tert-butyl N-[(2S)-1-[3-chloro-2-[(3,5-difluoroanilino)carbamoyl]anilino]-1-oxobutan-2-yl]carbamate

C22H25ClF2N4O4 — CID 90063410

IUPACtert-butyl N-[(2S)-1-[3-chloro-2-[(3,5-difluoroanilino)carbamoyl]anilino]-1-oxobutan-2-yl]carbamate
SMILESCC[C@H](NC(=O)OC(C)(C)C)C(=O)Nc1cccc(Cl)c1C(=O)NNc1cc(F)cc(F)c1
InChIInChI=1S/C22H25ClF2N4O4/c1-5-16(27-21(32)33-22(2,3)4)19(30)26-17-8-6-7-15(23)18(17)20(31)29-28-14-10-12(24)9-13(25)11-14/h6-11,16,28H,5H2,1-4H3,(H,26,30)(H,27,32)(H,29,31)/t16-/m0/s1
InChIKeyQGKVSNQFUHGJIB-INIZCTEOSA-N
MW482.92 g/mol
LogP4.62
Rot. Bonds7

About tert-butyl N-[(2S)-1-[3-chloro-2-[(3,5-difluoroanilino)carbamoyl]anilino]-1-oxobutan-2-yl]carbamate

tert-butyl N-[(2S)-1-[3-chloro-2-[(3,5-difluoroanilino)carbamoyl]anilino]-1-oxobutan-2-yl]carbamate (PubChem CID 90063410) has the molecular formula C22H25ClF2N4O4 and a molecular weight of 482.92 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[3-chloro-2-[(3,5-difluoroanilino)carbamoyl]anilino]-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[3-chloro-2-[(3,5-difluoroanilino)carbamoyl]anilino]-1-oxobutan-2-yl]carbamate
PubChem CID90063410
Molecular FormulaC22H25ClF2N4O4
Molecular Weight482.92 g/mol
Exact Mass482.15
IUPAC Nametert-butyl N-[(2S)-1-[3-chloro-2-[(3,5-difluoroanilino)carbamoyl]anilino]-1-oxobutan-2-yl]carbamate
SMILESCC[C@H](NC(=O)OC(C)(C)C)C(=O)Nc1cccc(Cl)c1C(=O)NNc1cc(F)cc(F)c1
InChIInChI=1S/C22H25ClF2N4O4/c1-5-16(27-21(32)33-22(2,3)4)19(30)26-17-8-6-7-15(23)18(17)20(31)29-28-14-10-12(24)9-13(25)11-14/h6-11,16,28H,5H2,1-4H3,(H,26,30)(H,27,32)(H,29,31)/t16-/m0/s1
InChIKeyQGKVSNQFUHGJIB-INIZCTEOSA-N
XLogP4.62
TPSA108.56 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.92
LogP ≤ 54.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(1-(3-Chloro-2-formyl-phenylcarbamoyl)-2-methyl-propyl)-carbamic acid tert-butyl ester
CID 5288602
N-(3-chloro-2-methylphenyl)-2-[2-(2-fluorobenzoyl)hydrazino]-2-oxoacetamide
CID 7726312
4-[[(N-(2-(tert-butoxycarbonylamino)-4,5-difluorobenzoyl)glycyl)amino]methyl]-1-(4-chlorobenzyl)piperidine
CID 18426199
{1-[3-Chloro-2-(3,5-difluoro-phenylcarbamoyl)-phenylcarbamoyl]-ethyl}-carbamic acid tert-butyl ester
CID 59841047
tert-butyl N-[(2S)-1-[2-[(3-cyanoanilino)carbamoyl]-3-fluoroanilino]-1-oxobutan-2-yl]carbamate
CID 90063394
tert-butyl N-[(1S)-1-[5-chloro-3-(2,6-dichloro-4-fluoroanilino)-4-oxoquinazolin-2-yl]ethyl]carbamate
CID 90063461
tert-butyl N-[(2S)-1-[2-[(2,6-difluoroanilino)carbamoyl]-3-fluoroanilino]-1-oxobutan-2-yl]carbamate
CID 90063486
tert-butyl N-[(2S)-1-[3-fluoro-2-[(4-fluoroanilino)carbamoyl]anilino]-1-oxobutan-2-yl]carbamate
CID 90063720
tert-butyl N-[(1S)-1-[5-chloro-3-(4-fluoroanilino)-4-oxoquinazolin-2-yl]ethyl]carbamate
CID 90063733
tert-butyl N-[(S)-[5-chloro-3-(4-fluoroanilino)-4-oxoquinazolin-2-yl]-cyclopropylmethyl]carbamate
CID 90063997
tert-butyl N-[1-[5-chloro-3-(4-fluoroanilino)-4-oxoquinazolin-2-yl]-2,2,2-trifluoroethyl]carbamate
CID 90064001
N-[2-[2-(3-chloro-4-fluorophenyl)-4-methyl-3,6-dioxo-4,7-dihydro-1H-pyrazolo[4,3-c]pyridin-5-yl]ethyl]-4-fluorobenzamide
CID 91462856

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[3-chloro-2-[(3,5-difluoroanilino)carbamoyl]anilino]-1-oxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[3-chloro-2-[(3,5-difluoroanilino)carbamoyl]anilino]-1-oxobutan-2-yl]carbamate (CID 90063410) is tert-butyl N-[(2S)-1-[3-chloro-2-[(3,5-difluoroanilino)carbamoyl]anilino]-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[3-chloro-2-[(3,5-difluoroanilino)carbamoyl]anilino]-1-oxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[3-chloro-2-[(3,5-difluoroanilino)carbamoyl]anilino]-1-oxobutan-2-yl]carbamate is CC[C@H](NC(=O)OC(C)(C)C)C(=O)Nc1cccc(Cl)c1C(=O)NNc1cc(F)cc(F)c1.
What is the InChIKey of tert-butyl N-[(2S)-1-[3-chloro-2-[(3,5-difluoroanilino)carbamoyl]anilino]-1-oxobutan-2-yl]carbamate?
The InChIKey is QGKVSNQFUHGJIB-INIZCTEOSA-N. The full InChI is InChI=1S/C22H25ClF2N4O4/c1-5-16(27-21(32)33-22(2,3)4)19(30)26-17-8-6-7-15(23)18(17)20(31)29-28-14-10-12(24)9-13(25)11-14/h6-11,16,28H,5H2,1-4H3,(H,26,30)(H,27,32)(H,29,31)/t16-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[3-chloro-2-[(3,5-difluoroanilino)carbamoyl]anilino]-1-oxobutan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[3-chloro-2-[(3,5-difluoroanilino)carbamoyl]anilino]-1-oxobutan-2-yl]carbamate has a molecular weight of 482.92 g/mol, XLogP of 4.62, 7 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-[3-chloro-2-[(3,5-difluoroanilino)carbamoyl]anilino]-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 90063410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).