ylamino)anilino]-1-oxobutan-2-yl]carbamate
CID 77456075
3,5-bis[[(2S)-2-[[3,5-bis[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]benzoyl]amino]propanoyl]amino]benzoic acid
CID 102088002
tert-butyl N-[1-oxo-1-[[2-[3-(trifluoromethoxy)anilino]-3-pyridinyl]amino]propan-2-yl]carbamate
CID 70981962
tert-butyl N-[(2S)-1-oxo-1-[[2-[3-(trifluoromethoxy)anilino]-3-pyridinyl]amino]propan-2-yl]carbamate
CID 70981965
tert-butyl N-[2-[3-(methylcarbamoyl)anilino]propyl]carbamate
CID 103387419
tert-butyl N-[1-(2-anilino-3-bromoanilino)-1-oxopropan-2-yl]carbamate
CID 77456294
3-[[1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl]amino]-N-methylbenzamide
CID 51243989
tert-butyl N-[1-(3,4-difluoroanilino)-1-oxopropan-2-yl]carbamate
CID 43184932
3-[[1-(2-methoxyanilino)-1-oxopropan-2-yl]amino]-N-methylbenzamide
CID 17485799

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[4-fluoro-2-[3-(methylcarbamoyl)anilino]anilino]-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[4-fluoro-2-[3-(methylcarbamoyl)anilino]anilino]-1-oxopropan-2-yl]carbamate (CID 67432278) is tert-butyl N-[(2S)-1-[4-fluoro-2-[3-(methylcarbamoyl)anilino]anilino]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[4-fluoro-2-[3-(methylcarbamoyl)anilino]anilino]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[4-fluoro-2-[3-(methylcarbamoyl)anilino]anilino]-1-oxopropan-2-yl]carbamate is CNC(=O)c1cccc(Nc2cc(F)ccc2NC(=O)[C@H](C)NC(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl N-[(2S)-1-[4-fluoro-2-[3-(methylcarbamoyl)anilino]anilino]-1-oxopropan-2-yl]carbamate?
The InChIKey is PQGMVLHFPZYUGX-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H27FN4O4/c1-13(25-21(30)31-22(2,3)4)19(28)27-17-10-9-15(23)12-18(17)26-16-8-6-7-14(11-16)20(29)24-5/h6-13,26H,1-5H3,(H,24,29)(H,25,30)(H,27,28)/t13-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[4-fluoro-2-[3-(methylcarbamoyl)anilino]anilino]-1-oxopropan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[4-fluoro-2-[3-(methylcarbamoyl)anilino]anilino]-1-oxopropan-2-yl]carbamate has a molecular weight of 430.48 g/mol, XLogP of 3.78, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[4-fluoro-2-[3-(methylcarbamoyl)anilino]anilino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 67432278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).